program start     15:23:29  05/09/2012                                          
 npes =      1 << m_Parallel_get_nproc_from_arg>>
 set default ne and nk
 ne, nk =            1           1
 nrank_e =   1
 nrank_k =   1
 Revision:  112                                                          
 @(#)system=linux                                                        
 phaseUnif                                                               
 --- << CPP options defined in the makefile >> --
 Parallization: MPI
 MGS  = TRANSPOSE
 FFT WF  = FFTW3
 FFT CD  = FFTW3
 NONLOCAL_DGEMM is defined
 MGS_DGEMM is defined
 SUBMAT_DGEMM is defined
 FORCE_DGEMM is defined
 LMM_PREVIOUS is not defined
 ----------------------------------------------
 FFILENAMES = ./file_names.data , newly opened  
 !! mpifiletypes is not read
 F_POT(1) = ./Si_ggapbe_nc_01.pp                                        
 --- existance check of continue files ---
 F_CNTN     (= ./continue.data ) existing
 F_CNTN_BIN (= ./continue_bin.data ) existing
 F_ZAJ      (= ./zaj.data ) existing
 F_CHGT     (= ./nfchgt.data ) existing
 contfiles  (= continue files ) existing
 3contfiles (= 3continue files ) existing
 -----------------------------------------
 F_INP      = ./nfinp.data , newly opened  
 F_DYNM     = ./nfdynm.data , newly opened  
 F_ENF      = ./nfefn.data , newly opened  
 !*--- input-file style = NEW
 !!  F_INP = ./nfinp.data                    
 !** driver = general
 !** condition = initial                        icond =        0
 !** continuation_using_ppdata =     0
 !** sw_use_wfred =   0
 !** MGS_DGEMM is defined
 !** NONLOCAL_DGEMM is defined
 !** SUBMAT_DGEMM is defined
 !** FORCE_DGEMM is defined
 !** sw_ekzaj =          0
 !** cpumax =    8640000000000.00000000 (sec)
 !** max_iteration = 1000000000
 !** nfstopcheck =          1
 !** multiple_replica_mode =          0
 !** sw_ekzaj =          0
 !** gmax =   4.0000
 !** gmaxp =   8.0000
 !** fftsize_factor_gmaxp =   1.0000
 !** gmaxp_reduced        =   8.0000
 tag_succession is found, iret(succession) =     1
 !** initial_chg = 
 !** --- parameters for force_convergence --
 !** forccr (=max_force) =       0.10000000D-02
 !** force_error_check_mode = OFF
 !** max_force_edelta_i =       0.10000000D+02
 !## evaluating energy before charge construction is            0
 !** --- parameters for rmm ---
 !** rr_Critical_Value =       0.10000000D-14
 !** edelta_change_to_rmm =       0.10000000D-02
 !** rmm_precal_phase_matm =          0
 !** save_memory_mode =          0
 !** --- id, sol, till_n,  dts, dte, itr, var, prec, cmix, submat ---
 !**      - for_init_str -
 !**   1  56     2  0.200  0.200 100  0  1  1  1
 !**   2   5    -1  0.200  0.200 100  0  1  1  1
 !** n_Charge_Mixing_way =     1
 !** sw_recomposing =     1
 !** spin_density_mixfactor =   1.0000
 !** --- id, method, rmxs, rmxe, itr, var, prec, istr, nbxmix, update ---
 !**        1     5  0.400  0.400  100    0    1    3   15    2
 *** sw_mix_charge_hardpart is set to default,            0
 !** sw_recomposing =     1
 !** metric ratio   =    -1
 !** spin_density_mixfactor =   1.0000
 !** --- spin density ---
 !**  force simple mixing to spin density :     0
 !**  apply preconditioning to spin density :     0
 !**  apply metric to spin density :              0
 !** --- structure_evolution ---
 !** imdalg =    16 (= BFGS)
 !** dtio =   100.0000
 !** sw_phonon =            0
 !** imag =      0
 !** imag, nspin, af =      0     1     0 <<m_CtrlP_set_nspin_and_af>>
 !** inversion_symmetry =      1
 !** symmetry_check_criterion =       0.10000000D-11
 !*  tag_method is found
 !** symmetry_method =     -1
 !** misalignment =    0.1000000015
 !*  tag_tspace is found
 !** il =     1 <<m_CS_rd_n.set_lattice_system>>
 !** il =                        primitive
 !** ngen =     1 <<m_CS_rd_n>>
 !** unit_cell_type =      0 [bravais] <<m_CS_rd_n>>
 !** a,b,c,ca,cb,cc =    14.512000    7.256000   47.243150    0.000000    0.000000    0.000000 <<m_CS_rd_n>>
 !** avec =    14.512000    0.000000    0.000000
 !** bvec =     0.000000    7.256000    0.000000
 !** cvec =     0.000000    0.000000   47.243150
 !** ucinptype =      1
 !** primitive unit cell vectors are given as
 !** avec =    14.512000    0.000000    0.000000
 !** bvec =     0.000000    7.256000    0.000000
 !** cvec =     0.000000    0.000000   47.243150
 !** number of atoms =    10
 !** natm2, natm =     20    10
 !** natm2, natm =     20    10 <<set_atompos_and_etc>>
 !** -- tag_constraint is not found --
 !** -- << set_element_detail >> --
 !** iatomn(     1) =  14.0000
 !** deviation( 1) of the Gauss. distrib. func. for the initial charge construction =    1.83000
 !** ityp =      1 : iatomn,amion,zeta1,alfa,qex,type =  14.0000  51196.4212  0.0000  0.1493  0.0000   Si  
 !** === Atomic coordinates ==
 !**   id  ( coordinates_in_Intrnal_sys  ) (  coordinates_in_Cartsian_system  ) weight    ityp
 !**       (   rx         ry         rz  ) (    rx          ry          rz    )      imdtyp    species
 !**     1   0.341380   0.750000   0.247611      4.9541      5.4420     11.6979  2     1  1   Si  
 !**     2   0.632536   0.750000   0.228063      9.1794      5.4420     10.7744  2     1  1   Si  
 !**     3   0.262290   0.250000   0.192368      3.8064      1.8140      9.0881  2     1  1   Si  
 !**     4   0.737630   0.250000   0.192348     10.7045      1.8140      9.0871  2     1  1   Si  
 !**     5   0.000000   0.250000   0.140956      0.0000      1.8140      6.6592  2     1  1   Si  
 !**     6   0.500000   0.250000   0.133136      7.2560      1.8140      6.2898  2     1  1   Si  
 !**     7   0.000000   0.750000   0.084077      0.0000      5.4420      3.9721  2     1  1   Si  
 !**     8   0.500000   0.750000   0.080043      7.2560      5.4420      3.7815  2     1  1   Si  
 !**     9   0.250000   0.750000   0.028026      3.6280      5.4420      1.3240  2     1  1   Si  
 !**    10   0.750000   0.750000   0.028026     10.8840      5.4420      1.3240  2     1  1   Si  
 !** i =     1 element_name = Si  
 !**   ia1 - ia2, ityp, ionic_mass 
 !**    1 -   10   1         51196.42120
 !** base_reduction_for_GAMMA =   1 (=default value) <<m_Kp_rd_n>>
 !** base_symmetrization_for_GAMMA =   1 (=default value) <<m_Kp_rd_n>>
 !** a method of sampling is not defined in the accuracy block <<m_Kp_rd_n>>
<< Monkhorst-Pack scheme
 MP index:   2   4   1
 kp shift:    0.50000    0.50000    0.50000
 il =   1
 use_trs =   1
   Monkhorst-Pack scheme >>
 
 <***   PAW one center integral   ***>
 1-th element : Si : sphericalharmonicsexpansion : dnr =  1
 F_INP      = ./nfinp.data , newly opened  
 --- check of file_names ---
 F_INP      = ./nfinp.data
 F_POT(1)   = ./Si_ggapbe_nc_01.pp
 F_POT(2)   = ./fort.38
 F_POT(3)   = ./fort.39
 F_KPOINT   = ./kpoint.data
 F_CHGT     = ./nfchgt.data
 F_CNTN     = ./continue.data
 F_CNTN_BIN = ./continue_bin.data
 F_ZAJ      = ./zaj.data
 F_STOP     = ./nfstop.data
 F_NEB_OUT   = ./output_neb                                                
 F_IMAGE(0)  = ./endpoint0.data                                            
 F_IMAGE(-1) = ./endpoint1.data                                            
 F_CNTN_BIN_PAW = ./continue_bin_paw.data                                     
 !! af_t =          0
 -- af =      0 <m_CtrlP_set_af>
 !! af_t (after m_CtrlP_set_af) =      0
  << rltv, altv >>
  0.4330  0.0000  0.0000            14.5120  0.0000  0.0000
  0.0000  0.8659  0.0000             0.0000  7.2560  0.0000
  0.0000  0.0000  0.1330             0.0000  0.0000 47.2431
 -- m_CS_alloc_op_tau --
 !! nopr, af =     4    0
a1=  14.51200 a2=   7.25600 a3=  47.24315  a.u.
a =  90.00000 b =  90.00000 g =  90.00000  deg.
axis angle  18.95422  deg.
System is not hexagonal nor rhombohedral
TSPACE Generators:
igen,jgen(2,3)= 3(c2y  )    0/ 1    1/ 2    0/ 1
igen,jgen(2,3)=25(ie   )    0/ 1    0/ 1    0/ 1
 !! af_t =          0
 -- af =      0 <m_CtrlP_set_af>
 !! af_t (after m_CtrlP_set_af) =      0
  << rltv, altv >>
  0.4330  0.0000  0.0000            14.5120  0.0000  0.0000
  0.0000  0.8659  0.0000             0.0000  7.2560  0.0000
  0.0000  0.0000  0.1330             0.0000  0.0000 47.2431
 Atomic coordinates were symmetrized.
 === Symmetrized Cartesian coordinates and errors===
   1       4.954106560       5.442000000      11.697920000       0.000000000
   2       9.179367584       5.442000000      10.774400000       0.000000000
   3       3.806352480       1.814000000       9.088052480       0.000000000
   4      10.704486560       1.814000000       9.087128960       0.000000000
   5       0.000000000       1.814000000       6.659194880       0.000000000
   6       7.256000000       1.814000000       6.289786880       0.000000000
   7       0.000000000       5.442000000       3.972059520       0.000000000
   8       7.256000000       5.442000000       3.781506560       0.000000000
   9       3.628000000       5.442000000       1.324019840       0.000000000
  10      10.884000000       5.442000000       1.324019840       0.000000000
 === Symmetrized internal coordinates ===
   1       0.341380000       0.750000000       0.247610925
   2       0.632536355       0.750000000       0.228062694
   3       0.262290000       0.250000000       0.192367624
   4       0.737630000       0.250000000       0.192348076
   5       0.000000000       0.250000000       0.140955777
   6       0.500000000       0.250000000       0.133136484
   7       0.000000000       0.750000000       0.084076941
   8       0.500000000       0.750000000       0.080043489
   9       0.250000000       0.750000000       0.028025647
  10       0.750000000       0.750000000       0.028025647
=== Lattice parameters ===
a    ,b   ,c     =     14.51200000     7.25600000    47.24314980 Bohr
alpha,beta,gamma =     90.00000000    90.00000000    90.00000000 degree
             Bravais lattice: mP
Crystallographic point group: C2h 2/m  
                 Space group: P2_1/c    
 -- allocation of napt --
 !! natm =    10 nopr+af =     4
  -- OK symmetry check of atomic coordinates
 kimg =     1 (m_CtrlP_set_kimg)
  ! Size of rhombohedrons which contain spheres of G_vectors being smaller than 
 gmax and gmaxp
  KNX ,KNY ,KNZ  =     19    10    61
  KNXP,KNYP,KNZP =     19    10    61
  knxp_reduced, knyp_reduced, knzp_reduced =     19    10    61
  --- fft_box_size <<m_FFT_set_box_sizes>> ---
  WF    40   20  128
  CD    40   20  128
 !pwBS kg0, kg, kgp =       5379     43063     43063
 !pwBS kgp_reduced  =      43063
 !pwBS   kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp))
  !kg  =        43063
  !kgp =        43063
  !kgp_reduced =        43063
 << m_Parallel_init_mpi_kngp >>
 !|| kngp =        43063
 !|| -- is_kngp(ista_kngp),  ie_kngp(iend_kngp) --
 !||          1     43063
 !pwbs  ngshell =     4091
  --- Symmetry Operations (CARTS, PUCV) ---
 !! nopr+af, n =      4     4
  #symmetry op. =            1 e    
  1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.0000
  0.0000  1.0000  0.0000  0.0000     0.0000  1.0000  0.0000  0.0000
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000  1.0000  0.0000
  #symmetry op. =            2 c2y  
 -1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.0000
  0.0000  1.0000  0.0000  3.6280     0.0000  1.0000  0.0000  0.5000
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000 -1.0000  0.0000
  #symmetry op. =            3 ie   
 -1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.0000
  0.0000 -1.0000  0.0000  0.0000     0.0000 -1.0000  0.0000  0.0000
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000 -1.0000  0.0000
  #symmetry op. =            4 ic2y 
  1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.0000
  0.0000 -1.0000  0.0000  3.6280     0.0000 -1.0000  0.0000  0.5000
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000  1.0000  0.0000
  n_rGpv =           19          10          61
  mmdim  =           38          20         122
 !pwBS: g_list size =        38       20      122
 !pwBS: (ngpt_l)s are all decided by using g_list
 !|| ggacmp_parallel =   0
 !|| nrank_ggacmp, npes_cdfft, nrest_cdfft
 !||   =          1         1         0 <<m_Parallel_init_mpi_cdfft>>
 !|| myrank_ggacmp, myrank_cdfft
 !|| =          0         0 <<m_Parallel_init_mpi_cdfft>>
 !|| map_pe2ggacmp
 !||     0
 !|| map_pe2cdfft
 !||     0
  ---- (WF)FFT size ----
     (nfft, fft_box_size_WF)
 FFT total elements(including work area) =     107520
 FFT box adjustable dimension            =    42   20  128
 FFT box real dimension                  =    40   20  128
  ---- (CD)FFT size ----
     (nfftps, fft_box_size_CD)
 FFT total elements(including work area) =     107520
 FFT box adjustable dimension            =    42   20  128
 FFT box real dimension                  =    40   20  128
  ---- (CD_c)FFT size ----
     (nfftp, fft_box_size_CD_c)
 FFT total elements(including work area) =     107520
 FFT box adjustable dimension            =    42   20  128
 !(init_fft_coef_WF) nl, nm, nn   =       40      20     128
 !(init_fft_coef_WF) plan_WF(1:2) =            202742912           203668416
 !(CDFFT_setup) nl, nm, nn   =       40      20     128
 !(CDFFT_setup) plan_CD(1:2) =            203685056           203701888
 !kpgnrt way_ksample =      5
 !kpgnrt nbztyp      =    100
 !kpgnrt nbztyp_spg  =      0
 !kp kv3 =     2 nspin =     1
 !kpgnrt way_ksample =      5
 !kpgnrt nbztyp      =    100
 !kpgnrt nbztyp_spg  =      0
 Special k-points generation starts.
 number of k-points in MP mesh        =     8
 number of k-points in full BZ        =     8
 Special k-points generation ends.
 
  === k-points generated ===
 ik        CARTS                      BUCS                   QITG
   1  0.1082  0.3247  0.0665     0.2500  0.3750  0.5000     0.5000
   2  0.1082  0.1082  0.0665     0.2500  0.1250  0.5000     0.5000

 <<< m_pwBS_for_each_WF >>>
 !# ** kg1_ext, kg1, nbmx (=matrix size) =     5390    5390    6552
 !#  JJT(=sum(iba)) =    10728 MEAN GRV =   3.99928427
 !# pwbs kg_gamma =        0
 
 ! iba(   1) =   5338,  nbase(  5338,   1) =    6552
 ! iba(   2) =   5390,  nbase(  5390,   2) =    6050
 !|| << m_Parallel_init_mpi_elec >>
 !|| neg, kv3 =    48    2
 !|| nrank_e
 !||    i    :    0
 !|| nis_e   :    1
 !|| nie_e   :   48
 !|| nel_e   :   48
 !||    i :    0
 !|| nis_e :    1
 !|| nie_e :   48
 !|| nel_e :   48
 !|| idisp_e :    0
 !|| ---  map_k  ---
 !|| (   i   )  1  2
 !|| ( map_k )  0  0
 !|| -- myrank_k =        0
 !|| -- ista_k, iend_k =        1       2
 !|| kg1 =       5390
 !|| ista_snl =   1
 !|| iend_snl =   2
 !|| << init_mpi_mix >>
 !|| kgpm =        43063
 !|| -- is_kgpm, ie_kgpm --
 !||            1       43063
 !|| << init_mpi_atm >>
 !|| natm =           10
 !|| -- is_natm, ie_natm --
 !||            1          10
 !|| << init_mpi_atm2 >>
 !|| natm2 =           20
 !|| -- is_natm2, ie_natm2 --
 !||            1          20
 !|| -- parallelization parameters for nbmx --
 !||  - ng_nbmx     =            0
 !||  - myrank_nbmx =            0
 !||  - nrank_nbmx  =            1
 !||  - nbmx, nbmx_ext =         6552        6552
 !||  - np_nbmx     =         6552
 !||  - mp_nbmx     =         6552
 !||  - ista_nbmx   =            1
 !||  - iend_nbmx   =         6552
 !|| nfftp, nfftph =     107520     53760 <<m_Parallel_init_mpi_gga>>
 !|| ista_fftph, iend_fftph =          1     53760 <<m_Parallel_init_mpi_gga>>
 !|| --- nis_fftp,nie_fftp,nel_fftp,idisp_fftp ---
 !||  npes_cdfft =            1
 !|| ( npe_cdfft )           1
 !|| ( nis_fftp )           1
 !|| ( nie_fftp )      107520
 !|| ( nel_fftp )      107520
 !|| (idisp_fftp)           0
 !|| ( ista_fftp,  iend_fftp )           1      107520
 !|| --- nis_fftph,nie_fftph,nel_fftph ---
 !|| ( npe_cdfft )           1
 !|| ( nis_fftph)           1
 !|| ( nie_fftph)       53760
 !|| ( nel_fftph)       53760
 !|| ( ista_fftph, iend_fftph)           1       53760
 !|| nfftp =     107520 <<m_Parallel_init_mpi_gga>>
 !|| --- nis_sfftp,nie_sfftp,nel_sfftp,idisp_sfftp ---
 !|| ( npe      )           1
 !|| ( nis_sfftp )           1
 !|| ( nie_sfftp )      107520
 !|| ( nel_sfftp )      107520
 !|| (idisp_sfftp)           0
 !|| ( ista_sfftp,  iend_sfftp )           1      107520
 !|| --- nis_sfftph,nie_sfftph,nel_sfftph ---
 !|| ( npe       )           1
 !|| ( nis_sfftph )           1
 !|| ( nie_sfftph )       53760
 !|| ( nel_sfftph )       53760
 !|| ( ista_sfftph, iend_sfftph)           1       53760
 !|| mype, newmype, newpes, mpi_ggacmp_cross_world =            0           0           1 -2080374781
 !|| ik =          1 iba(  1) =       5338 <<m_Parallel_init_mpi_iba>>
 !|| --- mis_g1k,nie_g1k,nel_g1k ---
 !|| ( rank_e  )      1
 !|| ( nis_g1k )      1
 !|| ( nie_g1k )   5338
 !|| ( nel_g1k )   5338
 !|| (myrank_e =   0 iba(ik),ista_g1k,iend_g1k,np_g1k,mp_g1k =    5338      1   5338   5338   5338
 !|| ik =          2 iba(  2) =       5390 <<m_Parallel_init_mpi_iba>>
 !|| --- mis_g1k,nie_g1k,nel_g1k ---
 !|| ( rank_e  )      1
 !|| ( nis_g1k )      1
 !|| ( nie_g1k )   5390
 !|| ( nel_g1k )   5390
 !|| (myrank_e =   0 iba(ik),ista_g1k,iend_g1k,np_g1k,mp_g1k =    5390      1   5390   5390   5390
  F_POT(nfpp) = 
 ./Si_ggapbe_nc_01.pp                                                           
                                                                                
                                                                                
                        
 F_POT      = ./Si_ggapbe_nc_01.pp , newly opened  
 !PP CHECKING POTENTIAL FILE    37
 !PP       0.14000000D+02      0.40000000D+01       3       0       2
 !PP PP type --> GNCPP2
 !PP     is_gncpp =        2
 !! -- xctype is set to be ggapbe 
 !bPP    1   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
 !bPP    2   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
 !bPP    3   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
 !PP nlmt  =      4
 !PP nlmta =     40
 !PP nlmtt =      4
  F_POT(nfpp) = 
 ./Si_ggapbe_nc_01.pp                                                           
                                                                                
                                                                                
                        
 F_POT      = ./Si_ggapbe_nc_01.pp , newly opened  
 sw_orb_popu =     0
 !PP CHECKING POTENTIAL FILE    37
 !PP       0.14000000D+02      0.40000000D+01       3       0       2
 !PP PP type --> GNCPP2
 !PP     is_gncpp =        2
 !PP  READING POTENTIAL FILE    37
 !PP  14.0000  4.0000   3   0  : NATOMN, IVAL, ILOC, ITPCC 
 !PP read_natomn_ival_iloc_itpcc: ival(   1) =   4.0000
 !PP read_natomn_ival_iloc_itpcc: iloc(   1) =   3
 !PP read_natomn_ival_iloc_itpcc: itpcc_(  1) =   0
 !PP ggapbe    : NAME 
 !PP read_ps_xctype: ps_xctype = ggapbe 
 !PP     2.160000    0.860000    1.605400   -0.605400  :   ALP,CC
 !PP 1501   96.000000   60.000000  :   nmesh,  xh, rmax
 !bPP    1   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
 !bPP    2   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
 !bPP    3   1   0  :   IL, ITAU(IL1),IVANL(IL1) 
 !PP nqitg =     0
 !PP nqitg(  1) =     0
 !PP -- il3, nmm_il3 : mm_il3(:) --
 !PP ILMT, LTP, MTP, TAUP
 !PP     1    1    1    1
 !PP     2    2    1    1
 !PP     3    2    2    1
 !PP     4    2    3    1
 !PP il1 =     1
 !PP itau(  1,  1) =   1
 !PP phir(100:101,  1,  1) =   0.66678815D-05  0.67377016D-05
 !PP chir(100:101,  1,  1) =   0.45618375D-04  0.46096050D-04
 !PP
 !PP B[nm] il=  1 : s (  1,  1) =   0.32834144D+00
 !PP
 !PP Q[nm] il=  1 : q (  1,  1) =   0.00000000D+00
 !PP
 !PP QV[nm] il=  1 : qv (  1,  1) =   0.00000000D+00
 !PP il1 =     2
 !PP itau(  2,  1) =   1
 !PP phir(100:101,  2,  1) =   0.27813965D-09  0.28399500D-09
 !PP chir(100:101,  2,  1) =   0.10946918D-08  0.11177371D-08
 !PP
 !PP B[nm] il=  2 : s (  1,  1) =   0.12997273D+00
 !PP
 !PP Q[nm] il=  2 : q (  1,  1) =   0.00000000D+00
 !PP
 !PP QV[nm] il=  2 : qv (  1,  1) =   0.00000000D+00
 !PP il1 =     3
 !PP itau(  3,  1) =   1
 !PP
 !PP -- lmt1, lmt2, dion, q,  weight --
 !PP        1       1   0.32834   0.00000       1
 !PP        2       2   0.12997   0.00000       1
 !PP        3       3   0.12997   0.00000       1
 !PP        4       4   0.12997   0.00000       1
 !PP <<sum_of_vlocr>>
 !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 =      -0.28716403D+02
 !PP a3 =       0.71950309D+04
 !PP a2 =      -0.23200770D+02
 !PP (smoothing) s =      -0.72000380D+04
 !PP alp1, alp2, acoef =   2.16000000  0.86000000  1.60540000
 !PP univol =    4974.659832722919
 !PP etot1  =      -0.001919315582
 !PP TOTAL PARTIAL CHARGE         SCHGPC =         0.0000000000
 !PP nlmt  =      4
 !PP nlmta =     40
 !PP nlmtt =      4
 !PP TOTAL ENERGY CORRECTION FROM PS     =    -0.1919315582D-02
 !|| ip =     1 np =      40.0000
 !||         ip    nis_fs    nie_fs       nel           atm(nis,nie)     lmta
 !||          1         1        40        40           1        10        40
 !|| nsum =    40
 !|| --- nis_fs,nie_fs,nel_fs ---
 !|| ( rank_e  )      1
 !|| ( nis_fs  )      1
 !|| ( nie_fs  )     40
 !|| ( nel_fs  )     40
 !|| myrank_e =   0 nlmta,ista_fs,iend_fs,np_fs,mp_fs = 
               40      1     40     40     40
 !|| --- nis_fs_atm,nie_fs_atm,nel_fs_atm ---
 !|| ( rank_e  )      1
 !|| ( nis_fs_atm  )      1
 !|| ( nie_fs_atm  )     10
 !|| ( nel_fs_atm  )     10
 !|| myrank_e =   0 nlmta,ista_fs_atm,iend_fs_atm,np_fs_atm,mp_fs_atm = 
               40      1     10     10     10
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.241387056888D+03
 TOTCH (total charge) =        0.800000000000D+02
 !PP modnrm =     0 (SKIP)
 Charge density initialization: Gauss distrib func
  <<< modified_gram_schmidt_norm_conserve >>>
 ! nblocksize_mgs_is_given is fault
! NB(=nblocksize_mgs) (mgs_4_each_k_G) =        8
 !ibsize(=nblocksize_betar_w) (m_ES_betar_dot_WFs_4_each_k) =       32
 ia_i, ia_f, msize =        1      10      40
 mype =   0 msizemax, natm_redmax =       40      10
 n_sub_names =    14 num_subroutines_statistics =    12
 << cpu time statistics >>
  no  id           subroutine name           time(sec)   count   no(2)
    1    5              m_NLP_betar_dot_PWs     0.26870       1       1
    2   12              energy_eigen_values     0.10150       2       2
    3   13                m_ES_WF_in_Rspace     0.08860      96       3
    4    4                  m_PP_local_part     0.04280       1       4
    5    8               m_XC_cal_potential     0.02810       1       5
    6   10                    betar_dot_WFs     0.01440       2       6
    7    2             m_PP_vanderbilt_type     0.01300       2       7
    8    9            modified_gram_schmidt     0.00950       2       8
    9    6            m_IS_structure_factor     0.00370       1       9
   10   11            m_ES_Vlocal_in_Rspace     0.00110       1      10
   11    7    m_CD_initial_CD_by_Gauss_func     0.00060       1      11
   12   14           m_ES_sort_eigen_values     0.00010       1      12
 <<Total elapsed CPU Time until now =     0.51370 (sec.)>>
 ---- iteration(total, ionic, elelctronic) =        1       1       1 ----
 !solver doing subspace rotation before WF renewal
 !ibsize(=nblocksize_vnonlocal_w) (m_ES_Vnonlocal_W) =     1000
 mype =   0 ibsize, np_e, icnt_with, icnt_without, iba(ik)/ibsize =     1000      48       0      40       5 <<m_ES_Vnonlocal_W>>
  !! SUBMAT :: ibsize=          32           2
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(      1) =       0.96462213D-04
 TOTAL ENERGY FOR     1 -TH ITER=     50.153214663748  edel =   0.501532D+02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     89.367820866649 HA=    100.903010898663 XC=    -19.714982996271 LO=   -374.270234226544
 NL=     12.480543233267 EW=    241.387056887984 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =      50.153214663748
 ! edeltb =   0.501532D+02 hr (=   0.250766D+01 hr/atom ) ( iter =       1 )
 *** WARN CHG.DEN =  -0.9182475D-04 < 0.0 AT    18755 ***
 *** WARN CHG.DEN =  -0.1427045D-03 < 0.0 AT    18775 ***
 *** WARN CHG.DEN =  -0.1635841D-03 < 0.0 AT    18776 ***
 *** WARN CHG.DEN =  -0.1947393D-03 < 0.0 AT    18796 ***
 *** WARN CHG.DEN =  -0.2065507D-03 < 0.0 AT    18797 ***
 *** WARN CHG.DEN =  -0.1427045D-03 < 0.0 AT    18817 ***
 *** WARN CHG.DEN =  -0.1635841D-03 < 0.0 AT    18818 ***
 *** WARN CHG.DEN =  -0.9182475D-04 < 0.0 AT    18839 ***
 *** WARN CHG.DEN =  -0.8682070D-04 < 0.0 AT    18904 ***
 *** WARN CHG.DEN =  -0.9747078D-04 < 0.0 AT    18905 ***
 *** WARN  # of <<Negative Charge Density>>  =      4547
 << CPU Time Consumption -- TOP  10 Subroutines (    1) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.70910 35.87     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58060 29.37       4       2
   3  18         decide_correction_vector     0.47540 24.05       4       3
   4  21  evolve_WFs_in_subspace (modified    0.23970 12.13       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.23900 12.09       2       5
   6  16           evolve_WFs_in_subspace     0.20540 10.39       2       6
   7  22                    m_CD_softpart     0.08500  4.30       1       7
   8  15                 m_ES_Vnonlocal_W     0.06280  3.18       8       8
   9   8               m_XC_cal_potential     0.04660  2.36       2       9
  10  10                    betar_dot_WFs     0.02910  1.47       4      10
 Total cputime of (    1 )-th iteration       1.97690 /     2.491 (sec.)
 ---- iteration(total, ionic, elelctronic) =        2       1       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(      2) =       0.10138383D-03
 TOTAL ENERGY FOR     2 -TH ITER=    -68.804880319651  edel =  -0.118958D+03 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     38.689955925331 HA=    318.692309985821 XC=    -23.485208702602 LO=   -665.080340701038
 NL=     20.991346284853 EW=    241.387056887984 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -68.804880319651
 ! edeltb =  -0.118958D+03 hr (=  -0.594790D+01 hr/atom ) ( iter =       2 )
 *** WARN CHG.DEN =  -0.1376651D-03 < 0.0 AT    21022 ***
 *** WARN CHG.DEN =  -0.1290413D-03 < 0.0 AT    21043 ***
 *** WARN CHG.DEN =  -0.8672296D-04 < 0.0 AT    21044 ***
 *** WARN CHG.DEN =  -0.1290413D-03 < 0.0 AT    21169 ***
 *** WARN CHG.DEN =  -0.8672296D-04 < 0.0 AT    21170 ***
 *** WARN CHG.DEN =  -0.1376651D-03 < 0.0 AT    21190 ***
 *** WARN CHG.DEN =  -0.1516685D-03 < 0.0 AT    21442 ***
 *** WARN CHG.DEN =  -0.1491822D-03 < 0.0 AT    21463 ***
 *** WARN CHG.DEN =  -0.8535211D-04 < 0.0 AT    21464 ***
 *** WARN CHG.DEN =  -0.8012169D-04 < 0.0 AT    21483 ***
 *** WARN  # of <<Negative Charge Density>>  =      2612
 ---- iteration(total, ionic, elelctronic) =        3       1       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(      3) =       0.96591989D-04
 TOTAL ENERGY FOR     3 -TH ITER=    -75.833061980202  edel =  -0.702818D+01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     32.772006363127 HA=    335.920662549564 XC=    -24.202643527799 LO=   -682.317586053950
 NL=     20.607441800872 EW=    241.387056887984 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -75.833061980202
 ! edeltb =  -0.702818D+01 hr (=  -0.351409D+00 hr/atom ) ( iter =       3 )
 *** WARN CHG.DEN =  -0.9185398D-04 < 0.0 AT    23539 ***
 *** WARN CHG.DEN =  -0.9185398D-04 < 0.0 AT    23749 ***
 *** WARN CHG.DEN =  -0.8252934D-04 < 0.0 AT    23950 ***
 *** WARN CHG.DEN =  -0.1005485D-03 < 0.0 AT    23958 ***
 *** WARN CHG.DEN =  -0.1160642D-03 < 0.0 AT    23959 ***
 *** WARN CHG.DEN =  -0.8601456D-04 < 0.0 AT    23960 ***
 *** WARN CHG.DEN =  -0.8433100D-04 < 0.0 AT    23970 ***
 *** WARN CHG.DEN =  -0.9649271D-04 < 0.0 AT    23971 ***
 *** WARN CHG.DEN =  -0.8076939D-04 < 0.0 AT    23980 ***
 *** WARN CHG.DEN =  -0.8366432D-04 < 0.0 AT    24063 ***
 *** WARN  # of <<Negative Charge Density>>  =      1005
 ---- iteration(total, ionic, elelctronic) =        4       1       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(      4) =       0.74078551D-04
 TOTAL ENERGY FOR     4 -TH ITER=    -77.216121260780  edel =  -0.138306D+01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     31.687890722923 HA=    338.564573067284 XC=    -24.286213933759 LO=   -684.264463978296
 NL=     19.695035973084 EW=    241.387056887984 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -77.216121260780
 ! edeltb =  -0.138306D+01 hr (=  -0.691530D-01 hr/atom ) ( iter =       4 )
 *** WARN CHG.DEN =  -0.9138715D-04 < 0.0 AT    26145 ***
 *** WARN CHG.DEN =  -0.1004087D-03 < 0.0 AT    26165 ***
 *** WARN CHG.DEN =  -0.1256485D-03 < 0.0 AT    26166 ***
 *** WARN CHG.DEN =  -0.9138715D-04 < 0.0 AT    26187 ***
 *** WARN CHG.DEN =  -0.1102971D-03 < 0.0 AT    26355 ***
 *** WARN CHG.DEN =  -0.8833272D-04 < 0.0 AT    26375 ***
 *** WARN CHG.DEN =  -0.1217251D-03 < 0.0 AT    26376 ***
 *** WARN CHG.DEN =  -0.1102971D-03 < 0.0 AT    26397 ***
 *** WARN CHG.DEN =  -0.8703368D-04 < 0.0 AT    26533 ***
 *** WARN CHG.DEN =  -0.9228294D-04 < 0.0 AT    26553 ***
 *** WARN  # of <<Negative Charge Density>>  =       206
 ---- iteration(total, ionic, elelctronic) =        5       1       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(      5) =       0.52234837D-04
 TOTAL ENERGY FOR     5 -TH ITER=    -77.826259882870  edel =  -0.610139D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     31.220155316770 HA=    335.550509772383 XC=    -24.225344763979 LO=   -680.741188820165
 NL=     18.982554589821 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000002865683
 PHYSICALLY CORRECT ENERGY =     -77.826258450028
 ! edeltb =  -0.610139D+00 hr (=  -0.305069D-01 hr/atom ) ( iter =       5 )
 ---- iteration(total, ionic, elelctronic) =        6       1       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(      6) =       0.17452561D-04
 TOTAL ENERGY FOR     6 -TH ITER=    -78.234940407014  edel =  -0.408681D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     30.293210600788 HA=    329.800184838448 XC=    -23.926538896012 LO=   -673.513462141976
 NL=     17.724847685084 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000239381330
 PHYSICALLY CORRECT ENERGY =     -78.234820716350
 ! edeltb =  -0.408681D+00 hr (=  -0.204340D-01 hr/atom ) ( iter =       6 )
 ---- iteration(total, ionic, elelctronic) =        7       1       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(      7) =       0.15211527D-04
 TOTAL ENERGY FOR     7 -TH ITER=    -78.380314631100  edel =  -0.145374D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     30.327023973616 HA=    326.806733500301 XC=    -23.942501390165 LO=   -670.615442370600
 NL=     17.657265147437 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000450379673
 PHYSICALLY CORRECT ENERGY =     -78.380089441264
 ! edeltb =  -0.145374D+00 hr (=  -0.726871D-02 hr/atom ) ( iter =       7 )
 ---- iteration(total, ionic, elelctronic) =        8       1       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(      8) =       0.10108753D-04
 TOTAL ENERGY FOR     8 -TH ITER=    -78.376229801944  edel =   0.408483D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     30.291035216019 HA=    327.672074282927 XC=    -23.922194937720 LO=   -671.361350904217
 NL=     17.557516321544 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000366668482
 PHYSICALLY CORRECT ENERGY =     -78.376046467704
 ! edeltb =   0.408483D-02 hr (=   0.204241D-03 hr/atom ) ( iter =       8 )
 ---- iteration(total, ionic, elelctronic) =        9       1       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.2164562D-03
 !cdelt delta_charge(      9) =       0.16773459D-04
 TOTAL ENERGY FOR     9 -TH ITER=    -78.369546656108  edel =   0.668315D-02 : SOLVER = SUBMAT + RMM3
 KI=     30.342557154894 HA=    327.152613728237 XC=    -23.933197616304 LO=   -670.794603902964
 NL=     17.476454662447 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000427570402
 PHYSICALLY CORRECT ENERGY =     -78.369332870908
 ! edeltb =   0.668315D-02 hr (=   0.334157D-03 hr/atom ) ( iter =       9 )
 << CPU Time Consumption -- TOP  10 Subroutines (    9) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52220 44.06     562       1
   2  16           evolve_WFs_in_subspace     0.20040 16.91       2       2
   3  12              energy_eigen_values     0.10190  8.60       2       3
   4  22                    m_CD_softpart     0.08910  7.52       1       4
   5  26                 Vnonlocal_W_RMMn     0.07580  6.40       6       5
   6   8               m_XC_cal_potential     0.04340  3.66       2       6
   7  10                    betar_dot_WFs     0.02970  2.51       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.32       2       8
   9   9            modified_gram_schmidt     0.00950  0.80       2       9
  10  23                    m_CD_hardpart     0.00380  0.32       1      10
 Total cputime of (    9 )-th iteration       1.18530 /    17.574 (sec.)
 ---- iteration(total, ionic, elelctronic) =       10       1      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.9264351D-04
 !cdelt delta_charge(     10) =       0.14288735D-04
 TOTAL ENERGY FOR    10 -TH ITER=    -78.409719287246  edel =  -0.401726D-01 : SOLVER = SUBMAT + RMM3
 KI=     30.288032101384 HA=    326.183885885618 XC=    -23.915383122407 LO=   -669.808220133708
 NL=     17.454969328631 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000060234748
 PHYSICALLY CORRECT ENERGY =     -78.409689169871
 ! edeltb =  -0.401726D-01 hr (=  -0.200863D-02 hr/atom ) ( iter =      10 )
 ---- iteration(total, ionic, elelctronic) =       11       1      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.7404960D-04
 !cdelt delta_charge(     11) =       0.84394727D-05
 TOTAL ENERGY FOR    11 -TH ITER=    -78.484117170262  edel =  -0.743979D-01 : SOLVER = SUBMAT + RMM3
 KI=     30.230596938799 HA=    323.982347225400 XC=    -23.895007998261 LO=   -667.640591280071
 NL=     17.451701175124 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000220119236
 PHYSICALLY CORRECT ENERGY =     -78.484007110643
 ! edeltb =  -0.743979D-01 hr (=  -0.371989D-02 hr/atom ) ( iter =      11 )
 *** WARN CHG.DEN =  -0.1204429D-03 < 0.0 AT    12895 ***
 *** WARN CHG.DEN =  -0.1554417D-03 < 0.0 AT    12916 ***
 *** WARN CHG.DEN =  -0.1204429D-03 < 0.0 AT    12937 ***
 *** WARN CHG.DEN =  -0.1499645D-03 < 0.0 AT    13294 ***
 *** WARN CHG.DEN =  -0.2012171D-03 < 0.0 AT    13315 ***
 *** WARN CHG.DEN =  -0.2186159D-03 < 0.0 AT    13336 ***
 *** WARN CHG.DEN =  -0.2012171D-03 < 0.0 AT    13357 ***
 *** WARN CHG.DEN =  -0.1499645D-03 < 0.0 AT    13378 ***
 *** WARN CHG.DEN =  -0.1060445D-03 < 0.0 AT    13441 ***
 *** WARN CHG.DEN =  -0.1060445D-03 < 0.0 AT    13651 ***
 *** WARN  # of <<Negative Charge Density>>  =       762
 ---- iteration(total, ionic, elelctronic) =       12       1      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.5149631D-04
 !cdelt delta_charge(     12) =       0.95738964D-05
 TOTAL ENERGY FOR    12 -TH ITER=    -78.505819994099  edel =  -0.217028D-01 : SOLVER = SUBMAT + RMM3
 KI=     30.212490628691 HA=    322.927857924180 XC=    -23.888160978665 LO=   -666.586694263975
 NL=     17.441845894767 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000216087081
 PHYSICALLY CORRECT ENERGY =     -78.505711950559
 ! edeltb =  -0.217028D-01 hr (=  -0.108514D-02 hr/atom ) ( iter =      12 )
 *** WARN CHG.DEN =  -0.1718296D-03 < 0.0 AT    14281 ***
 *** WARN CHG.DEN =  -0.1692872D-03 < 0.0 AT    14302 ***
 *** WARN CHG.DEN =  -0.1656980D-03 < 0.0 AT    14323 ***
 *** WARN CHG.DEN =  -0.1611020D-03 < 0.0 AT    14344 ***
 *** WARN CHG.DEN =  -0.1566856D-03 < 0.0 AT    14365 ***
 *** WARN CHG.DEN =  -0.8314195D-04 < 0.0 AT    14366 ***
 *** WARN CHG.DEN =  -0.1548074D-03 < 0.0 AT    14386 ***
 *** WARN CHG.DEN =  -0.8608607D-04 < 0.0 AT    14387 ***
 *** WARN CHG.DEN =  -0.1566856D-03 < 0.0 AT    14407 ***
 *** WARN CHG.DEN =  -0.8314195D-04 < 0.0 AT    14408 ***
 *** WARN  # of <<Negative Charge Density>>  =      2516
 ---- iteration(total, ionic, elelctronic) =       13       1      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.5868575D-04
 !cdelt delta_charge(     13) =       0.51510466D-05
 TOTAL ENERGY FOR    13 -TH ITER=    -78.547620297336  edel =  -0.418003D-01 : SOLVER = SUBMAT + RMM3
 KI=     30.125546656738 HA=    320.408991739130 XC=    -23.855586212050 LO=   -664.020647185328
 NL=     17.407456359842 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000438543652
 PHYSICALLY CORRECT ENERGY =     -78.547401025510
 ! edeltb =  -0.418003D-01 hr (=  -0.209002D-02 hr/atom ) ( iter =      13 )
 *** WARN CHG.DEN =  -0.2234905D-03 < 0.0 AT    14281 ***
 *** WARN CHG.DEN =  -0.2209932D-03 < 0.0 AT    14302 ***
 *** WARN CHG.DEN =  -0.2175679D-03 < 0.0 AT    14323 ***
 *** WARN CHG.DEN =  -0.9353740D-04 < 0.0 AT    14324 ***
 *** WARN CHG.DEN =  -0.2131876D-03 < 0.0 AT    14344 ***
 *** WARN CHG.DEN =  -0.1081127D-03 < 0.0 AT    14345 ***
 *** WARN CHG.DEN =  -0.2089208D-03 < 0.0 AT    14365 ***
 *** WARN CHG.DEN =  -0.1175395D-03 < 0.0 AT    14366 ***
 *** WARN CHG.DEN =  -0.2070893D-03 < 0.0 AT    14386 ***
 *** WARN CHG.DEN =  -0.1207601D-03 < 0.0 AT    14387 ***
 *** WARN  # of <<Negative Charge Density>>  =      4851
 ---- iteration(total, ionic, elelctronic) =       14       1      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.4394890D-04
 !cdelt delta_charge(     14) =       0.42448267D-05
 TOTAL ENERGY FOR    14 -TH ITER=    -78.569822857857  edel =  -0.222026D-01 : SOLVER = SUBMAT + RMM3
 KI=     30.090616339743 HA=    318.243976444938 XC=    -23.844905326678 LO=   -661.847306547690
 NL=     17.401307977841 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000568633995
 PHYSICALLY CORRECT ENERGY =     -78.569538540860
 ! edeltb =  -0.222026D-01 hr (=  -0.111013D-02 hr/atom ) ( iter =      14 )
 *** WARN CHG.DEN =  -0.1028073D-03 < 0.0 AT    14701 ***
 *** WARN CHG.DEN =  -0.1149481D-03 < 0.0 AT    14722 ***
 *** WARN CHG.DEN =  -0.1248588D-03 < 0.0 AT    14743 ***
 *** WARN CHG.DEN =  -0.1313343D-03 < 0.0 AT    14764 ***
 *** WARN CHG.DEN =  -0.1343806D-03 < 0.0 AT    14785 ***
 *** WARN CHG.DEN =  -0.1351858D-03 < 0.0 AT    14806 ***
 *** WARN CHG.DEN =  -0.8127746D-04 < 0.0 AT    14807 ***
 *** WARN CHG.DEN =  -0.1343806D-03 < 0.0 AT    14827 ***
 *** WARN CHG.DEN =  -0.1313343D-03 < 0.0 AT    14848 ***
 *** WARN CHG.DEN =  -0.1248588D-03 < 0.0 AT    14869 ***
 *** WARN  # of <<Negative Charge Density>>  =      4406
 << CPU Time Consumption -- TOP  10 Subroutines (   14) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.56590 43.32     561       1
   2  16           evolve_WFs_in_subspace     0.22390 17.14       2       2
   3  12              energy_eigen_values     0.12180  9.32       2       3
   4  22                    m_CD_softpart     0.08980  6.87       1       4
   5  26                 Vnonlocal_W_RMMn     0.08140  6.23       6       5
   6   8               m_XC_cal_potential     0.04880  3.74       2       6
   7  10                    betar_dot_WFs     0.03580  2.74       4       7
   8  15                 m_ES_Vnonlocal_W     0.01700  1.30       2       8
   9   9            modified_gram_schmidt     0.01120  0.86       2       9
  10  25                   m_CD_mix_pulay     0.00500  0.38       1      10
 Total cputime of (   14 )-th iteration       1.30640 /    23.709 (sec.)
 ---- iteration(total, ionic, elelctronic) =       15       1      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.3508260D-04
 !cdelt delta_charge(     15) =       0.50465637D-05
 TOTAL ENERGY FOR    15 -TH ITER=    -78.568671182136  edel =   0.115168D-02 : SOLVER = SUBMAT + RMM3
 KI=     30.052413272918 HA=    317.942861293531 XC=    -23.828593214682 LO=   -661.503190310620
 NL=     17.381024611491 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000243722759
 PHYSICALLY CORRECT ENERGY =     -78.568549320756
 ! edeltb =   0.115168D-02 hr (=   0.575838D-04 hr/atom ) ( iter =      15 )
 *** WARN CHG.DEN =  -0.1390141D-03 < 0.0 AT    16801 ***
 *** WARN CHG.DEN =  -0.1127922D-03 < 0.0 AT    16802 ***
 *** WARN CHG.DEN =  -0.1449091D-03 < 0.0 AT    16822 ***
 *** WARN CHG.DEN =  -0.1220917D-03 < 0.0 AT    16823 ***
 *** WARN CHG.DEN =  -0.1495724D-03 < 0.0 AT    16843 ***
 *** WARN CHG.DEN =  -0.1290136D-03 < 0.0 AT    16844 ***
 *** WARN CHG.DEN =  -0.9191162D-04 < 0.0 AT    16845 ***
 *** WARN CHG.DEN =  -0.1535949D-03 < 0.0 AT    16864 ***
 *** WARN CHG.DEN =  -0.1339046D-03 < 0.0 AT    16865 ***
 *** WARN CHG.DEN =  -0.1003997D-03 < 0.0 AT    16866 ***
 *** WARN  # of <<Negative Charge Density>>  =      4689
 << CPU Time Consumption -- TOP  10 Subroutines (   15) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55140 44.69     561       1
   2  16           evolve_WFs_in_subspace     0.21040 17.05       2       2
   3  12              energy_eigen_values     0.11450  9.28       2       3
   4  22                    m_CD_softpart     0.08460  6.86       1       4
   5  26                 Vnonlocal_W_RMMn     0.08260  6.69       6       5
   6   8               m_XC_cal_potential     0.04420  3.58       2       6
   7  10                    betar_dot_WFs     0.03070  2.49       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.26       2       8
   9   9            modified_gram_schmidt     0.01090  0.88       2       9
  10  25                   m_CD_mix_pulay     0.00510  0.41       1      10
 Total cputime of (   15 )-th iteration       1.23380 /    24.943 (sec.)
 ---- iteration(total, ionic, elelctronic) =       16       1      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.3681315D-04
 !cdelt delta_charge(     16) =       0.84000409D-05
 TOTAL ENERGY FOR    16 -TH ITER=    -78.561927113090  edel =   0.674407D-02 : SOLVER = SUBMAT + RMM3
 KI=     30.053916894405 HA=    317.703931941538 XC=    -23.826393069871 LO=   -661.257408047212
 NL=     17.377022904470 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000054624404
 PHYSICALLY CORRECT ENERGY =     -78.561899800888
 ! edeltb =   0.674407D-02 hr (=   0.337203D-03 hr/atom ) ( iter =      16 )
 *** WARN CHG.DEN =  -0.9629550D-04 < 0.0 AT    16801 ***
 *** WARN CHG.DEN =  -0.1013634D-03 < 0.0 AT    16822 ***
 *** WARN CHG.DEN =  -0.8152414D-04 < 0.0 AT    16823 ***
 *** WARN CHG.DEN =  -0.1052698D-03 < 0.0 AT    16843 ***
 *** WARN CHG.DEN =  -0.8743801D-04 < 0.0 AT    16844 ***
 *** WARN CHG.DEN =  -0.1086844D-03 < 0.0 AT    16864 ***
 *** WARN CHG.DEN =  -0.9148358D-04 < 0.0 AT    16865 ***
 *** WARN CHG.DEN =  -0.1114026D-03 < 0.0 AT    16885 ***
 *** WARN CHG.DEN =  -0.9397472D-04 < 0.0 AT    16886 ***
 *** WARN CHG.DEN =  -0.1124999D-03 < 0.0 AT    16906 ***
 *** WARN  # of <<Negative Charge Density>>  =      5640
 << CPU Time Consumption -- TOP  10 Subroutines (   16) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.59890 45.30     561       1
   2  16           evolve_WFs_in_subspace     0.21680 16.40       2       2
   3  12              energy_eigen_values     0.12620  9.55       2       3
   4  22                    m_CD_softpart     0.09740  7.37       1       4
   5  26                 Vnonlocal_W_RMMn     0.08350  6.32       6       5
   6   8               m_XC_cal_potential     0.04770  3.61       2       6
   7  10                    betar_dot_WFs     0.03290  2.49       4       7
   8   9            modified_gram_schmidt     0.01540  1.16       2       8
   9  15                 m_ES_Vnonlocal_W     0.01510  1.14       2       9
  10  25                   m_CD_mix_pulay     0.00560  0.42       1      10
 Total cputime of (   16 )-th iteration       1.32200 /    26.265 (sec.)
 ---- iteration(total, ionic, elelctronic) =       17       1      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.2782803D-04
 !cdelt delta_charge(     17) =       0.10179033D-04
 TOTAL ENERGY FOR    17 -TH ITER=    -78.555471239425  edel =   0.645587D-02 : SOLVER = SUBMAT + RMM3
 KI=     30.042701808049 HA=    317.308442844721 XC=    -23.820868113599 LO=   -660.835238943939
 NL=     17.362502924363 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000068647005
 PHYSICALLY CORRECT ENERGY =     -78.555436915923
 ! edeltb =   0.645587D-02 hr (=   0.322794D-03 hr/atom ) ( iter =      17 )
 *** WARN CHG.DEN =  -0.8083219D-04 < 0.0 AT    18061 ***
 *** WARN CHG.DEN =  -0.8229718D-04 < 0.0 AT    18082 ***
 *** WARN CHG.DEN =  -0.8359642D-04 < 0.0 AT    18103 ***
 *** WARN CHG.DEN =  -0.8473863D-04 < 0.0 AT    18124 ***
 *** WARN CHG.DEN =  -0.8576911D-04 < 0.0 AT    18145 ***
 *** WARN CHG.DEN =  -0.8625038D-04 < 0.0 AT    18166 ***
 *** WARN CHG.DEN =  -0.8576911D-04 < 0.0 AT    18187 ***
 *** WARN CHG.DEN =  -0.8473863D-04 < 0.0 AT    18208 ***
 *** WARN CHG.DEN =  -0.8359642D-04 < 0.0 AT    18229 ***
 *** WARN CHG.DEN =  -0.8229718D-04 < 0.0 AT    18250 ***
 *** WARN  # of <<Negative Charge Density>>  =      4288
 << CPU Time Consumption -- TOP  10 Subroutines (   17) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53260 43.23     561       1
   2  16           evolve_WFs_in_subspace     0.22390 18.17       2       2
   3  12              energy_eigen_values     0.10960  8.90       2       3
   4  22                    m_CD_softpart     0.08760  7.11       1       4
   5  26                 Vnonlocal_W_RMMn     0.08080  6.56       6       5
   6   8               m_XC_cal_potential     0.04380  3.56       2       6
   7  10                    betar_dot_WFs     0.03550  2.88       4       7
   8  15                 m_ES_Vnonlocal_W     0.02080  1.69       2       8
   9   9            modified_gram_schmidt     0.01010  0.82       2       9
  10  25                   m_CD_mix_pulay     0.00630  0.51       1      10
 Total cputime of (   17 )-th iteration       1.23200 /    27.497 (sec.)
 ---- iteration(total, ionic, elelctronic) =       18       1      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.3409969D-04
 !cdelt delta_charge(     18) =       0.34534409D-05
 TOTAL ENERGY FOR    18 -TH ITER=    -78.576265606365  edel =  -0.207944D-01 : SOLVER = SUBMAT + RMM3
 KI=     30.065901716718 HA=    316.699434300273 XC=    -23.834208683832 LO=   -660.286000126522
 NL=     17.391938644791 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000388345777
 PHYSICALLY CORRECT ENERGY =     -78.576071433476
 ! edeltb =  -0.207944D-01 hr (=  -0.103972D-02 hr/atom ) ( iter =      18 )
 *** WARN CHG.DEN =  -0.1123889D-03 < 0.0 AT    18481 ***
 *** WARN CHG.DEN =  -0.9872379D-04 < 0.0 AT    18482 ***
 *** WARN CHG.DEN =  -0.8069168D-04 < 0.0 AT    18483 ***
 *** WARN CHG.DEN =  -0.1132492D-03 < 0.0 AT    18502 ***
 *** WARN CHG.DEN =  -0.9991387D-04 < 0.0 AT    18503 ***
 *** WARN CHG.DEN =  -0.8239523D-04 < 0.0 AT    18504 ***
 *** WARN CHG.DEN =  -0.1137726D-03 < 0.0 AT    18523 ***
 *** WARN CHG.DEN =  -0.1009310D-03 < 0.0 AT    18524 ***
 *** WARN CHG.DEN =  -0.8398662D-04 < 0.0 AT    18525 ***
 *** WARN CHG.DEN =  -0.1139751D-03 < 0.0 AT    18544 ***
 *** WARN  # of <<Negative Charge Density>>  =      4191
 ---- iteration(total, ionic, elelctronic) =       19       1      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.2148039D-04
 !cdelt delta_charge(     19) =       0.43207438D-05
 TOTAL ENERGY FOR    19 -TH ITER=    -78.574509681781  edel =   0.175592D-02 : SOLVER = SUBMAT + RMM3
 KI=     30.034771743842 HA=    315.956813698881 XC=    -23.823899172399 LO=   -659.502653609429
 NL=     17.373717434455 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000316665116
 PHYSICALLY CORRECT ENERGY =     -78.574351349224
 ! edeltb =   0.175592D-02 hr (=   0.877962D-04 hr/atom ) ( iter =      19 )
 *** WARN CHG.DEN =  -0.9972152D-04 < 0.0 AT    19741 ***
 *** WARN CHG.DEN =  -0.9377172D-04 < 0.0 AT    19742 ***
 *** WARN CHG.DEN =  -0.8549918D-04 < 0.0 AT    19743 ***
 *** WARN CHG.DEN =  -0.9942432D-04 < 0.0 AT    19762 ***
 *** WARN CHG.DEN =  -0.9345694D-04 < 0.0 AT    19763 ***
 *** WARN CHG.DEN =  -0.8536035D-04 < 0.0 AT    19764 ***
 *** WARN CHG.DEN =  -0.9915759D-04 < 0.0 AT    19783 ***
 *** WARN CHG.DEN =  -0.9302714D-04 < 0.0 AT    19784 ***
 *** WARN CHG.DEN =  -0.8497515D-04 < 0.0 AT    19785 ***
 *** WARN CHG.DEN =  -0.9882649D-04 < 0.0 AT    19804 ***
 *** WARN  # of <<Negative Charge Density>>  =      2209
 << CPU Time Consumption -- TOP  10 Subroutines (   19) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.57210 44.08     561       1
   2  16           evolve_WFs_in_subspace     0.25330 19.52       2       2
   3  12              energy_eigen_values     0.11960  9.21       2       3
   4  22                    m_CD_softpart     0.08950  6.90       1       4
   5  26                 Vnonlocal_W_RMMn     0.08930  6.88       6       5
   6   8               m_XC_cal_potential     0.04360  3.36       2       6
   7  10                    betar_dot_WFs     0.03400  2.62       4       7
   8  15                 m_ES_Vnonlocal_W     0.01720  1.33       2       8
   9   9            modified_gram_schmidt     0.00920  0.71       2       9
  10  25                   m_CD_mix_pulay     0.00840  0.65       1      10
 Total cputime of (   19 )-th iteration       1.29790 /    30.031 (sec.)
 ---- iteration(total, ionic, elelctronic) =       20       1      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.1610744D-04
 !cdelt delta_charge(     20) =       0.22151101D-05
 TOTAL ENERGY FOR    20 -TH ITER=    -78.577423119055  edel =  -0.291344D-02 : SOLVER = SUBMAT + RMM3
 KI=     30.030900810494 HA=    316.236701448847 XC=    -23.821309544277 LO=   -659.783940676529
 NL=     17.373668054779 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000500100353
 PHYSICALLY CORRECT ENERGY =     -78.577173068879
 ! edeltb =  -0.291344D-02 hr (=  -0.145672D-03 hr/atom ) ( iter =      20 )
 ---- iteration(total, ionic, elelctronic) =       21       1      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.1266674D-04
 !cdelt delta_charge(     21) =       0.82204759D-06
 TOTAL ENERGY FOR    21 -TH ITER=    -78.578371172010  edel =  -0.948053D-03 : SOLVER = SUBMAT + RMM3
 KI=     30.013252127784 HA=    316.179557885132 XC=    -23.813601789748 LO=   -659.703355965856
 NL=     17.359286112856 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000566430163
 PHYSICALLY CORRECT ENERGY =     -78.578087956928
 ! edeltb =  -0.948053D-03 hr (=  -0.474026D-04 hr/atom ) ( iter =      21 )
 << CPU Time Consumption -- TOP  10 Subroutines (   21) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55920 43.86     561       1
   2  16           evolve_WFs_in_subspace     0.22440 17.60       2       2
   3  12              energy_eigen_values     0.10620  8.33       2       3
   4  22                    m_CD_softpart     0.08610  6.75       1       4
   5  26                 Vnonlocal_W_RMMn     0.07710  6.05       6       5
   6   8               m_XC_cal_potential     0.04530  3.55       2       6
   7  10                    betar_dot_WFs     0.03400  2.67       4       7
   8  15                 m_ES_Vnonlocal_W     0.01880  1.47       2       8
   9   9            modified_gram_schmidt     0.01300  1.02       2       9
  10  25                   m_CD_mix_pulay     0.00820  0.64       1      10
 Total cputime of (   21 )-th iteration       1.27500 /    32.638 (sec.)
 ---- iteration(total, ionic, elelctronic) =       22       1      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.9864365D-05
 !cdelt delta_charge(     22) =       0.51300408D-06
 TOTAL ENERGY FOR    22 -TH ITER=    -78.578391031736  edel =  -0.198597D-04 : SOLVER = SUBMAT + RMM3
 KI=     30.009710458082 HA=    316.153886406254 XC=    -23.811964020135 LO=   -659.672625882974
 NL=     17.356121457648 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000576338594
 PHYSICALLY CORRECT ENERGY =     -78.578102862439
 ! edeltb =  -0.198597D-04 hr (=  -0.992986D-06 hr/atom ) ( iter =      22 )
 ---- iteration(total, ionic, elelctronic) =       23       1      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.8412026D-05
 !cdelt delta_charge(     23) =       0.53042840D-06
 TOTAL ENERGY FOR    23 -TH ITER=    -78.578391760958  edel =  -0.729223D-06 : SOLVER = SUBMAT + RMM3
 KI=     30.010845009922 HA=    316.095625855435 XC=    -23.812830425353 LO=   -659.615782809153
 NL=     17.357245105736 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000551385529
 PHYSICALLY CORRECT ENERGY =     -78.578116068194
 ! edeltb =  -0.729223D-06 hr (=  -0.364611D-07 hr/atom ) ( iter =      23 )
 ---- iteration(total, ionic, elelctronic) =       24       1      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.7240593D-05
 !cdelt delta_charge(     24) =       0.33204309D-06
 TOTAL ENERGY FOR    24 -TH ITER=    -78.578433522777  edel =  -0.417618D-04 : SOLVER = SUBMAT + RMM3
 KI=     30.008777801918 HA=    316.069550939920 XC=    -23.811852543072 LO=   -659.587537108358
 NL=     17.356130834132 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000560335302
 PHYSICALLY CORRECT ENERGY =     -78.578153355126
 ! edeltb =  -0.417618D-04 hr (=  -0.208809D-05 hr/atom ) ( iter =      24 )
 ---- iteration(total, ionic, elelctronic) =       25       1      25 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     25 -th iter (electronic)) =       0.6478423D-05
 !cdelt delta_charge(     25) =       0.23544811D-06
 TOTAL ENERGY FOR    25 -TH ITER=    -78.578444873006  edel =  -0.113502D-04 : SOLVER = SUBMAT + RMM3
 KI=     30.008561096682 HA=    316.066571529122 XC=    -23.811746129905 LO=   -659.584538327061
 NL=     17.356213403023 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000563332852
 PHYSICALLY CORRECT ENERGY =     -78.578163206580
 ! edeltb =  -0.113502D-04 hr (=  -0.567511D-06 hr/atom ) ( iter =      25 )
 ---- iteration(total, ionic, elelctronic) =       26       1      26 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     26 -th iter (electronic)) =       0.5922984D-05
 !cdelt delta_charge(     26) =       0.69970925D-07
 TOTAL ENERGY FOR    26 -TH ITER=    -78.578460279896  edel =  -0.154069D-04 : SOLVER = SUBMAT + RMM3
 KI=     30.007854707192 HA=    316.063909607672 XC=    -23.811271376397 LO=   -659.581514571139
 NL=     17.356074722502 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000570257710
 PHYSICALLY CORRECT ENERGY =     -78.578175151041
 ! edeltb =  -0.154069D-04 hr (=  -0.770344D-06 hr/atom ) ( iter =      26 )
 ---- iteration(total, ionic, elelctronic) =       27       1      27 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     27 -th iter (electronic)) =       0.5472488D-05
 !cdelt delta_charge(     27) =       0.55549838D-07
 TOTAL ENERGY FOR    27 -TH ITER=    -78.578461328657  edel =  -0.104876D-05 : SOLVER = SUBMAT + RMM3
 KI=     30.008289352338 HA=    316.064259533333 XC=    -23.811451282490 LO=   -659.582385121339
 NL=     17.356338526285 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000569224768
 PHYSICALLY CORRECT ENERGY =     -78.578176716273
 ! edeltb =  -0.104876D-05 hr (=  -0.524381D-07 hr/atom ) ( iter =      27 )
 ---- iteration(total, ionic, elelctronic) =       28       1      28 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     28 -th iter (electronic)) =       0.5123430D-05
 !cdelt delta_charge(     28) =       0.36789072D-07
 TOTAL ENERGY FOR    28 -TH ITER=    -78.578462171554  edel =  -0.842897D-06 : SOLVER = SUBMAT + RMM3
 KI=     30.008424132207 HA=    316.063245637629 XC=    -23.811502872246 LO=   -659.581276831953
 NL=     17.356159029046 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000568154221
 PHYSICALLY CORRECT ENERGY =     -78.578178094444
 ! edeltb =  -0.842897D-06 hr (=  -0.421448D-07 hr/atom ) ( iter =      28 )
 ---- iteration(total, ionic, elelctronic) =       29       1      29 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     29 -th iter (electronic)) =       0.4838425D-05
 !cdelt delta_charge(     29) =       0.21285400D-07
 TOTAL ENERGY FOR    29 -TH ITER=    -78.578462519761  edel =  -0.348207D-06 : SOLVER = SUBMAT + RMM3
 KI=     30.008122287652 HA=    316.058003255284 XC=    -23.811367292824 LO=   -659.575642188249
 NL=     17.355933441870 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000568911478
 PHYSICALLY CORRECT ENERGY =     -78.578178064022
 ! edeltb =  -0.348207D-06 hr (=  -0.174104D-07 hr/atom ) ( iter =      29 )
 ---- iteration(total, ionic, elelctronic) =       30       1      30 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     30 -th iter (electronic)) =       0.4604151D-05
 !cdelt delta_charge(     30) =       0.14582031D-07
 TOTAL ENERGY FOR    30 -TH ITER=    -78.578462792757  edel =  -0.272996D-06 : SOLVER = SUBMAT + RMM3
 KI=     30.007955792255 HA=    316.055060101089 XC=    -23.811306055696 LO=   -659.572503238962
 NL=     17.355842585876 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000568865303
 PHYSICALLY CORRECT ENERGY =     -78.578178360106
 ! edeltb =  -0.272996D-06 hr (=  -0.136498D-07 hr/atom ) ( iter =      30 )
 ---- iteration(total, ionic, elelctronic) =       31       1      31 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     31 -th iter (electronic)) =       0.4410333D-05
 !cdelt delta_charge(     31) =       0.96259775D-08
 TOTAL ENERGY FOR    31 -TH ITER=    -78.578462957253  edel =  -0.164497D-06 : SOLVER = SUBMAT + RMM3
 KI=     30.007952693808 HA=    316.058558157240 XC=    -23.811300686438 LO=   -659.575981819557
 NL=     17.355820797562 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000568987852
 PHYSICALLY CORRECT ENERGY =     -78.578178463327
 ! edeltb =  -0.164497D-06 hr (=  -0.822483D-08 hr/atom ) ( iter =      31 )
 ---- iteration(total, ionic, elelctronic) =       32       1      32 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     32 -th iter (electronic)) =       0.4251438D-05
 !cdelt delta_charge(     32) =       0.66045304D-08
 TOTAL ENERGY FOR    32 -TH ITER=    -78.578463040174  edel =  -0.829205D-07 : SOLVER = SUBMAT + RMM3
 KI=     30.007996182267 HA=    316.058917135616 XC=    -23.811321272668 LO=   -659.576385807700
 NL=     17.355842532477 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000568698150
 PHYSICALLY CORRECT ENERGY =     -78.578178691099
 ! edeltb =  -0.829205D-07 hr (=  -0.414602D-08 hr/atom ) ( iter =      32 )
 ---- iteration(total, ionic, elelctronic) =       33       1      33 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     33 -th iter (electronic)) =       0.4118817D-05
 !cdelt delta_charge(     33) =       0.47242913D-08
 TOTAL ENERGY FOR    33 -TH ITER=    -78.578463061304  edel =  -0.211303D-07 : SOLVER = SUBMAT + RMM3
 KI=     30.007952060038 HA=    316.059123422242 XC=    -23.811298314465 LO=   -659.576551385155
 NL=     17.355823213315 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000568945263
 PHYSICALLY CORRECT ENERGY =     -78.578178588673
 ! edeltb =  -0.211303D-07 hr (=  -0.105652D-08 hr/atom ) ( iter =      33 )
 ---- iteration(total, ionic, elelctronic) =       34       1      34 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     34 -th iter (electronic)) =       0.4005973D-05
 !cdelt delta_charge(     34) =       0.17316879D-08
 TOTAL ENERGY FOR    34 -TH ITER=    -78.578463081267  edel =  -0.199630D-07 : SOLVER = SUBMAT + RMM3
 KI=     30.007949714152 HA=    316.058759915417 XC=    -23.811298910101 LO=   -659.576176246228
 NL=     17.355814382534 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000568825026
 PHYSICALLY CORRECT ENERGY =     -78.578178668754
 ! edeltb =  -0.199630D-07 hr (=  -0.998151D-09 hr/atom ) ( iter =      34 )
 << CPU Time Consumption -- TOP  10 Subroutines (   34) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55790 44.32     561       1
   2  16           evolve_WFs_in_subspace     0.22100 17.56       2       2
   3  12              energy_eigen_values     0.11820  9.39       2       3
   4  22                    m_CD_softpart     0.08630  6.86       1       4
   5  26                 Vnonlocal_W_RMMn     0.08230  6.54       6       5
   6   8               m_XC_cal_potential     0.04930  3.92       2       6
   7  10                    betar_dot_WFs     0.03000  2.38       4       7
   8  15                 m_ES_Vnonlocal_W     0.01610  1.28       2       8
   9   9            modified_gram_schmidt     0.00990  0.79       2       9
  10  25                   m_CD_mix_pulay     0.00810  0.64       1      10
 Total cputime of (   34 )-th iteration       1.25890 /    48.688 (sec.)
 ---- iteration(total, ionic, elelctronic) =       35       1      35 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     35 -th iter (electronic)) =       0.3909518D-05
 !cdelt delta_charge(     35) =       0.13120446D-08
 TOTAL ENERGY FOR    35 -TH ITER=    -78.578463106186  edel =  -0.249191D-07 : SOLVER = SUBMAT + RMM3
 KI=     30.007945307902 HA=    316.058611507774 XC=    -23.811297071633 LO=   -659.576020464732
 NL=     17.355809558178 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000568831660
 PHYSICALLY CORRECT ENERGY =     -78.578178690356
 ! edeltb =  -0.249191D-07 hr (=  -0.124596D-08 hr/atom ) ( iter =      35 )
 ---- iteration(total, ionic, elelctronic) =       36       1      36 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     36 -th iter (electronic)) =       0.3826705D-05
 !cdelt delta_charge(     36) =       0.93149222D-09
 TOTAL ENERGY FOR    36 -TH ITER=    -78.578463107052  edel =  -0.865512D-09 : SOLVER = SUBMAT + RMM3
 KI=     30.007942973191 HA=    316.058602165651 XC=    -23.811295351681 LO=   -659.576007400436
 NL=     17.355806467247 EW=    241.387056887984 PC=      0.000000000000 EN=     -0.000568849008
 PHYSICALLY CORRECT ENERGY =     -78.578178682548
 ! edeltb =  -0.865512D-09 hr (=  -0.432756D-10 hr/atom ) ( iter =      36 )
 edeltb =  -0.8655D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.222602624144D-01
 !D forcmx =   0.222602624144D-01
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =     1      36 )
 !forc    1    4.954107    5.442000   11.697920   -0.014219    0.000000   -0.008918
 !forc    2    9.179368    5.442000   10.774400   -0.012913    0.000000    0.006399
 !forc    3    3.806352    1.814000    9.088052    0.009000    0.000000    0.015731
 !forc    4   10.704487    1.814000    9.087129    0.021196    0.000000   -0.006801
 !forc    5    0.000000    1.814000    6.659195    0.001506    0.000000    0.002772
 !forc    6    7.256000    1.814000    6.289787   -0.007981    0.000000   -0.002391
 !forc    7    0.000000    5.442000    3.972060   -0.000543    0.000000    0.004523
 !forc    8    7.256000    5.442000    3.781507    0.003630    0.000000   -0.001456
 !forc    9    3.628000    5.442000    1.324020   -0.007919    0.000000   -0.006610
 !forc   10   10.884000    5.442000    1.324020    0.006976    0.000000   -0.007760
 F_ENF      = ./nfefn.data , newly opened  
 gCG: iter=           1  itime=           1
 gCG: # of free atoms=          10
 gCG:== First (dt1)==
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.241289918491D+03
  ! iteration_ionic =            2
 << CPU Time Consumption -- TOP  10 Subroutines (   36) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.57100 41.94     561       1
   2  16           evolve_WFs_in_subspace     0.20720 15.22       2       2
   3  12              energy_eigen_values     0.11580  8.51       2       3
   4  22                    m_CD_softpart     0.10990  8.07       1       4
   5  26                 Vnonlocal_W_RMMn     0.08150  5.99       6       5
   6  27         m_Force_term_drv_of_flmt     0.06290  4.62       1       6
   7   8               m_XC_cal_potential     0.05530  4.06       2       7
   8  10                    betar_dot_WFs     0.03190  2.34       4       8
   9  15                 m_ES_Vnonlocal_W     0.01540  1.13       2       9
  10   9            modified_gram_schmidt     0.01180  0.87       2      10
 Total cputime of (   36 )-th iteration       1.36140 /    51.285 (sec.)
 ---- iteration(total, ionic, elelctronic) =       37       2       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(     37) =       0.72946607D-05
 TOTAL ENERGY FOR    37 -TH ITER=    -78.685760812830  edel =  -0.107298D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.903865484735 HA=    316.010300091905 XC=    -23.813452918162 LO=   -659.429171783535
 NL=     17.353363147478 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000583326461
 PHYSICALLY CORRECT ENERGY =     -78.685469149600
 ! edeltb =  -0.107298D+00 hr (=  -0.536489D-02 hr/atom ) ( iter =      37 )
 << CPU Time Consumption -- TOP  10 Subroutines (   37) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.72410 35.64     753       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58420 28.75       4       2
   3  18         decide_correction_vector     0.47890 23.57       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24230 11.92       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.23160 11.40       2       5
   6  16           evolve_WFs_in_subspace     0.22750 11.20       2       6
   7  22                    m_CD_softpart     0.08660  4.26       1       7
   8  15                 m_ES_Vnonlocal_W     0.06720  3.31       8       8
   9  10                    betar_dot_WFs     0.04820  2.37       6       9
  10   8               m_XC_cal_potential     0.04380  2.16       2      10
 Total cputime of (   37 )-th iteration       2.03190 /    53.317 (sec.)
 ---- iteration(total, ionic, elelctronic) =       38       2       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(     38) =       0.64728231D-05
 TOTAL ENERGY FOR    38 -TH ITER=    -78.570564417741  edel =   0.115196D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.994581174733 HA=    315.034717879572 XC=    -23.811894622079 LO=   -658.431871503868
 NL=     17.354173661175 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000189498483
 PHYSICALLY CORRECT ENERGY =     -78.570469668499
 ! edeltb =   0.115196D+00 hr (=   0.575982D-02 hr/atom ) ( iter =      38 )
 << CPU Time Consumption -- TOP  10 Subroutines (   38) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.72680 36.95     753       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59120 30.06       4       2
   3  18         decide_correction_vector     0.46910 23.85       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24150 12.28       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22450 11.41       2       5
   6  16           evolve_WFs_in_subspace     0.20630 10.49       2       6
   7  22                    m_CD_softpart     0.08720  4.43       1       7
   8  15                 m_ES_Vnonlocal_W     0.06370  3.24       8       8
   9   8               m_XC_cal_potential     0.04400  2.24       2       9
  10  10                    betar_dot_WFs     0.02880  1.46       4      10
 Total cputime of (   38 )-th iteration       1.96690 /    55.284 (sec.)
 ---- iteration(total, ionic, elelctronic) =       39       2       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(     39) =       0.36952673D-05
 TOTAL ENERGY FOR    39 -TH ITER=    -78.579124925875  edel =  -0.856051D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.977366600226 HA=    315.330878786947 XC=    -23.800464664516 LO=   -658.718737345748
 NL=     17.342496144739 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000582938732
 PHYSICALLY CORRECT ENERGY =     -78.578833456509
 ! edeltb =  -0.856051D-02 hr (=  -0.428025D-03 hr/atom ) ( iter =      39 )
 ---- iteration(total, ionic, elelctronic) =       40       2       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.4163754D-05
 !cdelt delta_charge(     40) =       0.19213372D-05
 TOTAL ENERGY FOR    40 -TH ITER=    -78.580761394914  edel =  -0.163647D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.991794969810 HA=    315.565218519074 XC=    -23.806470900296 LO=   -658.967993646284
 NL=     17.347312278497 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000541106924
 PHYSICALLY CORRECT ENERGY =     -78.580490841452
 ! edeltb =  -0.163647D-02 hr (=  -0.818235D-04 hr/atom ) ( iter =      40 )
 << CPU Time Consumption -- TOP  10 Subroutines (   40) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52720 44.43     561       1
   2  16           evolve_WFs_in_subspace     0.20550 17.32       2       2
   3  12              energy_eigen_values     0.10450  8.81       2       3
   4  22                    m_CD_softpart     0.08730  7.36       1       4
   5  26                 Vnonlocal_W_RMMn     0.07560  6.37       6       5
   6   8               m_XC_cal_potential     0.04540  3.83       2       6
   7  10                    betar_dot_WFs     0.02870  2.42       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.31       2       8
   9   9            modified_gram_schmidt     0.01070  0.90       2       9
  10  23                    m_CD_hardpart     0.00360  0.30       1      10
 Total cputime of (   40 )-th iteration       1.18660 /    58.464 (sec.)
 ---- iteration(total, ionic, elelctronic) =       41       2       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.2250133D-05
 !cdelt delta_charge(     41) =       0.86507826D-06
 TOTAL ENERGY FOR    41 -TH ITER=    -78.581293426100  edel =  -0.532031D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.995010554131 HA=    315.715177097521 XC=    -23.807289703313 LO=   -659.121612108752
 NL=     17.348057156442 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000554913339
 PHYSICALLY CORRECT ENERGY =     -78.581015969431
 ! edeltb =  -0.532031D-03 hr (=  -0.266016D-04 hr/atom ) ( iter =      41 )
 ---- iteration(total, ionic, elelctronic) =       42       2       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.1994214D-05
 !cdelt delta_charge(     42) =       0.38370750D-06
 TOTAL ENERGY FOR    42 -TH ITER=    -78.581441752165  edel =  -0.148326D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.999728210422 HA=    315.836580325679 XC=    -23.809106112223 LO=   -659.248167288173
 NL=     17.350149606787 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000544985865
 PHYSICALLY CORRECT ENERGY =     -78.581169259232
 ! edeltb =  -0.148326D-03 hr (=  -0.741630D-05 hr/atom ) ( iter =      42 )
 ---- iteration(total, ionic, elelctronic) =       43       2       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.1534295D-05
 !cdelt delta_charge(     43) =       0.16790365D-06
 TOTAL ENERGY FOR    43 -TH ITER=    -78.581446559392  edel =  -0.480723D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.998429906512 HA=    315.827766534830 XC=    -23.808611113287 LO=   -659.238021823793
 NL=     17.349623429155 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000551984018
 PHYSICALLY CORRECT ENERGY =     -78.581170567383
 ! edeltb =  -0.480723D-05 hr (=  -0.240361D-06 hr/atom ) ( iter =      43 )
 ---- iteration(total, ionic, elelctronic) =       44       2       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.1135329D-05
 !cdelt delta_charge(     44) =       0.11403479D-06
 TOTAL ENERGY FOR    44 -TH ITER=    -78.581465230843  edel =  -0.186715D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.999751595358 HA=    315.872962558206 XC=    -23.809130745122 LO=   -659.284616555042
 NL=     17.350198366844 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000548942296
 PHYSICALLY CORRECT ENERGY =     -78.581190759694
 ! edeltb =  -0.186715D-04 hr (=  -0.933573D-06 hr/atom ) ( iter =      44 )
 ---- iteration(total, ionic, elelctronic) =       45       2       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.9694764D-06
 !cdelt delta_charge(     45) =       0.10677436D-06
 TOTAL ENERGY FOR    45 -TH ITER=    -78.581473019632  edel =  -0.778879D-05 : SOLVER = SUBMAT + RMM3
 KI=     30.000705440365 HA=    315.909843158994 XC=    -23.809449920379 LO=   -659.322374494440
 NL=     17.350432552589 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000548247970
 PHYSICALLY CORRECT ENERGY =     -78.581198895647
 ! edeltb =  -0.778879D-05 hr (=  -0.389439D-06 hr/atom ) ( iter =      45 )
 ---- iteration(total, ionic, elelctronic) =       46       2      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.8072749D-06
 !cdelt delta_charge(     46) =       0.66472739D-07
 TOTAL ENERGY FOR    46 -TH ITER=    -78.581474742909  edel =  -0.172328D-05 : SOLVER = SUBMAT + RMM3
 KI=     30.000656999790 HA=    315.914981848695 XC=    -23.809447154912 LO=   -659.327553785937
 NL=     17.350518100887 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549242640
 PHYSICALLY CORRECT ENERGY =     -78.581200121589
 ! edeltb =  -0.172328D-05 hr (=  -0.861638D-07 hr/atom ) ( iter =      46 )
 ---- iteration(total, ionic, elelctronic) =       47       2      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.7007127D-06
 !cdelt delta_charge(     47) =       0.59810844D-07
 TOTAL ENERGY FOR    47 -TH ITER=    -78.581475928114  edel =  -0.118521D-05 : SOLVER = SUBMAT + RMM3
 KI=     30.000880861100 HA=    315.924143413232 XC=    -23.809533405198 LO=   -659.336961563680
 NL=     17.350625592463 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549317240
 PHYSICALLY CORRECT ENERGY =     -78.581201269494
 ! edeltb =  -0.118521D-05 hr (=  -0.592603D-07 hr/atom ) ( iter =      47 )
 ---- iteration(total, ionic, elelctronic) =       48       2      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.6359784D-06
 !cdelt delta_charge(     48) =       0.51310606D-07
 TOTAL ENERGY FOR    48 -TH ITER=    -78.581476968503  edel =  -0.104039D-05 : SOLVER = SUBMAT + RMM3
 KI=     30.001503377659 HA=    315.938380382015 XC=    -23.809762384100 LO=   -659.351868501682
 NL=     17.350900546993 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000548880596
 PHYSICALLY CORRECT ENERGY =     -78.581202528205
 ! edeltb =  -0.104039D-05 hr (=  -0.520194D-07 hr/atom ) ( iter =      48 )
 ---- iteration(total, ionic, elelctronic) =       49       2      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.5900577D-06
 !cdelt delta_charge(     49) =       0.30710077D-07
 TOTAL ENERGY FOR    49 -TH ITER=    -78.581477553589  edel =  -0.585087D-06 : SOLVER = SUBMAT + RMM3
 KI=     30.001708625048 HA=    315.944172908656 XC=    -23.809839399578 LO=   -659.357882651303
 NL=     17.350993485698 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549013319
 PHYSICALLY CORRECT ENERGY =     -78.581203046930
 ! edeltb =  -0.585087D-06 hr (=  -0.292543D-07 hr/atom ) ( iter =      49 )
 ---- iteration(total, ionic, elelctronic) =       50       2      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.5536033D-06
 !cdelt delta_charge(     50) =       0.26734462D-07
 TOTAL ENERGY FOR    50 -TH ITER=    -78.581477653307  edel =  -0.997180D-07 : SOLVER = SUBMAT + RMM3
 KI=     30.001689731848 HA=    315.940784451214 XC=    -23.809839166165 LO=   -659.354511170422
 NL=     17.351029715380 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549706371
 PHYSICALLY CORRECT ENERGY =     -78.581202800122
 ! edeltb =  -0.997180D-07 hr (=  -0.498590D-08 hr/atom ) ( iter =      50 )
 ---- iteration(total, ionic, elelctronic) =       51       2      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.5207970D-06
 !cdelt delta_charge(     51) =       0.24326522D-07
 TOTAL ENERGY FOR    51 -TH ITER=    -78.581477819996  edel =  -0.166689D-06 : SOLVER = SUBMAT + RMM3
 KI=     30.001806578329 HA=    315.943519109576 XC=    -23.809882372701 LO=   -659.357376122216
 NL=     17.351086229937 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549734131
 PHYSICALLY CORRECT ENERGY =     -78.581202952930
 ! edeltb =  -0.166689D-06 hr (=  -0.833443D-08 hr/atom ) ( iter =      51 )
 ---- iteration(total, ionic, elelctronic) =       52       2      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.4945334D-06
 !cdelt delta_charge(     52) =       0.23124044D-07
 TOTAL ENERGY FOR    52 -TH ITER=    -78.581478173032  edel =  -0.353037D-06 : SOLVER = SUBMAT + RMM3
 KI=     30.001983829715 HA=    315.951718577341 XC=    -23.809951514764 LO=   -659.365722193400
 NL=     17.351124083969 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549447102
 PHYSICALLY CORRECT ENERGY =     -78.581203449481
 ! edeltb =  -0.353037D-06 hr (=  -0.176518D-07 hr/atom ) ( iter =      52 )
 ---- iteration(total, ionic, elelctronic) =       53       2      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.4694759D-06
 !cdelt delta_charge(     53) =       0.16044027D-07
 TOTAL ENERGY FOR    53 -TH ITER=    -78.581478236034  edel =  -0.630020D-07 : SOLVER = SUBMAT + RMM3
 KI=     30.002117457936 HA=    315.956366162615 XC=    -23.810000371468 LO=   -659.370517172832
 NL=     17.351186680766 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549484260
 PHYSICALLY CORRECT ENERGY =     -78.581203493904
 ! edeltb =  -0.630020D-07 hr (=  -0.315010D-08 hr/atom ) ( iter =      53 )
 ---- iteration(total, ionic, elelctronic) =       54       2      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.4483114D-06
 !cdelt delta_charge(     54) =       0.16860357D-07
 TOTAL ENERGY FOR    54 -TH ITER=    -78.581478294182  edel =  -0.581475D-07 : SOLVER = SUBMAT + RMM3
 KI=     30.002181791036 HA=    315.957777883359 XC=    -23.810024264470 LO=   -659.372000459183
 NL=     17.351217947766 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549683900
 PHYSICALLY CORRECT ENERGY =     -78.581203452232
 ! edeltb =  -0.581475D-07 hr (=  -0.290738D-08 hr/atom ) ( iter =      54 )
 ---- iteration(total, ionic, elelctronic) =       55       2      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.4286740D-06
 !cdelt delta_charge(     55) =       0.11853551D-07
 TOTAL ENERGY FOR    55 -TH ITER=    -78.581478311523  edel =  -0.173407D-07 : SOLVER = SUBMAT + RMM3
 KI=     30.002208278389 HA=    315.958866019584 XC=    -23.810034861447 LO=   -659.373115158305
 NL=     17.351228610814 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549691768
 PHYSICALLY CORRECT ENERGY =     -78.581203465639
 ! edeltb =  -0.173407D-07 hr (=  -0.867033D-09 hr/atom ) ( iter =      55 )
 ---- iteration(total, ionic, elelctronic) =       56       2      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.4114577D-06
 !cdelt delta_charge(     56) =       0.68672291D-08
 TOTAL ENERGY FOR    56 -TH ITER=    -78.581478327643  edel =  -0.161209D-07 : SOLVER = SUBMAT + RMM3
 KI=     30.002143891895 HA=    315.956887015861 XC=    -23.810011802666 LO=   -659.371083218748
 NL=     17.351217056506 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549761700
 PHYSICALLY CORRECT ENERGY =     -78.581203446793
 ! edeltb =  -0.161209D-07 hr (=  -0.806045D-09 hr/atom ) ( iter =      56 )
 ---- iteration(total, ionic, elelctronic) =       57       2      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.3958770D-06
 !cdelt delta_charge(     57) =       0.64723759D-08
 TOTAL ENERGY FOR    57 -TH ITER=    -78.581478334155  edel =  -0.651134D-08 : SOLVER = SUBMAT + RMM3
 KI=     30.002167201763 HA=    315.957371913627 XC=    -23.810021136078 LO=   -659.371596393788
 NL=     17.351231372410 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549783298
 PHYSICALLY CORRECT ENERGY =     -78.581203442506
 ! edeltb =  -0.651134D-08 hr (=  -0.325567D-09 hr/atom ) ( iter =      57 )
 ---- iteration(total, ionic, elelctronic) =       58       2      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.3819620D-06
 !cdelt delta_charge(     58) =       0.19561646D-08
 TOTAL ENERGY FOR    58 -TH ITER=    -78.581478339385  edel =  -0.523035D-08 : SOLVER = SUBMAT + RMM3
 KI=     30.002193081943 HA=    315.958363981012 XC=    -23.810029863685 LO=   -659.372606814171
 NL=     17.351232536849 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549752543
 PHYSICALLY CORRECT ENERGY =     -78.581203463114
 ! edeltb =  -0.523035D-08 hr (=  -0.261517D-09 hr/atom ) ( iter =      58 )
 ---- iteration(total, ionic, elelctronic) =       59       2      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.3694187D-06
 !cdelt delta_charge(     59) =       0.17734077D-08
 TOTAL ENERGY FOR    59 -TH ITER=    -78.581478340452  edel =  -0.106678D-08 : SOLVER = SUBMAT + RMM3
 KI=     30.002209766048 HA=    315.958822016778 XC=    -23.810036567950 LO=   -659.373082796352
 NL=     17.351240492210 EW=    241.289918491209 PC=      0.000000000000 EN=     -0.000549742394
 PHYSICALLY CORRECT ENERGY =     -78.581203469255
 ! edeltb =  -0.106678D-08 hr (=  -0.533390D-10 hr/atom ) ( iter =      59 )
 edeltb =  -0.1067D-08 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.173411818645D-01
 !D forcmx =   0.173411818645D-01
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =     2      59 )
 !forc    1    4.939888    5.442000   11.689002   -0.013157    0.000000   -0.006855
 !forc    2    9.166454    5.442000   10.780799   -0.011434    0.000000    0.004246
 !forc    3    3.815352    1.814000    9.103783    0.007795    0.000000    0.013371
 !forc    4   10.725682    1.814000    9.080328    0.016653    0.000000   -0.004836
 !forc    5    0.001506    1.814000    6.661967    0.003386    0.000000    0.002610
 !forc    6    7.248019    1.814000    6.287396   -0.006510    0.000000   -0.001688
 !forc    7   -0.000543    5.442000    3.976583   -0.000544    0.000000    0.004133
 !forc    8    7.259630    5.442000    3.780050    0.002990    0.000000   -0.002489
 !forc    9    3.620081    5.442000    1.317410   -0.006854    0.000000   -0.004863
 !forc   10   10.890976    5.442000    1.316260    0.006506    0.000000   -0.006166
 F_ENF      = ./nfefn.data , newly opened  
 gCG: iter=           2  itime=           2
 gCG:== Second (dt2)==
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.241193785943D+03
  ! iteration_ionic =            3
 << CPU Time Consumption -- TOP  10 Subroutines (   59) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.50630 40.39     561       1
   2  16           evolve_WFs_in_subspace     0.20940 16.71       2       2
   3  12              energy_eigen_values     0.10240  8.17       2       3
   4  22                    m_CD_softpart     0.08400  6.70       1       4
   5  26                 Vnonlocal_W_RMMn     0.07550  6.02       6       5
   6  27         m_Force_term_drv_of_flmt     0.04710  3.76       1       6
   7   8               m_XC_cal_potential     0.04350  3.47       2       7
   8  10                    betar_dot_WFs     0.02960  2.36       4       8
   9  15                 m_ES_Vnonlocal_W     0.01530  1.22       2       9
  10   9            modified_gram_schmidt     0.01010  0.81       2      10
 Total cputime of (   59 )-th iteration       1.25350 /    81.136 (sec.)
 ---- iteration(total, ionic, elelctronic) =       60       3       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(     60) =       0.72996413D-05
 TOTAL ENERGY FOR    60 -TH ITER=    -78.687098559451  edel =  -0.105620D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.899247365459 HA=    315.918534288828 XC=    -23.812226885316 LO=   -659.235692557417
 NL=     17.349833238542 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000579952385
 PHYSICALLY CORRECT ENERGY =     -78.686808583259
 ! edeltb =  -0.105620D+00 hr (=  -0.528101D-02 hr/atom ) ( iter =      60 )
 << CPU Time Consumption -- TOP  10 Subroutines (   60) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.70970 35.55     753       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58130 29.12       4       2
   3  18         decide_correction_vector     0.47620 23.85       4       3
   4  21  evolve_WFs_in_subspace (modified    0.23010 11.53       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22450 11.25       2       5
   6  16           evolve_WFs_in_subspace     0.20550 10.29       2       6
   7  22                    m_CD_softpart     0.09720  4.87       1       7
   8  15                 m_ES_Vnonlocal_W     0.06290  3.15       8       8
   9   8               m_XC_cal_potential     0.05440  2.72       2       9
  10  10                    betar_dot_WFs     0.04350  2.18       6      10
 Total cputime of (   60 )-th iteration       1.99640 /    83.133 (sec.)
 ---- iteration(total, ionic, elelctronic) =       61       3       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(     61) =       0.63969076D-05
 TOTAL ENERGY FOR    61 -TH ITER=    -78.573204392039  edel =   0.113894D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.988239294563 HA=    314.927515451748 XC=    -23.810097358211 LO=   -658.221966756683
 NL=     17.349466119068 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000147085362
 PHYSICALLY CORRECT ENERGY =     -78.573130849358
 ! edeltb =   0.113894D+00 hr (=   0.569471D-02 hr/atom ) ( iter =      61 )
 ---- iteration(total, ionic, elelctronic) =       62       3       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(     62) =       0.36141931D-05
 TOTAL ENERGY FOR    62 -TH ITER=    -78.581678815110  edel =  -0.847442D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.973316991283 HA=    315.237670036190 XC=    -23.799636573770 LO=   -658.525092094167
 NL=     17.338856229700 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000579347185
 PHYSICALLY CORRECT ENERGY =     -78.581389141518
 ! edeltb =  -0.847442D-02 hr (=  -0.423721D-03 hr/atom ) ( iter =      62 )
 ---- iteration(total, ionic, elelctronic) =       63       3       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.1554882D-05
 !cdelt delta_charge(     63) =       0.19194801D-05
 TOTAL ENERGY FOR    63 -TH ITER=    -78.583235018296  edel =  -0.155620D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.986434242327 HA=    315.467695242765 XC=    -23.805139854576 LO=   -658.768636146915
 NL=     17.343140196456 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000514641191
 PHYSICALLY CORRECT ENERGY =     -78.582977697700
 ! edeltb =  -0.155620D-02 hr (=  -0.778102D-04 hr/atom ) ( iter =      63 )
 << CPU Time Consumption -- TOP  10 Subroutines (   63) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53390 44.62     561       1
   2  16           evolve_WFs_in_subspace     0.21060 17.60       2       2
   3  12              energy_eigen_values     0.10630  8.88       2       3
   4  22                    m_CD_softpart     0.08900  7.44       1       4
   5  26                 Vnonlocal_W_RMMn     0.07760  6.49       6       5
   6   8               m_XC_cal_potential     0.04300  3.59       2       6
   7  10                    betar_dot_WFs     0.02950  2.47       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.30       2       8
   9   9            modified_gram_schmidt     0.00960  0.80       2       9
  10  23                    m_CD_hardpart     0.00370  0.31       1      10
 Total cputime of (   63 )-th iteration       1.19660 /    88.247 (sec.)
 ---- iteration(total, ionic, elelctronic) =       64       3       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.9609169D-06
 !cdelt delta_charge(     64) =       0.81001426D-06
 TOTAL ENERGY FOR    64 -TH ITER=    -78.583773972143  edel =  -0.538954D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.989961578245 HA=    315.623593229884 XC=    -23.806125150125 LO=   -658.928566971281
 NL=     17.344106956206 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000529557911
 PHYSICALLY CORRECT ENERGY =     -78.583509193188
 ! edeltb =  -0.538954D-03 hr (=  -0.269477D-04 hr/atom ) ( iter =      64 )
 ---- iteration(total, ionic, elelctronic) =       65       3       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.7184017D-06
 !cdelt delta_charge(     65) =       0.39152976D-06
 TOTAL ENERGY FOR    65 -TH ITER=    -78.583908189682  edel =  -0.134218D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.994434587382 HA=    315.739594083063 XC=    -23.807880192092 LO=   -659.049456718721
 NL=     17.346131070598 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000516962751
 PHYSICALLY CORRECT ENERGY =     -78.583649708306
 ! edeltb =  -0.134218D-03 hr (=  -0.671088D-05 hr/atom ) ( iter =      65 )
 << CPU Time Consumption -- TOP  10 Subroutines (   65) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.60800 45.23     561       1
   2  16           evolve_WFs_in_subspace     0.20190 15.02       2       2
   3  22                    m_CD_softpart     0.12740  9.48       1       3
   4  12              energy_eigen_values     0.11720  8.72       2       4
   5  26                 Vnonlocal_W_RMMn     0.08650  6.43       6       5
   6   8               m_XC_cal_potential     0.05560  4.14       2       6
   7  10                    betar_dot_WFs     0.03000  2.23       4       7
   8  15                 m_ES_Vnonlocal_W     0.01540  1.15       2       8
   9   9            modified_gram_schmidt     0.00910  0.68       2       9
  10  23                    m_CD_hardpart     0.00370  0.28       1      10
 Total cputime of (   65 )-th iteration       1.34430 /    90.778 (sec.)
 ---- iteration(total, ionic, elelctronic) =       66       3       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.4430873D-06
 !cdelt delta_charge(     66) =       0.17070248D-06
 TOTAL ENERGY FOR    66 -TH ITER=    -78.583911709757  edel =  -0.352008D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.993091517390 HA=    315.727374227656 XC=    -23.807361100091 LO=   -659.035889491978
 NL=     17.345613648147 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000526453719
 PHYSICALLY CORRECT ENERGY =     -78.583648482898
 ! edeltb =  -0.352008D-05 hr (=  -0.176004D-06 hr/atom ) ( iter =      66 )
 ---- iteration(total, ionic, elelctronic) =       67       3       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.3546674D-06
 !cdelt delta_charge(     67) =       0.10924260D-06
 TOTAL ENERGY FOR    67 -TH ITER=    -78.583930059107  edel =  -0.183493D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.994331358428 HA=    315.771047263202 XC=    -23.807851501054 LO=   -659.080869672686
 NL=     17.346149192961 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000522642796
 PHYSICALLY CORRECT ENERGY =     -78.583668737709
 ! edeltb =  -0.183493D-04 hr (=  -0.917467D-06 hr/atom ) ( iter =      67 )
 << CPU Time Consumption -- TOP  10 Subroutines (   67) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53860 44.97     561       1
   2  16           evolve_WFs_in_subspace     0.20620 17.22       2       2
   3  12              energy_eigen_values     0.10510  8.78       2       3
   4  22                    m_CD_softpart     0.09080  7.58       1       4
   5  26                 Vnonlocal_W_RMMn     0.07570  6.32       6       5
   6   8               m_XC_cal_potential     0.04400  3.67       2       6
   7  10                    betar_dot_WFs     0.02890  2.41       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.30       2       8
   9   9            modified_gram_schmidt     0.00950  0.79       2       9
  10  23                    m_CD_hardpart     0.00340  0.28       1      10
 Total cputime of (   67 )-th iteration       1.19770 /    93.287 (sec.)
 ---- iteration(total, ionic, elelctronic) =       68       3       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.3242435D-06
 !cdelt delta_charge(     68) =       0.11013666D-06
 TOTAL ENERGY FOR    68 -TH ITER=    -78.583938058246  edel =  -0.799914D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.995303967416 HA=    315.808049537144 XC=    -23.808180083897 LO=   -659.118769383590
 NL=     17.346393427427 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000521465585
 PHYSICALLY CORRECT ENERGY =     -78.583677325453
 ! edeltb =  -0.799914D-05 hr (=  -0.399957D-06 hr/atom ) ( iter =      68 )
 ---- iteration(total, ionic, elelctronic) =       69       3      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.3065628D-06
 !cdelt delta_charge(     69) =       0.67045618D-07
 TOTAL ENERGY FOR    69 -TH ITER=    -78.583939873196  edel =  -0.181495D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.995285535112 HA=    315.813851579675 XC=    -23.808184763277 LO=   -659.124628324359
 NL=     17.346472788949 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000522632133
 PHYSICALLY CORRECT ENERGY =     -78.583678557129
 ! edeltb =  -0.181495D-05 hr (=  -0.907475D-07 hr/atom ) ( iter =      69 )
 ---- iteration(total, ionic, elelctronic) =       70       3      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.2920433D-06
 !cdelt delta_charge(     70) =       0.58653966D-07
 TOTAL ENERGY FOR    70 -TH ITER=    -78.583941273318  edel =  -0.140012D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.995556803795 HA=    315.824882258256 XC=    -23.808286405642 LO=   -659.135944939309
 NL=     17.346587745989 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000522679244
 PHYSICALLY CORRECT ENERGY =     -78.583679933696
 ! edeltb =  -0.140012D-05 hr (=  -0.700061D-07 hr/atom ) ( iter =      70 )
 ---- iteration(total, ionic, elelctronic) =       71       3      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.2869207D-06
 !cdelt delta_charge(     71) =       0.55390544D-07
 TOTAL ENERGY FOR    71 -TH ITER=    -78.583942172801  edel =  -0.899483D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.996156276299 HA=    315.839262871206 XC=    -23.808510001027 LO=   -659.150978208850
 NL=     17.346863146820 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000522200088
 PHYSICALLY CORRECT ENERGY =     -78.583681072757
 ! edeltb =  -0.899483D-06 hr (=  -0.449742D-07 hr/atom ) ( iter =      71 )
 ---- iteration(total, ionic, elelctronic) =       72       3      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.2793692D-06
 !cdelt delta_charge(     72) =       0.29149416D-07
 TOTAL ENERGY FOR    72 -TH ITER=    -78.583942804234  edel =  -0.631433D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.996341633923 HA=    315.844051277951 XC=    -23.808580612676 LO=   -659.155970262300
 NL=     17.346951582567 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000522366536
 PHYSICALLY CORRECT ENERGY =     -78.583681620966
 ! edeltb =  -0.631433D-06 hr (=  -0.315717D-07 hr/atom ) ( iter =      72 )
 ---- iteration(total, ionic, elelctronic) =       73       3      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.2752413D-06
 !cdelt delta_charge(     73) =       0.28412773D-07
 TOTAL ENERGY FOR    73 -TH ITER=    -78.583942934730  edel =  -0.130496D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.996348302002 HA=    315.841829145209 XC=    -23.808587013636 LO=   -659.153791782778
 NL=     17.346995850057 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000523378422
 PHYSICALLY CORRECT ENERGY =     -78.583681245519
 ! edeltb =  -0.130496D-06 hr (=  -0.652480D-08 hr/atom ) ( iter =      73 )
 ---- iteration(total, ionic, elelctronic) =       74       3      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.2700414D-06
 !cdelt delta_charge(     74) =       0.23396852D-07
 TOTAL ENERGY FOR    74 -TH ITER=    -78.583943118808  edel =  -0.184078D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.996470600775 HA=    315.844700678967 XC=    -23.808632635380 LO=   -659.156798588761
 NL=     17.347054293940 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000523411187
 PHYSICALLY CORRECT ENERGY =     -78.583681413215
 ! edeltb =  -0.184078D-06 hr (=  -0.920389D-08 hr/atom ) ( iter =      74 )
 ---- iteration(total, ionic, elelctronic) =       75       3      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.2672262D-06
 !cdelt delta_charge(     75) =       0.22976981D-07
 TOTAL ENERGY FOR    75 -TH ITER=    -78.583943418993  edel =  -0.300184D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.996634397420 HA=    315.851489920559 XC=    -23.808696889544 LO=   -659.163723592592
 NL=     17.347089792000 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000522989674
 PHYSICALLY CORRECT ENERGY =     -78.583681924155
 ! edeltb =  -0.300184D-06 hr (=  -0.150092D-07 hr/atom ) ( iter =      75 )
 ---- iteration(total, ionic, elelctronic) =       76       3      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.2631401D-06
 !cdelt delta_charge(     76) =       0.14174695D-07
 TOTAL ENERGY FOR    76 -TH ITER=    -78.583943494907  edel =  -0.759142D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.996796284411 HA=    315.856838769118 XC=    -23.808756298414 LO=   -659.169245718116
 NL=     17.347160582726 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000523057470
 PHYSICALLY CORRECT ENERGY =     -78.583681966172
 ! edeltb =  -0.759142D-07 hr (=  -0.379571D-08 hr/atom ) ( iter =      76 )
 ---- iteration(total, ionic, elelctronic) =       77       3      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.2600684D-06
 !cdelt delta_charge(     77) =       0.18733012D-07
 TOTAL ENERGY FOR    77 -TH ITER=    -78.583943492652  edel =   0.225515D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.996849184107 HA=    315.859105038737 XC=    -23.808775862870 LO=   -659.171560456487
 NL=     17.347175868832 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000523207809
 PHYSICALLY CORRECT ENERGY =     -78.583681888747
 ! edeltb =   0.225515D-08 hr (=   0.112757D-09 hr/atom ) ( iter =      77 )
 ---- iteration(total, ionic, elelctronic) =       78       3      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.2567322D-06
 !cdelt delta_charge(     78) =       0.99605311D-08
 TOTAL ENERGY FOR    78 -TH ITER=    -78.583943525690  edel =  -0.330384D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.996856585416 HA=    315.859426116547 XC=    -23.808779335003 LO=   -659.171894524462
 NL=     17.347184941554 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000523252579
 PHYSICALLY CORRECT ENERGY =     -78.583681899400
 ! edeltb =  -0.330384D-07 hr (=  -0.165192D-08 hr/atom ) ( iter =      78 )
 ---- iteration(total, ionic, elelctronic) =       79       3      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.2541912D-06
 !cdelt delta_charge(     79) =       0.87471716D-08
 TOTAL ENERGY FOR    79 -TH ITER=    -78.583943537557  edel =  -0.118669D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.996795891215 HA=    315.857022255188 XC=    -23.808757393594 LO=   -659.169446987771
 NL=     17.347180205622 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000523451055
 PHYSICALLY CORRECT ENERGY =     -78.583681812029
 ! edeltb =  -0.118669D-07 hr (=  -0.593344D-09 hr/atom ) ( iter =      79 )
 ---- iteration(total, ionic, elelctronic) =       80       3      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.2513206D-06
 !cdelt delta_charge(     80) =       0.70241436D-08
 TOTAL ENERGY FOR    80 -TH ITER=    -78.583943543637  edel =  -0.608014D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.996819067679 HA=    315.857638266735 XC=    -23.808766432422 LO=   -659.170085074294
 NL=     17.347188122216 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000523436390
 PHYSICALLY CORRECT ENERGY =     -78.583681825442
 ! edeltb =  -0.608014D-08 hr (=  -0.304007D-09 hr/atom ) ( iter =      80 )
 ---- iteration(total, ionic, elelctronic) =       81       3      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.2487891D-06
 !cdelt delta_charge(     81) =       0.18289512D-08
 TOTAL ENERGY FOR    81 -TH ITER=    -78.583943550201  edel =  -0.656431D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.996829120729 HA=    315.858002218476 XC=    -23.808769258185 LO=   -659.170451087943
 NL=     17.347182890118 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000523376233
 PHYSICALLY CORRECT ENERGY =     -78.583681862085
 ! edeltb =  -0.656431D-08 hr (=  -0.328215D-09 hr/atom ) ( iter =      81 )
 ---- iteration(total, ionic, elelctronic) =       82       3      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.2463921D-06
 !cdelt delta_charge(     82) =       0.19486000D-08
 TOTAL ENERGY FOR    82 -TH ITER=    -78.583943552798  edel =  -0.259710D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.996843078798 HA=    315.858287380431 XC=    -23.808774824542 LO=   -659.170750168143
 NL=     17.347188382648 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000523344828
 PHYSICALLY CORRECT ENERGY =     -78.583681880385
 ! edeltb =  -0.259710D-08 hr (=  -0.129855D-09 hr/atom ) ( iter =      82 )
 ---- iteration(total, ionic, elelctronic) =       83       3      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.2441412D-06
 !cdelt delta_charge(     83) =       0.14057865D-08
 TOTAL ENERGY FOR    83 -TH ITER=    -78.583943553987  edel =  -0.118813D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.996843025965 HA=    315.858238042726 XC=    -23.808774854102 LO=   -659.170702111427
 NL=     17.347189763539 EW=    241.193785942838 PC=      0.000000000000 EN=     -0.000523363526
 PHYSICALLY CORRECT ENERGY =     -78.583681872224
 ! edeltb =  -0.118813D-08 hr (=  -0.594063D-10 hr/atom ) ( iter =      83 )
 edeltb =  -0.1188D-08 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.129813221255D-01
 !D forcmx =   0.129813221255D-01
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =     3      83 )
 !forc    1    4.925668    5.442000   11.680085   -0.012081    0.000000   -0.004751
 !forc    2    9.153541    5.442000   10.787198   -0.009916    0.000000    0.002115
 !forc    3    3.824351    1.814000    9.119514    0.006606    0.000000    0.010947
 !forc    4   10.746878    1.814000    9.073527    0.012044    0.000000   -0.002803
 !forc    5    0.003013    1.814000    6.664739    0.005311    0.000000    0.002386
 !forc    6    7.240037    1.814000    6.285005   -0.005079    0.000000   -0.001017
 !forc    7   -0.001086    5.442000    3.981106   -0.000537    0.000000    0.003744
 !forc    8    7.263260    5.442000    3.778594    0.002360    0.000000   -0.003499
 !forc    9    3.612162    5.442000    1.310800   -0.005810    0.000000   -0.003116
 !forc   10   10.897951    5.442000    1.308499    0.006034    0.000000   -0.004558
 F_ENF      = ./nfefn.data , newly opened  
 !! kqnmditer_p =      6 <<m_IS_gdiis_alloc>>
max. optimal force obtained from the BFGS update :         0.0129813221
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.241112820368D+03
  ! iteration_ionic =            4
 << CPU Time Consumption -- TOP  10 Subroutines (   83) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52530 41.77     561       1
   2  16           evolve_WFs_in_subspace     0.20430 16.25       2       2
   3  12              energy_eigen_values     0.10230  8.13       2       3
   4  22                    m_CD_softpart     0.08560  6.81       1       4
   5  26                 Vnonlocal_W_RMMn     0.07630  6.07       6       5
   6  27         m_Force_term_drv_of_flmt     0.04560  3.63       1       6
   7   8               m_XC_cal_potential     0.04500  3.58       2       7
   8  10                    betar_dot_WFs     0.02880  2.29       4       8
   9  15                 m_ES_Vnonlocal_W     0.01520  1.21       2       9
  10   9            modified_gram_schmidt     0.01020  0.81       2      10
 Total cputime of (   83 )-th iteration       1.25760 /   112.456 (sec.)
 ---- iteration(total, ionic, elelctronic) =       84       4       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(     84) =       0.53643493D-05
 TOTAL ENERGY FOR    84 -TH ITER=    -78.668883308312  edel =  -0.849398D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.906617563736 HA=    315.774081414950 XC=    -23.806506575212 LO=   -658.997845125136
 NL=     17.342532286048 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000583241153
 PHYSICALLY CORRECT ENERGY =     -78.668591687735
 ! edeltb =  -0.849398D-01 hr (=  -0.424699D-02 hr/atom ) ( iter =      84 )
 << CPU Time Consumption -- TOP  10 Subroutines (   84) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.71720 35.69     753       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59080 29.40       4       2
   3  18         decide_correction_vector     0.48390 24.08       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24020 11.95       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.23010 11.45       2       5
   6  16           evolve_WFs_in_subspace     0.20570 10.23       2       6
   7  22                    m_CD_softpart     0.08530  4.24       1       7
   8  15                 m_ES_Vnonlocal_W     0.06410  3.19       8       8
   9   8               m_XC_cal_potential     0.04400  2.19       2       9
  10  10                    betar_dot_WFs     0.04350  2.16       6      10
 Total cputime of (   84 )-th iteration       2.00980 /   114.465 (sec.)
 ---- iteration(total, ionic, elelctronic) =       85       4       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(     85) =       0.54364782D-05
 TOTAL ENERGY FOR    85 -TH ITER=    -78.576983554424  edel =   0.918998D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.992419004898 HA=    314.998563232814 XC=    -23.811990128620 LO=   -658.217119123511
 NL=     17.348411019413 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000087927873
 PHYSICALLY CORRECT ENERGY =     -78.576939590488
 ! edeltb =   0.918998D-01 hr (=   0.459499D-02 hr/atom ) ( iter =      85 )
 ---- iteration(total, ionic, elelctronic) =       86       4       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(     86) =       0.24416590D-05
 TOTAL ENERGY FOR    86 -TH ITER=    -78.584196485758  edel =  -0.721293D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.977181744164 HA=    315.255755957975 XC=    -23.801643070184 LO=   -658.466447838376
 NL=     17.338691482463 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000555130255
 PHYSICALLY CORRECT ENERGY =     -78.583918920630
 ! edeltb =  -0.721293D-02 hr (=  -0.360647D-03 hr/atom ) ( iter =      86 )
 ---- iteration(total, ionic, elelctronic) =       87       4       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.9258547D-06
 !cdelt delta_charge(     87) =       0.13073971D-05
 TOTAL ENERGY FOR    87 -TH ITER=    -78.585000942169  edel =  -0.804456D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.985715102215 HA=    315.435966411117 XC=    -23.805287485775 LO=   -658.655371747974
 NL=     17.341649537269 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000493127476
 PHYSICALLY CORRECT ENERGY =     -78.584754378431
 ! edeltb =  -0.804456D-03 hr (=  -0.402228D-04 hr/atom ) ( iter =      87 )
 << CPU Time Consumption -- TOP  10 Subroutines (   87) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52010 43.77     561       1
   2  16           evolve_WFs_in_subspace     0.20710 17.43       2       2
   3  12              energy_eigen_values     0.10270  8.64       2       3
   4  22                    m_CD_softpart     0.09040  7.61       1       4
   5  26                 Vnonlocal_W_RMMn     0.07690  6.47       6       5
   6   8               m_XC_cal_potential     0.04290  3.61       2       6
   7  10                    betar_dot_WFs     0.03360  2.83       4       7
   8  15                 m_ES_Vnonlocal_W     0.01570  1.32       2       8
   9   9            modified_gram_schmidt     0.00970  0.82       2       9
  10  23                    m_CD_hardpart     0.00320  0.27       1      10
 Total cputime of (   87 )-th iteration       1.18830 /   119.635 (sec.)
 ---- iteration(total, ionic, elelctronic) =       88       4       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.5489030D-06
 !cdelt delta_charge(     88) =       0.56497351D-06
 TOTAL ENERGY FOR    88 -TH ITER=    -78.585303955634  edel =  -0.303013D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.988242120993 HA=    315.566214245702 XC=    -23.806017205877 LO=   -658.788428701935
 NL=     17.342367977244 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000502760216
 PHYSICALLY CORRECT ENERGY =     -78.585052575526
 ! edeltb =  -0.303013D-03 hr (=  -0.151507D-04 hr/atom ) ( iter =      88 )
 ---- iteration(total, ionic, elelctronic) =       89       4       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.4392905D-06
 !cdelt delta_charge(     89) =       0.28588446D-06
 TOTAL ENERGY FOR    89 -TH ITER=    -78.585386342940  edel =  -0.823873D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.991166109036 HA=    315.667452876920 XC=    -23.807160816433 LO=   -658.892917162522
 NL=     17.343746222080 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000493940477
 PHYSICALLY CORRECT ENERGY =     -78.585139372701
 ! edeltb =  -0.823873D-04 hr (=  -0.411937D-05 hr/atom ) ( iter =      89 )
 ---- iteration(total, ionic, elelctronic) =       90       4       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.3084396D-06
 !cdelt delta_charge(     90) =       0.12455818D-06
 TOTAL ENERGY FOR    90 -TH ITER=    -78.585388843135  edel =  -0.250020D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.990285431377 HA=    315.661033768639 XC=    -23.806810699056 LO=   -658.885619168633
 NL=     17.343403728263 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000502272180
 PHYSICALLY CORRECT ENERGY =     -78.585137707045
 ! edeltb =  -0.250020D-05 hr (=  -0.125010D-06 hr/atom ) ( iter =      90 )
 ---- iteration(total, ionic, elelctronic) =       91       4       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.2658084D-06
 !cdelt delta_charge(     91) =       0.88740404D-07
 TOTAL ENERGY FOR    91 -TH ITER=    -78.585401694695  edel =  -0.128516D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.991323644943 HA=    315.699961994282 XC=    -23.807226225268 LO=   -658.925642261584
 NL=     17.343859302734 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000498518256
 PHYSICALLY CORRECT ENERGY =     -78.585152435567
 ! edeltb =  -0.128516D-04 hr (=  -0.642578D-06 hr/atom ) ( iter =      91 )
 ---- iteration(total, ionic, elelctronic) =       92       4       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.2502366D-06
 !cdelt delta_charge(     92) =       0.85335706D-07
 TOTAL ENERGY FOR    92 -TH ITER=    -78.585407349639  edel =  -0.565494D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.992079671943 HA=    315.732250648256 XC=    -23.807479426410 LO=   -658.958623232928
 NL=     17.344042196354 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000497575308
 PHYSICALLY CORRECT ENERGY =     -78.585158561984
 ! edeltb =  -0.565494D-05 hr (=  -0.282747D-06 hr/atom ) ( iter =      92 )
 ---- iteration(total, ionic, elelctronic) =       93       4      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.2413844D-06
 !cdelt delta_charge(     93) =       0.48731944D-07
 TOTAL ENERGY FOR    93 -TH ITER=    -78.585408659945  edel =  -0.131031D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.992160534752 HA=    315.738030018939 XC=    -23.807519091572 LO=   -658.964556243225
 NL=     17.344154376182 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000498623476
 PHYSICALLY CORRECT ENERGY =     -78.585159348207
 ! edeltb =  -0.131031D-05 hr (=  -0.655153D-07 hr/atom ) ( iter =      93 )
 ---- iteration(total, ionic, elelctronic) =       94       4      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.2337187D-06
 !cdelt delta_charge(     94) =       0.41998152D-07
 TOTAL ENERGY FOR    94 -TH ITER=    -78.585409625665  edel =  -0.965720D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.992405381908 HA=    315.748326715336 XC=    -23.807610009600 LO=   -658.975109102498
 NL=     17.344255690955 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000498670222
 PHYSICALLY CORRECT ENERGY =     -78.585160290554
 ! edeltb =  -0.965720D-06 hr (=  -0.482860D-07 hr/atom ) ( iter =      94 )
 ---- iteration(total, ionic, elelctronic) =       95       4      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.2308501D-06
 !cdelt delta_charge(     95) =       0.47128437D-07
 TOTAL ENERGY FOR    95 -TH ITER=    -78.585410122230  edel =  -0.496566D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.992865774987 HA=    315.758910332566 XC=    -23.807784752386 LO=   -658.986212889427
 NL=     17.344489380504 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000498336930
 PHYSICALLY CORRECT ENERGY =     -78.585160953766
 ! edeltb =  -0.496566D-06 hr (=  -0.248283D-07 hr/atom ) ( iter =      95 )
 ---- iteration(total, ionic, elelctronic) =       96       4      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.2269853D-06
 !cdelt delta_charge(     96) =       0.25337123D-07
 TOTAL ENERGY FOR    96 -TH ITER=    -78.585410581797  edel =  -0.459567D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.993019411185 HA=    315.762294702227 XC=    -23.807842299266 LO=   -658.989772885940
 NL=     17.344568743069 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000498621527
 PHYSICALLY CORRECT ENERGY =     -78.585161271034
 ! edeltb =  -0.459567D-06 hr (=  -0.229783D-07 hr/atom ) ( iter =      96 )
 ---- iteration(total, ionic, elelctronic) =       97       4      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.2254986D-06
 !cdelt delta_charge(     97) =       0.25436073D-07
 TOTAL ENERGY FOR    97 -TH ITER=    -78.585410629794  edel =  -0.479964D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.993023548466 HA=    315.759273427309 XC=    -23.807848418428 LO=   -658.986783660864
 NL=     17.344603626567 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000499521299
 PHYSICALLY CORRECT ENERGY =     -78.585160869144
 ! edeltb =  -0.479964D-07 hr (=  -0.239982D-08 hr/atom ) ( iter =      97 )
 ---- iteration(total, ionic, elelctronic) =       98       4      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.2225424D-06
 !cdelt delta_charge(     98) =       0.21176693D-07
 TOTAL ENERGY FOR    98 -TH ITER=    -78.585410793960  edel =  -0.164167D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.993145199473 HA=    315.762281351886 XC=    -23.807894173105 LO=   -658.989925269863
 NL=     17.344661218704 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000499489510
 PHYSICALLY CORRECT ENERGY =     -78.585161049205
 ! edeltb =  -0.164167D-06 hr (=  -0.820833D-08 hr/atom ) ( iter =      98 )
 ---- iteration(total, ionic, elelctronic) =       99       4      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.2212317D-06
 !cdelt delta_charge(     99) =       0.19684695D-07
 TOTAL ENERGY FOR    99 -TH ITER=    -78.585411051963  edel =  -0.258003D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.993293593070 HA=    315.769004066445 XC=    -23.807950760979 LO=   -658.996776474092
 NL=     17.344697307845 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000499152708
 PHYSICALLY CORRECT ENERGY =     -78.585161475609
 ! edeltb =  -0.258003D-06 hr (=  -0.129001D-07 hr/atom ) ( iter =      99 )
 ---- iteration(total, ionic, elelctronic) =      100       4      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.2191545D-06
 !cdelt delta_charge(    100) =       0.11866651D-07
 TOTAL ENERGY FOR   100 -TH ITER=    -78.585411097904  edel =  -0.459405D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.993452467819 HA=    315.774772121841 XC=    -23.808008570432 LO=   -659.002711250055
 NL=     17.344763020660 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000499256192
 PHYSICALLY CORRECT ENERGY =     -78.585161469808
 ! edeltb =  -0.459405D-07 hr (=  -0.229702D-08 hr/atom ) ( iter =     100 )
 ---- iteration(total, ionic, elelctronic) =      101       4      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.2175899D-06
 !cdelt delta_charge(    101) =       0.16841792D-07
 TOTAL ENERGY FOR   101 -TH ITER=    -78.585411077798  edel =   0.201050D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.993474318434 HA=    315.776473867649 XC=    -23.808018073789 LO=   -659.004429360640
 NL=     17.344767085700 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000499283606
 PHYSICALLY CORRECT ENERGY =     -78.585161435995
 ! edeltb =   0.201050D-07 hr (=   0.100525D-08 hr/atom ) ( iter =     101 )
 ---- iteration(total, ionic, elelctronic) =      102       4      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.2160632D-06
 !cdelt delta_charge(    102) =       0.53123408D-08
 TOTAL ENERGY FOR   102 -TH ITER=    -78.585411134578  edel =  -0.567799D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.993455776975 HA=    315.775361423735 XC=    -23.808012043081 LO=   -659.003309642853
 NL=     17.344772387208 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000499405017
 PHYSICALLY CORRECT ENERGY =     -78.585161432070
 ! edeltb =  -0.567799D-07 hr (=  -0.283899D-08 hr/atom ) ( iter =     102 )
 ---- iteration(total, ionic, elelctronic) =      103       4      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.2148077D-06
 !cdelt delta_charge(    103) =       0.66632137D-08
 TOTAL ENERGY FOR   103 -TH ITER=    -78.585411144979  edel =  -0.104006D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.993424818662 HA=    315.773696607960 XC=    -23.808000576246 LO=   -659.001622911409
 NL=     17.344770136434 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000499588834
 PHYSICALLY CORRECT ENERGY =     -78.585161350562
 ! edeltb =  -0.104006D-07 hr (=  -0.520028D-09 hr/atom ) ( iter =     103 )
 ---- iteration(total, ionic, elelctronic) =      104       4      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.2133516D-06
 !cdelt delta_charge(    104) =       0.50170771D-08
 TOTAL ENERGY FOR   104 -TH ITER=    -78.585411149379  edel =  -0.440028D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.993439793037 HA=    315.774113776781 XC=    -23.808006332333 LO=   -659.002053074816
 NL=     17.344773885237 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000499565740
 PHYSICALLY CORRECT ENERGY =     -78.585161366509
 ! edeltb =  -0.440028D-08 hr (=  -0.220014D-09 hr/atom ) ( iter =     104 )
 ---- iteration(total, ionic, elelctronic) =      105       4      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.2120354D-06
 !cdelt delta_charge(    105) =       0.12042517D-08
 TOTAL ENERGY FOR   105 -TH ITER=    -78.585411150892  edel =  -0.151289D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.993442494303 HA=    315.774045130532 XC=    -23.808006625281 LO=   -659.001981916881
 NL=     17.344768886273 EW=    241.112820368455 PC=      0.000000000000 EN=     -0.000499488292
 PHYSICALLY CORRECT ENERGY =     -78.585161406746
 ! edeltb =  -0.151289D-08 hr (=  -0.756444D-10 hr/atom ) ( iter =     105 )
 edeltb =  -0.1513D-08 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.116013775492D-01
 !D forcmx =   0.116013775492D-01
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =     4     105 )
 !forc    1    4.913588    5.442000   11.675334   -0.011124    0.000000   -0.003294
 !forc    2    9.143625    5.442000   10.789314   -0.009280    0.000000    0.000959
 !forc    3    3.830957    1.814000    9.130462    0.005904    0.000000    0.009340
 !forc    4   10.758923    1.814000    9.070724    0.009652    0.000000   -0.001794
 !forc    5    0.008324    1.814000    6.667125    0.005954    0.000000    0.002355
 !forc    6    7.234959    1.814000    6.283988   -0.004223    0.000000   -0.000893
 !forc    7   -0.001624    5.442000    3.984850   -0.000419    0.000000    0.003552
 !forc    8    7.265620    5.442000    3.775094    0.002044    0.000000   -0.003756
 !forc    9    3.606352    5.442000    1.307685   -0.005247    0.000000   -0.002240
 !forc   10   10.903986    5.442000    1.303942    0.005658    0.000000   -0.003697
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.1024701846
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.240444695682D+03
  ! iteration_ionic =            5
 << CPU Time Consumption -- TOP  10 Subroutines (  105) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52900 42.22     561       1
   2  16           evolve_WFs_in_subspace     0.20900 16.68       2       2
   3  12              energy_eigen_values     0.10430  8.32       2       3
   4  22                    m_CD_softpart     0.08650  6.90       1       4
   5  26                 Vnonlocal_W_RMMn     0.07560  6.03       6       5
   6  27         m_Force_term_drv_of_flmt     0.04570  3.65       1       6
   7   8               m_XC_cal_potential     0.04340  3.46       2       7
   8  10                    betar_dot_WFs     0.02940  2.35       4       8
   9  15                 m_ES_Vnonlocal_W     0.01540  1.23       2       9
  10   9            modified_gram_schmidt     0.00990  0.79       2      10
 Total cputime of (  105 )-th iteration       1.25300 /   141.267 (sec.)
 ---- iteration(total, ionic, elelctronic) =      106       5       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    106) =       0.42931137D-04
 TOTAL ENERGY FOR   106 -TH ITER=    -79.479658256975  edel =  -0.894247D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.108738342019 HA=    315.264058668786 XC=    -23.890160858997 LO=   -657.962519492609
 NL=     17.556068781359 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000539379220
 PHYSICALLY CORRECT ENERGY =     -79.479388567365
 ! edeltb =  -0.894247D+00 hr (=  -0.447124D-01 hr/atom ) ( iter =     106 )
 << CPU Time Consumption -- TOP  10 Subroutines (  106) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.70490 35.62     754       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58240 29.43       4       2
   3  18         decide_correction_vector     0.47000 23.75       4       3
   4  17  evolve_WFs_in_subspace_sr(davids    0.23160 11.70       2       4
   5  21  evolve_WFs_in_subspace (modified    0.23060 11.65       4       5
   6  16           evolve_WFs_in_subspace     0.20540 10.38       2       6
   7  22                    m_CD_softpart     0.08630  4.36       1       7
   8  15                 m_ES_Vnonlocal_W     0.06330  3.20       8       8
   9  10                    betar_dot_WFs     0.04420  2.23       6       9
  10   8               m_XC_cal_potential     0.04410  2.23       2      10
 Total cputime of (  106 )-th iteration       1.97920 /   143.246 (sec.)
 ---- iteration(total, ionic, elelctronic) =      107       5       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    107) =       0.28563696D-04
 TOTAL ENERGY FOR   107 -TH ITER=    -78.345178845756  edel =   0.113448D+01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.887490283634 HA=    309.755266779529 XC=    -23.785486360916 LO=   -651.990267975638
 NL=     17.343122745949 EW=    240.444695681686 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.345178845756
 ! edeltb =   0.113448D+01 hr (=   0.567240D-01 hr/atom ) ( iter =     107 )
 ---- iteration(total, ionic, elelctronic) =      108       5       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    108) =       0.18306090D-04
 TOTAL ENERGY FOR   108 -TH ITER=    -78.481342595019  edel =  -0.136164D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.896953668115 HA=    310.791465685689 XC=    -23.782894708094 LO=   -653.146788945581
 NL=     17.315226023167 EW=    240.444695681686 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.481342595019
 ! edeltb =  -0.136164D+00 hr (=  -0.680819D-02 hr/atom ) ( iter =     108 )
 ---- iteration(total, ionic, elelctronic) =      109       5       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    109) =       0.10448767D-04
 TOTAL ENERGY FOR   109 -TH ITER=    -78.561435030551  edel =  -0.800924D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.918043773340 HA=    312.365364383624 XC=    -23.785814488343 LO=   -654.815828462845
 NL=     17.312104081987 EW=    240.444695681686 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.561435030551
 ! edeltb =  -0.800924D-01 hr (=  -0.400462D-02 hr/atom ) ( iter =     109 )
 ---- iteration(total, ionic, elelctronic) =      110       5       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    110) =       0.47007037D-05
 TOTAL ENERGY FOR   110 -TH ITER=    -78.586661377817  edel =  -0.252263D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.934684916816 HA=    313.735723155769 XC=    -23.787863957234 LO=   -656.228587404756
 NL=     17.314968784933 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000282555031
 PHYSICALLY CORRECT ENERGY =     -78.586520100302
 ! edeltb =  -0.252263D-01 hr (=  -0.126132D-02 hr/atom ) ( iter =     110 )
 << CPU Time Consumption -- TOP  10 Subroutines (  110) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.74190 36.26     753       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58980 28.82       4       2
   3  18         decide_correction_vector     0.50730 24.79       4       3
   4  21  evolve_WFs_in_subspace (modified    0.25860 12.64       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22210 10.85       2       5
   6  16           evolve_WFs_in_subspace     0.20370  9.96       2       6
   7  22                    m_CD_softpart     0.10600  5.18       1       7
   8  15                 m_ES_Vnonlocal_W     0.06530  3.19       8       8
   9   8               m_XC_cal_potential     0.05090  2.49       2       9
  10  19                    betar_dot_Psi     0.03450  1.69       4      10
 Total cputime of (  110 )-th iteration       2.04620 /   151.165 (sec.)
 ---- iteration(total, ionic, elelctronic) =      111       5       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    111) =       0.22656727D-05
 TOTAL ENERGY FOR   111 -TH ITER=    -78.588050956134  edel =  -0.138958D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.945426719887 HA=    313.932328290559 XC=    -23.794664620159 LO=   -656.439440442347
 NL=     17.323622619207 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000019204968
 PHYSICALLY CORRECT ENERGY =     -78.588041353650
 ! edeltb =  -0.138958D-02 hr (=  -0.694789D-04 hr/atom ) ( iter =     111 )
 ---- iteration(total, ionic, elelctronic) =      112       5       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.1806667D-05
 !cdelt delta_charge(    112) =       0.13669806D-05
 TOTAL ENERGY FOR   112 -TH ITER=    -78.589899513377  edel =  -0.184856D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.947059447608 HA=    314.224843764547 XC=    -23.793955844667 LO=   -656.734761470361
 NL=     17.322328336905 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000109429096
 PHYSICALLY CORRECT ENERGY =     -78.589844798829
 ! edeltb =  -0.184856D-02 hr (=  -0.924279D-04 hr/atom ) ( iter =     112 )
 << CPU Time Consumption -- TOP  10 Subroutines (  112) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52790 44.47     561       1
   2  16           evolve_WFs_in_subspace     0.20760 17.49       2       2
   3  12              energy_eigen_values     0.10090  8.50       2       3
   4  22                    m_CD_softpart     0.08790  7.41       1       4
   5  26                 Vnonlocal_W_RMMn     0.07820  6.59       6       5
   6   8               m_XC_cal_potential     0.04130  3.48       2       6
   7  10                    betar_dot_WFs     0.02970  2.50       4       7
   8  15                 m_ES_Vnonlocal_W     0.01670  1.41       2       8
   9   9            modified_gram_schmidt     0.00940  0.79       2       9
  10  23                    m_CD_hardpart     0.00390  0.33       1      10
 Total cputime of (  112 )-th iteration       1.18700 /   154.407 (sec.)
 ---- iteration(total, ionic, elelctronic) =      113       5       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.1225971D-05
 !cdelt delta_charge(    113) =       0.90258215D-06
 TOTAL ENERGY FOR   113 -TH ITER=    -78.590383539970  edel =  -0.484027D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.948649540352 HA=    314.418885185920 XC=    -23.793505439506 LO=   -656.931052815970
 NL=     17.322179983222 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000235675674
 PHYSICALLY CORRECT ENERGY =     -78.590265702134
 ! edeltb =  -0.484027D-03 hr (=  -0.242013D-04 hr/atom ) ( iter =     113 )
 ---- iteration(total, ionic, elelctronic) =      114       5       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.6897168D-06
 !cdelt delta_charge(    114) =       0.84930185D-06
 TOTAL ENERGY FOR   114 -TH ITER=    -78.590723372068  edel =  -0.339832D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.952791846753 HA=    314.616523188273 XC=    -23.794956974180 LO=   -657.133230492063
 NL=     17.323685950900 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000232573437
 PHYSICALLY CORRECT ENERGY =     -78.590607085350
 ! edeltb =  -0.339832D-03 hr (=  -0.169916D-04 hr/atom ) ( iter =     114 )
 ---- iteration(total, ionic, elelctronic) =      115       5      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.9525170D-06
 !cdelt delta_charge(    115) =       0.10664707D-05
 TOTAL ENERGY FOR   115 -TH ITER=    -78.590923910284  edel =  -0.200538D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.962056265081 HA=    314.894710691297 XC=    -23.799407631705 LO=   -657.421507485103
 NL=     17.328611507441 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000082938981
 PHYSICALLY CORRECT ENERGY =     -78.590882440794
 ! edeltb =  -0.200538D-03 hr (=  -0.100269D-04 hr/atom ) ( iter =     115 )
 ---- iteration(total, ionic, elelctronic) =      116       5      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.5139345D-06
 !cdelt delta_charge(    116) =       0.83215736D-06
 TOTAL ENERGY FOR   116 -TH ITER=    -78.590986961140  edel =  -0.630509D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.963488869133 HA=    314.960819012529 XC=    -23.799879075482 LO=   -657.489039549918
 NL=     17.329021229532 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000093128621
 PHYSICALLY CORRECT ENERGY =     -78.590940396830
 ! edeltb =  -0.630509D-04 hr (=  -0.315254D-05 hr/atom ) ( iter =     116 )
 ---- iteration(total, ionic, elelctronic) =      117       5      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.3805821D-06
 !cdelt delta_charge(    117) =       0.29323291D-06
 TOTAL ENERGY FOR   117 -TH ITER=    -78.591053389282  edel =  -0.664281D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.961263747723 HA=    314.884881196826 XC=    -23.798710616762 LO=   -657.411181206971
 NL=     17.328148138486 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000150330270
 PHYSICALLY CORRECT ENERGY =     -78.590978224147
 ! edeltb =  -0.664281D-04 hr (=  -0.332141D-05 hr/atom ) ( iter =     117 )
 ---- iteration(total, ionic, elelctronic) =      118       5      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.3048601D-06
 !cdelt delta_charge(    118) =       0.24542602D-06
 TOTAL ENERGY FOR   118 -TH ITER=    -78.591072352684  edel =  -0.189634D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.961723700708 HA=    314.896374787841 XC=    -23.798655664882 LO=   -657.423457815168
 NL=     17.328430106408 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000183149278
 PHYSICALLY CORRECT ENERGY =     -78.590980778045
 ! edeltb =  -0.189634D-04 hr (=  -0.948170D-06 hr/atom ) ( iter =     118 )
 ---- iteration(total, ionic, elelctronic) =      119       5      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.2875248D-06
 !cdelt delta_charge(    119) =       0.26476426D-06
 TOTAL ENERGY FOR   119 -TH ITER=    -78.591103270300  edel =  -0.309176D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.965448940761 HA=    314.983134417537 XC=    -23.800234165360 LO=   -657.513646179931
 NL=     17.329640367171 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000142332164
 PHYSICALLY CORRECT ENERGY =     -78.591032104217
 ! edeltb =  -0.309176D-04 hr (=  -0.154588D-05 hr/atom ) ( iter =     119 )
 ---- iteration(total, ionic, elelctronic) =      120       5      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.2301808D-06
 !cdelt delta_charge(    120) =       0.20962180D-06
 TOTAL ENERGY FOR   120 -TH ITER=    -78.591108624608  edel =  -0.535431D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.966284682441 HA=    314.990803561148 XC=    -23.800577952989 LO=   -657.522423745425
 NL=     17.330261353138 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000152204608
 PHYSICALLY CORRECT ENERGY =     -78.591032522304
 ! edeltb =  -0.535431D-05 hr (=  -0.267715D-06 hr/atom ) ( iter =     120 )
 ---- iteration(total, ionic, elelctronic) =      121       5      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.2280889D-06
 !cdelt delta_charge(    121) =       0.20598727D-06
 TOTAL ENERGY FOR   121 -TH ITER=    -78.591118405875  edel =  -0.978127D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.966316541877 HA=    315.028766636726 XC=    -23.800466946380 LO=   -657.560587133544
 NL=     17.330338348584 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000181534825
 PHYSICALLY CORRECT ENERGY =     -78.591027638463
 ! edeltb =  -0.978127D-05 hr (=  -0.489063D-06 hr/atom ) ( iter =     121 )
 ---- iteration(total, ionic, elelctronic) =      122       5      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.2077709D-06
 !cdelt delta_charge(    122) =       0.14076615D-06
 TOTAL ENERGY FOR   122 -TH ITER=    -78.591121514568  edel =  -0.310869D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.967920682368 HA=    315.079821210660 XC=    -23.801083814507 LO=   -657.613244730249
 NL=     17.330949397973 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000179942499
 PHYSICALLY CORRECT ENERGY =     -78.591031543318
 ! edeltb =  -0.310869D-05 hr (=  -0.155435D-06 hr/atom ) ( iter =     122 )
 ---- iteration(total, ionic, elelctronic) =      123       5      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.2035135D-06
 !cdelt delta_charge(    123) =       0.13826844D-06
 TOTAL ENERGY FOR   123 -TH ITER=    -78.591119876187  edel =   0.163838D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.968031474950 HA=    315.047643847409 XC=    -23.801252581123 LO=   -657.581105351421
 NL=     17.331030396426 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000163344114
 PHYSICALLY CORRECT ENERGY =     -78.591038204129
 ! edeltb =   0.163838D-05 hr (=   0.819191D-07 hr/atom ) ( iter =     123 )
 ---- iteration(total, ionic, elelctronic) =      124       5      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.1806049D-06
 !cdelt delta_charge(    124) =       0.63150127D-07
 TOTAL ENERGY FOR   124 -TH ITER=    -78.591124298396  edel =  -0.442221D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.968706930376 HA=    315.079046140111 XC=    -23.801470538212 LO=   -657.613221815504
 NL=     17.331289794701 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000170491553
 PHYSICALLY CORRECT ENERGY =     -78.591039052620
 ! edeltb =  -0.442221D-05 hr (=  -0.221110D-06 hr/atom ) ( iter =     124 )
 ---- iteration(total, ionic, elelctronic) =      125       5      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.1708548D-06
 !cdelt delta_charge(    125) =       0.34907605D-07
 TOTAL ENERGY FOR   125 -TH ITER=    -78.591124849218  edel =  -0.550821D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.968599882889 HA=    315.083206489001 XC=    -23.801380790211 LO=   -657.617212277294
 NL=     17.331141536512 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000175371801
 PHYSICALLY CORRECT ENERGY =     -78.591037163317
 ! edeltb =  -0.550821D-06 hr (=  -0.275411D-07 hr/atom ) ( iter =     125 )
 ---- iteration(total, ionic, elelctronic) =      126       5      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.1604684D-06
 !cdelt delta_charge(    126) =       0.21004355D-07
 TOTAL ENERGY FOR   126 -TH ITER=    -78.591125031454  edel =  -0.182236D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.968770225558 HA=    315.083189263793 XC=    -23.801462399144 LO=   -657.617395157679
 NL=     17.331251844395 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000174490063
 PHYSICALLY CORRECT ENERGY =     -78.591037786423
 ! edeltb =  -0.182236D-06 hr (=  -0.911182D-08 hr/atom ) ( iter =     126 )
 ---- iteration(total, ionic, elelctronic) =      127       5      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.1531587D-06
 !cdelt delta_charge(    127) =       0.12277763D-07
 TOTAL ENERGY FOR   127 -TH ITER=    -78.591125135559  edel =  -0.104105D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.968624976508 HA=    315.078437253951 XC=    -23.801391900627 LO=   -657.612504674312
 NL=     17.331190531469 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000177004234
 PHYSICALLY CORRECT ENERGY =     -78.591036633442
 ! edeltb =  -0.104105D-06 hr (=  -0.520524D-08 hr/atom ) ( iter =     127 )
 ---- iteration(total, ionic, elelctronic) =      128       5      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.1466126D-06
 !cdelt delta_charge(    128) =       0.55084125D-08
 TOTAL ENERGY FOR   128 -TH ITER=    -78.591125192315  edel =  -0.567562D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.968707593823 HA=    315.079051179594 XC=    -23.801431106701 LO=   -657.613204011342
 NL=     17.331231365814 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000175895189
 PHYSICALLY CORRECT ENERGY =     -78.591037244720
 ! edeltb =  -0.567562D-07 hr (=  -0.283781D-08 hr/atom ) ( iter =     128 )
 ---- iteration(total, ionic, elelctronic) =      129       5      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.1405218D-06
 !cdelt delta_charge(    129) =       0.46476916D-08
 TOTAL ENERGY FOR   129 -TH ITER=    -78.591125208469  edel =  -0.161539D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.968684472360 HA=    315.077292613951 XC=    -23.801423311282 LO=   -657.611410525312
 NL=     17.331211346963 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000175486835
 PHYSICALLY CORRECT ENERGY =     -78.591037465052
 ! edeltb =  -0.161539D-07 hr (=  -0.807695D-09 hr/atom ) ( iter =     129 )
 ---- iteration(total, ionic, elelctronic) =      130       5      25 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     25 -th iter (electronic)) =       0.1347891D-06
 !cdelt delta_charge(    130) =       0.28297613D-08
 TOTAL ENERGY FOR   130 -TH ITER=    -78.591125227558  edel =  -0.190891D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.968668855949 HA=    315.077000987997 XC=    -23.801415353676 LO=   -657.611105427605
 NL=     17.331205950767 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000175922675
 PHYSICALLY CORRECT ENERGY =     -78.591037266220
 ! edeltb =  -0.190891D-07 hr (=  -0.954456D-09 hr/atom ) ( iter =     130 )
 ---- iteration(total, ionic, elelctronic) =      131       5      26 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     26 -th iter (electronic)) =       0.1293809D-06
 !cdelt delta_charge(    131) =       0.95186667D-09
 TOTAL ENERGY FOR   131 -TH ITER=    -78.591125231952  edel =  -0.439397D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.968662302626 HA=    315.077264440498 XC=    -23.801412121383 LO=   -657.611358542159
 NL=     17.331198906752 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000175899972
 PHYSICALLY CORRECT ENERGY =     -78.591037281966
 ! edeltb =  -0.439397D-08 hr (=  -0.219698D-09 hr/atom ) ( iter =     131 )
 ---- iteration(total, ionic, elelctronic) =      132       5      27 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     27 -th iter (electronic)) =       0.1241942D-06
 !cdelt delta_charge(    132) =       0.77894036D-09
 TOTAL ENERGY FOR   132 -TH ITER=    -78.591125250004  edel =  -0.180522D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.968669068496 HA=    315.077561426184 XC=    -23.801415137539 LO=   -657.611664305539
 NL=     17.331203871587 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000175854879
 PHYSICALLY CORRECT ENERGY =     -78.591037322564
 ! edeltb =  -0.180522D-07 hr (=  -0.902612D-09 hr/atom ) ( iter =     132 )
 ---- iteration(total, ionic, elelctronic) =      133       5      28 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     28 -th iter (electronic)) =       0.1192211D-06
 !cdelt delta_charge(    133) =       0.48628612D-09
 TOTAL ENERGY FOR   133 -TH ITER=    -78.591125250733  edel =  -0.729273D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.968663014205 HA=    315.077357723939 XC=    -23.801412758276 LO=   -657.611455562478
 NL=     17.331202495137 EW=    240.444695681686 PC=      0.000000000000 EN=     -0.000175844946
 PHYSICALLY CORRECT ENERGY =     -78.591037328260
 ! edeltb =  -0.729273D-09 hr (=  -0.364636D-10 hr/atom ) ( iter =     133 )
 edeltb =  -0.7293D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.945098367775D-02
 !D forcmx =   0.945098367775D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =     5     133 )
 !forc    1    4.815513    5.442000   11.645645   -0.003807    0.000000    0.008429
 !forc    2    9.061898    5.442000   10.798361   -0.004685    0.000000   -0.006787
 !forc    3    3.883117    1.814000    9.213253    0.001096    0.000000   -0.003312
 !forc    4   10.844882    1.814000    9.054433   -0.006784    0.000000    0.005141
 !forc    5    0.060185    1.814000    6.687794    0.009220    0.000000    0.002076
 !forc    6    7.197458    1.814000    6.276086    0.001564    0.000000   -0.000966
 !forc    7   -0.005364    5.442000    4.016099    0.000636    0.000000    0.002413
 !forc    8    7.283717    5.442000    3.742302   -0.000105    0.000000   -0.004741
 !forc    9    3.560034    5.442000    1.287562   -0.001212    0.000000    0.003604
 !forc   10   10.953812    5.442000    1.271051    0.002656    0.000000    0.002403
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0167252593
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.240305318699D+03
  ! iteration_ionic =            6
 << CPU Time Consumption -- TOP  10 Subroutines (  133) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52720 42.00     561       1
   2  16           evolve_WFs_in_subspace     0.21110 16.82       2       2
   3  12              energy_eigen_values     0.10010  7.98       2       3
   4  22                    m_CD_softpart     0.08630  6.88       1       4
   5  26                 Vnonlocal_W_RMMn     0.07710  6.14       6       5
   6  27         m_Force_term_drv_of_flmt     0.04690  3.74       1       6
   7   8               m_XC_cal_potential     0.04660  3.71       2       7
   8  10                    betar_dot_WFs     0.03030  2.41       4       8
   9  15                 m_ES_Vnonlocal_W     0.01560  1.24       2       9
  10   9            modified_gram_schmidt     0.00970  0.77       2      10
 Total cputime of (  133 )-th iteration       1.25510 /   179.391 (sec.)
 ---- iteration(total, ionic, elelctronic) =      134       6       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    134) =       0.82276407D-05
 TOTAL ENERGY FOR   134 -TH ITER=    -78.730809517570  edel =  -0.139684D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.804698724523 HA=    314.913100778216 XC=    -23.791753329256 LO=   -657.280816268004
 NL=     17.319225208708 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000583330331
 PHYSICALLY CORRECT ENERGY =     -78.730517852404
 ! edeltb =  -0.139684D+00 hr (=  -0.698421D-02 hr/atom ) ( iter =     134 )
 << CPU Time Consumption -- TOP  10 Subroutines (  134) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.73530 35.96     753       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59980 29.34       4       2
   3  18         decide_correction_vector     0.48700 23.82       4       3
   4  21  evolve_WFs_in_subspace (modified    0.23870 11.67       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.23790 11.64       2       5
   6  16           evolve_WFs_in_subspace     0.21800 10.66       2       6
   7  22                    m_CD_softpart     0.09020  4.41       1       7
   8  15                 m_ES_Vnonlocal_W     0.06330  3.10       8       8
   9  10                    betar_dot_WFs     0.04500  2.20       6       9
  10   8               m_XC_cal_potential     0.04330  2.12       2      10
 Total cputime of (  134 )-th iteration       2.04460 /   181.436 (sec.)
 ---- iteration(total, ionic, elelctronic) =      135       6       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    135) =       0.69592621D-05
 TOTAL ENERGY FOR   135 -TH ITER=    -78.577927708423  edel =   0.152882D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.952876146505 HA=    313.736576621561 XC=    -23.800908269815 LO=   -656.105076946628
 NL=     17.333286041380 EW=    240.305318698573 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.577927708423
 ! edeltb =   0.152882D+00 hr (=   0.764409D-02 hr/atom ) ( iter =     135 )
 ---- iteration(total, ionic, elelctronic) =      136       6       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    136) =       0.31014093D-05
 TOTAL ENERGY FOR   136 -TH ITER=    -78.588793095245  edel =  -0.108654D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.955301565333 HA=    314.183608027430 XC=    -23.798781267301 LO=   -656.562520518329
 NL=     17.328280400147 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000000001098
 PHYSICALLY CORRECT ENERGY =     -78.588793094696
 ! edeltb =  -0.108654D-01 hr (=  -0.543269D-03 hr/atom ) ( iter =     136 )
 << CPU Time Consumption -- TOP  10 Subroutines (  136) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.75340 36.59     753       1
   2  20    prepare_Hloc_phi (mddavidson)     0.61920 30.07       4       2
   3  18         decide_correction_vector     0.50010 24.29       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24820 12.05       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.23710 11.52       2       5
   6  16           evolve_WFs_in_subspace     0.20790 10.10       2       6
   7  22                    m_CD_softpart     0.09530  4.63       1       7
   8  15                 m_ES_Vnonlocal_W     0.06400  3.11       8       8
   9   8               m_XC_cal_potential     0.04500  2.19       2       9
  10  19                    betar_dot_Psi     0.03240  1.57       4      10
 Total cputime of (  136 )-th iteration       2.05890 /   185.494 (sec.)
 ---- iteration(total, ionic, elelctronic) =      137       6       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.9934997D-06
 !cdelt delta_charge(    137) =       0.17071591D-05
 TOTAL ENERGY FOR   137 -TH ITER=    -78.591135729928  edel =  -0.234263D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.956805010186 HA=    314.453601931917 XC=    -23.798042365601 LO=   -656.835215411206
 NL=     17.326432482140 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000036075938
 PHYSICALLY CORRECT ENERGY =     -78.591117691959
 ! edeltb =  -0.234263D-02 hr (=  -0.117132D-03 hr/atom ) ( iter =     137 )
 << CPU Time Consumption -- TOP  10 Subroutines (  137) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53960 45.06     561       1
   2  16           evolve_WFs_in_subspace     0.20620 17.22       2       2
   3  12              energy_eigen_values     0.11150  9.31       2       3
   4  22                    m_CD_softpart     0.09050  7.56       1       4
   5  26                 Vnonlocal_W_RMMn     0.08030  6.71       6       5
   6   8               m_XC_cal_potential     0.04290  3.58       2       6
   7  10                    betar_dot_WFs     0.03030  2.53       4       7
   8  15                 m_ES_Vnonlocal_W     0.01520  1.27       2       8
   9   9            modified_gram_schmidt     0.01160  0.97       2       9
  10  23                    m_CD_hardpart     0.00320  0.27       1      10
 Total cputime of (  137 )-th iteration       1.19760 /   186.691 (sec.)
 ---- iteration(total, ionic, elelctronic) =      138       6       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.6548644D-06
 !cdelt delta_charge(    138) =       0.79096656D-06
 TOTAL ENERGY FOR   138 -TH ITER=    -78.591701170817  edel =  -0.565441D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.956558318998 HA=    314.609159828984 XC=    -23.797350323267 LO=   -656.991444272548
 NL=     17.326153062771 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000096484328
 PHYSICALLY CORRECT ENERGY =     -78.591652928653
 ! edeltb =  -0.565441D-03 hr (=  -0.282720D-04 hr/atom ) ( iter =     138 )
 ---- iteration(total, ionic, elelctronic) =      139       6       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.4128883D-06
 !cdelt delta_charge(    139) =       0.30212642D-06
 TOTAL ENERGY FOR   139 -TH ITER=    -78.591830778661  edel =  -0.129608D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.958347292262 HA=    314.709838019422 XC=    -23.798174097325 LO=   -657.094777126920
 NL=     17.327705956817 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000089521489
 PHYSICALLY CORRECT ENERGY =     -78.591786017916
 ! edeltb =  -0.129608D-03 hr (=  -0.648039D-05 hr/atom ) ( iter =     139 )
 ---- iteration(total, ionic, elelctronic) =      140       6       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.1945544D-06
 !cdelt delta_charge(    140) =       0.21034559D-06
 TOTAL ENERGY FOR   140 -TH ITER=    -78.591866320358  edel =  -0.355417D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.958791627951 HA=    314.756791823714 XC=    -23.798223654341 LO=   -657.142003319341
 NL=     17.327558669386 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000100166300
 PHYSICALLY CORRECT ENERGY =     -78.591816237208
 ! edeltb =  -0.355417D-04 hr (=  -0.177708D-05 hr/atom ) ( iter =     140 )
 ---- iteration(total, ionic, elelctronic) =      141       6       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.1410961D-06
 !cdelt delta_charge(    141) =       0.12458128D-06
 TOTAL ENERGY FOR   141 -TH ITER=    -78.591895648579  edel =  -0.293282D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.960336436039 HA=    314.819929743813 XC=    -23.798834284273 LO=   -657.206799352506
 NL=     17.328248461910 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000095352135
 PHYSICALLY CORRECT ENERGY =     -78.591847972511
 ! edeltb =  -0.293282D-04 hr (=  -0.146641D-05 hr/atom ) ( iter =     141 )
 ---- iteration(total, ionic, elelctronic) =      142       6       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.1060262D-06
 !cdelt delta_charge(    142) =       0.82069477D-07
 TOTAL ENERGY FOR   142 -TH ITER=    -78.591908174341  edel =  -0.125258D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.960962667451 HA=    314.860148899256 XC=    -23.799061056617 LO=   -657.247720939651
 NL=     17.328540145425 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000096588780
 PHYSICALLY CORRECT ENERGY =     -78.591859879951
 ! edeltb =  -0.125258D-04 hr (=  -0.626288D-06 hr/atom ) ( iter =     142 )
 ---- iteration(total, ionic, elelctronic) =      143       6      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.8943839D-07
 !cdelt delta_charge(    143) =       0.63859793D-07
 TOTAL ENERGY FOR   143 -TH ITER=    -78.591913624430  edel =  -0.545009D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.961731716398 HA=    314.890889668508 XC=    -23.799353199704 LO=   -657.279342242347
 NL=     17.328936975067 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000095240926
 PHYSICALLY CORRECT ENERGY =     -78.591866003967
 ! edeltb =  -0.545009D-05 hr (=  -0.272504D-06 hr/atom ) ( iter =     143 )
 << CPU Time Consumption -- TOP  10 Subroutines (  143) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.59080 46.31     561       1
   2  16           evolve_WFs_in_subspace     0.20430 16.01       2       2
   3  12              energy_eigen_values     0.10360  8.12       2       3
   4  22                    m_CD_softpart     0.09360  7.34       1       4
   5  26                 Vnonlocal_W_RMMn     0.08100  6.35       6       5
   6   8               m_XC_cal_potential     0.05050  3.96       2       6
   7  10                    betar_dot_WFs     0.03030  2.37       4       7
   8  15                 m_ES_Vnonlocal_W     0.01520  1.19       2       8
   9   9            modified_gram_schmidt     0.01130  0.89       2       9
  10  23                    m_CD_hardpart     0.00320  0.25       1      10
 Total cputime of (  143 )-th iteration       1.27580 /   193.930 (sec.)
 ---- iteration(total, ionic, elelctronic) =      144       6      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.7572823D-07
 !cdelt delta_charge(    144) =       0.62728049D-07
 TOTAL ENERGY FOR   144 -TH ITER=    -78.591915701568  edel =  -0.207714D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.962236825316 HA=    314.903084547180 XC=    -23.799539084362 LO=   -657.292048719469
 NL=     17.329126178949 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000094147755
 PHYSICALLY CORRECT ENERGY =     -78.591868627690
 ! edeltb =  -0.207714D-05 hr (=  -0.103857D-06 hr/atom ) ( iter =     144 )
 ---- iteration(total, ionic, elelctronic) =      145       6      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.6929022D-07
 !cdelt delta_charge(    145) =       0.49562321D-07
 TOTAL ENERGY FOR   145 -TH ITER=    -78.591915974929  edel =  -0.273362D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.962705184643 HA=    314.897929807886 XC=    -23.799734659717 LO=   -657.287495622857
 NL=     17.329454133886 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000093517343
 PHYSICALLY CORRECT ENERGY =     -78.591869216258
 ! edeltb =  -0.273362D-06 hr (=  -0.136681D-07 hr/atom ) ( iter =     145 )
 << CPU Time Consumption -- TOP  10 Subroutines (  145) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53540 45.17     561       1
   2  16           evolve_WFs_in_subspace     0.20000 16.87       2       2
   3  12              energy_eigen_values     0.10060  8.49       2       3
   4  22                    m_CD_softpart     0.08790  7.42       1       4
   5  26                 Vnonlocal_W_RMMn     0.07600  6.41       6       5
   6   8               m_XC_cal_potential     0.04150  3.50       2       6
   7  10                    betar_dot_WFs     0.02840  2.40       4       7
   8  15                 m_ES_Vnonlocal_W     0.01620  1.37       2       8
   9   9            modified_gram_schmidt     0.00940  0.79       2       9
  10  25                   m_CD_mix_pulay     0.00350  0.30       1      10
 Total cputime of (  145 )-th iteration       1.18530 /   196.357 (sec.)
 ---- iteration(total, ionic, elelctronic) =      146       6      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.6002684D-07
 !cdelt delta_charge(    146) =       0.45304246D-07
 TOTAL ENERGY FOR   146 -TH ITER=    -78.591917018700  edel =  -0.104377D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.962915250934 HA=    314.906566603522 XC=    -23.799795441784 LO=   -657.296357779377
 NL=     17.329530652946 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000095003514
 PHYSICALLY CORRECT ENERGY =     -78.591869516943
 ! edeltb =  -0.104377D-05 hr (=  -0.521885D-07 hr/atom ) ( iter =     146 )
 ---- iteration(total, ionic, elelctronic) =      147       6      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.5871765D-07
 !cdelt delta_charge(    147) =       0.36275677D-07
 TOTAL ENERGY FOR   147 -TH ITER=    -78.591917903444  edel =  -0.884744D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.963135885681 HA=    314.914651116893 XC=    -23.799875235391 LO=   -657.304636650944
 NL=     17.329584499842 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000096218098
 PHYSICALLY CORRECT ENERGY =     -78.591869794395
 ! edeltb =  -0.884744D-06 hr (=  -0.442372D-07 hr/atom ) ( iter =     147 )
 ---- iteration(total, ionic, elelctronic) =      148       6      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.5378746D-07
 !cdelt delta_charge(    148) =       0.33820528D-07
 TOTAL ENERGY FOR   148 -TH ITER=    -78.591918448754  edel =  -0.545310D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.963480086031 HA=    314.923363480073 XC=    -23.800010245707 LO=   -657.313705106882
 NL=     17.329730598918 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000095959760
 PHYSICALLY CORRECT ENERGY =     -78.591870468874
 ! edeltb =  -0.545310D-06 hr (=  -0.272655D-07 hr/atom ) ( iter =     148 )
 ---- iteration(total, ionic, elelctronic) =      149       6      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.5101215D-07
 !cdelt delta_charge(    149) =       0.22210954D-07
 TOTAL ENERGY FOR   149 -TH ITER=    -78.591918640437  edel =  -0.191683D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.963628627978 HA=    314.927046680750 XC=    -23.800081606318 LO=   -657.317539904999
 NL=     17.329804279553 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000095415974
 PHYSICALLY CORRECT ENERGY =     -78.591870932449
 ! edeltb =  -0.191683D-06 hr (=  -0.958414D-08 hr/atom ) ( iter =     149 )
 ---- iteration(total, ionic, elelctronic) =      150       6      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.4711466D-07
 !cdelt delta_charge(    150) =       0.17594471D-07
 TOTAL ENERGY FOR   150 -TH ITER=    -78.591918761010  edel =  -0.120573D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.963791058616 HA=    314.934949976074 XC=    -23.800134132350 LO=   -657.325618551839
 NL=     17.329870687813 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000096497896
 PHYSICALLY CORRECT ENERGY =     -78.591870512061
 ! edeltb =  -0.120573D-06 hr (=  -0.602865D-08 hr/atom ) ( iter =     150 )
 ---- iteration(total, ionic, elelctronic) =      151       6      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.4468623D-07
 !cdelt delta_charge(    151) =       0.93835172D-08
 TOTAL ENERGY FOR   151 -TH ITER=    -78.591918759748  edel =   0.126154D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.963775276890 HA=    314.935406023970 XC=    -23.800123865138 LO=   -657.326041973695
 NL=     17.329843831576 EW=    240.305318698573 PC=      0.000000000000 EN=     -0.000096751925
 PHYSICALLY CORRECT ENERGY =     -78.591870383785
 ! edeltb =   0.126154D-08 hr (=   0.630770D-10 hr/atom ) ( iter =     151 )
 edeltb =   0.1262D-08 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.999303394502D-02
 !D forcmx =   0.999303394502D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =     6     151 )
 !forc    1    4.799454    5.442000   11.650320   -0.002967    0.000000    0.009542
 !forc    2    9.046998    5.442000   10.792840   -0.004834    0.000000   -0.007099
 !forc    3    3.890774    1.814000    9.220317    0.001020    0.000000   -0.004121
 !forc    4   10.849050    1.814000    9.057436   -0.006907    0.000000    0.004957
 !forc    5    0.075711    1.814000    6.692438    0.007973    0.000000    0.002319
 !forc    6    7.194261    1.814000    6.274071    0.002007    0.000000   -0.001409
 !forc    7   -0.005192    5.442000    4.022428    0.000877    0.000000    0.002440
 !forc    8    7.285898    5.442000    3.733560   -0.000191    0.000000   -0.004248
 !forc    9    3.553012    5.442000    1.288558   -0.000903    0.000000    0.003557
 !forc   10   10.962678    5.442000    1.269281    0.002249    0.000000    0.002533
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.1990025912
the estimated force seems to be very large;  update will be done by the steepest-descent method
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.240248424751D+03
  ! iteration_ionic =            7
 << CPU Time Consumption -- TOP  10 Subroutines (  151) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53740 42.72     561       1
   2  16           evolve_WFs_in_subspace     0.21080 16.76       2       2
   3  12              energy_eigen_values     0.10240  8.14       2       3
   4  22                    m_CD_softpart     0.08250  6.56       1       4
   5  26                 Vnonlocal_W_RMMn     0.07610  6.05       6       5
   6  27         m_Force_term_drv_of_flmt     0.04380  3.48       1       6
   7   8               m_XC_cal_potential     0.04290  3.41       2       7
   8  10                    betar_dot_WFs     0.02920  2.32       4       8
   9  15                 m_ES_Vnonlocal_W     0.01530  1.22       2       9
  10   9            modified_gram_schmidt     0.00940  0.75       2      10
 Total cputime of (  151 )-th iteration       1.25790 /   203.507 (sec.)
 ---- iteration(total, ionic, elelctronic) =      152       7       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    152) =       0.46733129D-05
 TOTAL ENERGY FOR   152 -TH ITER=    -78.648162313698  edel =  -0.562436D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.895000264574 HA=    314.916388493458 XC=    -23.793447583760 LO=   -657.233195089162
 NL=     17.319074492276 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000407642354
 PHYSICALLY CORRECT ENERGY =     -78.647958492521
 ! edeltb =  -0.562436D-01 hr (=  -0.281218D-02 hr/atom ) ( iter =     152 )
 << CPU Time Consumption -- TOP  10 Subroutines (  152) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.70610 36.19     753       1
   2  20    prepare_Hloc_phi (mddavidson)     0.57200 29.31       4       2
   3  18         decide_correction_vector     0.47500 24.34       4       3
   4  21  evolve_WFs_in_subspace (modified    0.22690 11.63       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22360 11.46       2       5
   6  16           evolve_WFs_in_subspace     0.20080 10.29       2       6
   7  22                    m_CD_softpart     0.08430  4.32       1       7
   8  15                 m_ES_Vnonlocal_W     0.06180  3.17       8       8
   9   8               m_XC_cal_potential     0.04350  2.23       2       9
  10  10                    betar_dot_WFs     0.04240  2.17       6      10
 Total cputime of (  152 )-th iteration       1.95130 /   205.458 (sec.)
 ---- iteration(total, ionic, elelctronic) =      153       7       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    153) =       0.37778465D-05
 TOTAL ENERGY FOR   153 -TH ITER=    -78.590267457498  edel =   0.578949D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.961394562433 HA=    314.478980406821 XC=    -23.802078564477 LO=   -656.811068671276
 NL=     17.334080057731 EW=    240.248424751270 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.590267457498
 ! edeltb =   0.578949D-01 hr (=   0.289474D-02 hr/atom ) ( iter =     153 )
 ---- iteration(total, ionic, elelctronic) =      154       7       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    154) =       0.18336125D-05
 TOTAL ENERGY FOR   154 -TH ITER=    -78.592097400958  edel =  -0.182994D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.961759516239 HA=    314.638397099380 XC=    -23.800698209681 LO=   -656.971003130757
 NL=     17.331028190747 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000005618157
 PHYSICALLY CORRECT ENERGY =     -78.592094591880
 ! edeltb =  -0.182994D-02 hr (=  -0.914972D-04 hr/atom ) ( iter =     154 )
 ---- iteration(total, ionic, elelctronic) =      155       7       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.2781279D-06
 !cdelt delta_charge(    155) =       0.96064196D-06
 TOTAL ENERGY FOR   155 -TH ITER=    -78.592487787057  edel =  -0.390386D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.961194005045 HA=    314.716822762564 XC=    -23.799871653421 LO=   -657.048648660366
 NL=     17.329624965887 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000033958037
 PHYSICALLY CORRECT ENERGY =     -78.592470808039
 ! edeltb =  -0.390386D-03 hr (=  -0.195193D-04 hr/atom ) ( iter =     155 )
 << CPU Time Consumption -- TOP  10 Subroutines (  155) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53300 45.31     561       1
   2  16           evolve_WFs_in_subspace     0.20470 17.40       2       2
   3  12              energy_eigen_values     0.09870  8.39       2       3
   4  22                    m_CD_softpart     0.08600  7.31       1       4
   5  26                 Vnonlocal_W_RMMn     0.07680  6.53       6       5
   6   8               m_XC_cal_potential     0.04200  3.57       2       6
   7  10                    betar_dot_WFs     0.02930  2.49       4       7
   8  15                 m_ES_Vnonlocal_W     0.01530  1.30       2       8
   9   9            modified_gram_schmidt     0.00930  0.79       2       9
  10  23                    m_CD_hardpart     0.00330  0.28       1      10
 Total cputime of (  155 )-th iteration       1.17640 /   210.527 (sec.)
 ---- iteration(total, ionic, elelctronic) =      156       7       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.2266444D-06
 !cdelt delta_charge(    156) =       0.28320596D-06
 TOTAL ENERGY FOR   156 -TH ITER=    -78.592614171319  edel =  -0.126384D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.959791959916 HA=    314.763757312586 XC=    -23.799008925800 LO=   -657.094222033666
 NL=     17.328707689416 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000064925042
 PHYSICALLY CORRECT ENERGY =     -78.592581708798
 ! edeltb =  -0.126384D-03 hr (=  -0.631921D-05 hr/atom ) ( iter =     156 )
 ---- iteration(total, ionic, elelctronic) =      157       7       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.1129854D-06
 !cdelt delta_charge(    157) =       0.15945320D-06
 TOTAL ENERGY FOR   157 -TH ITER=    -78.592633809879  edel =  -0.196386D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.959816352668 HA=    314.787985195174 XC=    -23.799035748327 LO=   -657.118655643789
 NL=     17.328894318396 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000063035270
 PHYSICALLY CORRECT ENERGY =     -78.592602292244
 ! edeltb =  -0.196386D-04 hr (=  -0.981928D-06 hr/atom ) ( iter =     157 )
 ---- iteration(total, ionic, elelctronic) =      158       7       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.4991390D-07
 !cdelt delta_charge(    158) =       0.82292852D-07
 TOTAL ENERGY FOR   158 -TH ITER=    -78.592638619559  edel =  -0.480968D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.960146367942 HA=    314.802603011445 XC=    -23.799160001434 LO=   -657.133500965373
 NL=     17.328909579657 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000061363065
 PHYSICALLY CORRECT ENERGY =     -78.592607938026
 ! edeltb =  -0.480968D-05 hr (=  -0.240484D-06 hr/atom ) ( iter =     158 )
 ---- iteration(total, ionic, elelctronic) =      159       7       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.3508141D-07
 !cdelt delta_charge(    159) =       0.70428236D-07
 TOTAL ENERGY FOR   159 -TH ITER=    -78.592642636232  edel =  -0.401667D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.960725313075 HA=    314.825604475960 XC=    -23.799389451920 LO=   -657.157113260993
 NL=     17.329165674806 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000060138430
 PHYSICALLY CORRECT ENERGY =     -78.592612567017
 ! edeltb =  -0.401667D-05 hr (=  -0.200834D-06 hr/atom ) ( iter =     159 )
 ---- iteration(total, ionic, elelctronic) =      160       7       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.2953774D-07
 !cdelt delta_charge(    160) =       0.54671309D-07
 TOTAL ENERGY FOR   160 -TH ITER=    -78.592645210836  edel =  -0.257460D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.960689513356 HA=    314.839942421782 XC=    -23.799345525511 LO=   -657.171431569776
 NL=     17.329140122953 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000064924910
 PHYSICALLY CORRECT ENERGY =     -78.592612748382
 ! edeltb =  -0.257460D-05 hr (=  -0.128730D-06 hr/atom ) ( iter =     160 )
 ---- iteration(total, ionic, elelctronic) =      161       7      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.2593246D-07
 !cdelt delta_charge(    161) =       0.43759039D-07
 TOTAL ENERGY FOR   161 -TH ITER=    -78.592646421946  edel =  -0.121111D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.961025760467 HA=    314.855909526848 XC=    -23.799476093792 LO=   -657.187807414485
 NL=     17.329342005494 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000064957749
 PHYSICALLY CORRECT ENERGY =     -78.592613943072
 ! edeltb =  -0.121111D-05 hr (=  -0.605555D-07 hr/atom ) ( iter =     161 )
 ---- iteration(total, ionic, elelctronic) =      162       7      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.2220562D-07
 !cdelt delta_charge(    162) =       0.40822245D-07
 TOTAL ENERGY FOR   162 -TH ITER=    -78.592646773341  edel =  -0.351395D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.961114472374 HA=    314.860784187367 XC=    -23.799507480443 LO=   -657.192762737779
 NL=     17.329364619280 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000064585410
 PHYSICALLY CORRECT ENERGY =     -78.592614480636
 ! edeltb =  -0.351395D-06 hr (=  -0.175698D-07 hr/atom ) ( iter =     162 )
 ---- iteration(total, ionic, elelctronic) =      163       7      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.2058666D-07
 !cdelt delta_charge(    163) =       0.22375134D-07
 TOTAL ENERGY FOR   163 -TH ITER=    -78.592646895519  edel =  -0.122177D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.961341746217 HA=    314.855484769044 XC=    -23.799609872815 LO=   -657.187724458353
 NL=     17.329498205194 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000062036076
 PHYSICALLY CORRECT ENERGY =     -78.592615877481
 ! edeltb =  -0.122177D-06 hr (=  -0.610886D-08 hr/atom ) ( iter =     163 )
 ---- iteration(total, ionic, elelctronic) =      164       7      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.1918726D-07
 !cdelt delta_charge(    164) =       0.44709091D-07
 TOTAL ENERGY FOR   164 -TH ITER=    -78.592646782873  edel =   0.112646D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.961687761640 HA=    314.856247297954 XC=    -23.799747726132 LO=   -657.188881882051
 NL=     17.329684100409 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000061085964
 PHYSICALLY CORRECT ENERGY =     -78.592616239891
 ! edeltb =   0.112646D-06 hr (=   0.563228D-08 hr/atom ) ( iter =     164 )
 ---- iteration(total, ionic, elelctronic) =      165       7      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.1749387D-07
 !cdelt delta_charge(    165) =       0.27316645D-07
 TOTAL ENERGY FOR   165 -TH ITER=    -78.592647496084  edel =  -0.713211D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.961787369615 HA=    314.863930966254 XC=    -23.799777384632 LO=   -657.196667255179
 NL=     17.329716334298 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000062277710
 PHYSICALLY CORRECT ENERGY =     -78.592616357229
 ! edeltb =  -0.713211D-06 hr (=  -0.356605D-07 hr/atom ) ( iter =     165 )
 ---- iteration(total, ionic, elelctronic) =      166       7      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.1722350D-07
 !cdelt delta_charge(    166) =       0.23682023D-07
 TOTAL ENERGY FOR   166 -TH ITER=    -78.592647910521  edel =  -0.414437D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.961866328230 HA=    314.872282195547 XC=    -23.799798174713 LO=   -657.205110395350
 NL=     17.329751282662 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000063898168
 PHYSICALLY CORRECT ENERGY =     -78.592615961437
 ! edeltb =  -0.414437D-06 hr (=  -0.207219D-07 hr/atom ) ( iter =     166 )
 ---- iteration(total, ionic, elelctronic) =      167       7      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.1672442D-07
 !cdelt delta_charge(    167) =       0.23857396D-07
 TOTAL ENERGY FOR   167 -TH ITER=    -78.592647962069  edel =  -0.515475D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.962001071618 HA=    314.871671138986 XC=    -23.799856373222 LO=   -657.204636867003
 NL=     17.329811253719 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000062937437
 PHYSICALLY CORRECT ENERGY =     -78.592616493350
 ! edeltb =  -0.515475D-07 hr (=  -0.257738D-08 hr/atom ) ( iter =     167 )
 ---- iteration(total, ionic, elelctronic) =      168       7      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.1492862D-07
 !cdelt delta_charge(    168) =       0.14762046D-07
 TOTAL ENERGY FOR   168 -TH ITER=    -78.592648072786  edel =  -0.110718D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.962088988188 HA=    314.876305630286 XC=    -23.799889201848 LO=   -657.209365048738
 NL=     17.329850205518 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000063397461
 PHYSICALLY CORRECT ENERGY =     -78.592616374056
 ! edeltb =  -0.110718D-06 hr (=  -0.553589D-08 hr/atom ) ( iter =     168 )
 << CPU Time Consumption -- TOP  10 Subroutines (  168) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54970 45.28     561       1
   2  16           evolve_WFs_in_subspace     0.21090 17.37       2       2
   3  12              energy_eigen_values     0.10940  9.01       2       3
   4  22                    m_CD_softpart     0.08440  6.95       1       4
   5  26                 Vnonlocal_W_RMMn     0.07960  6.56       6       5
   6   8               m_XC_cal_potential     0.04470  3.68       2       6
   7  10                    betar_dot_WFs     0.02870  2.36       4       7
   8  15                 m_ES_Vnonlocal_W     0.01520  1.25       2       8
   9   9            modified_gram_schmidt     0.01000  0.82       2       9
  10  25                   m_CD_mix_pulay     0.00890  0.73       1      10
 Total cputime of (  168 )-th iteration       1.21390 /   225.890 (sec.)
 ---- iteration(total, ionic, elelctronic) =      169       7      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.1440759D-07
 !cdelt delta_charge(    169) =       0.10106373D-07
 TOTAL ENERGY FOR   169 -TH ITER=    -78.592648075593  edel =  -0.280659D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.962089049364 HA=    314.879617938655 XC=    -23.799888584106 LO=   -657.212660426479
 NL=     17.329832749846 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000063554144
 PHYSICALLY CORRECT ENERGY =     -78.592616298521
 ! edeltb =  -0.280659D-08 hr (=  -0.140329D-09 hr/atom ) ( iter =     169 )
 ---- iteration(total, ionic, elelctronic) =      170       7      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.1345032D-07
 !cdelt delta_charge(    170) =       0.85234963D-08
 TOTAL ENERGY FOR   170 -TH ITER=    -78.592648084254  edel =  -0.866089D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.962131075103 HA=    314.880695950006 XC=    -23.799905322657 LO=   -657.213788028944
 NL=     17.329857135460 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000063644491
 PHYSICALLY CORRECT ENERGY =     -78.592616262008
 ! edeltb =  -0.866089D-08 hr (=  -0.433045D-09 hr/atom ) ( iter =     170 )
 ---- iteration(total, ionic, elelctronic) =      171       7      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.1274484D-07
 !cdelt delta_charge(    171) =       0.37551804D-08
 TOTAL ENERGY FOR   171 -TH ITER=    -78.592648101456  edel =  -0.172017D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.962112130875 HA=    314.878897390129 XC=    -23.799897323737 LO=   -657.211971140389
 NL=     17.329849731413 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000063641017
 PHYSICALLY CORRECT ENERGY =     -78.592616280947
 ! edeltb =  -0.172017D-07 hr (=  -0.860087D-09 hr/atom ) ( iter =     171 )
 ---- iteration(total, ionic, elelctronic) =      172       7      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.1211496D-07
 !cdelt delta_charge(    172) =       0.18724283D-08
 TOTAL ENERGY FOR   172 -TH ITER=    -78.592648098479  edel =   0.297689D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.962126765099 HA=    314.878905272902 XC=    -23.799903370580 LO=   -657.211995343681
 NL=     17.329857442730 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000063616219
 PHYSICALLY CORRECT ENERGY =     -78.592616290369
 ! edeltb =   0.297689D-08 hr (=   0.148844D-09 hr/atom ) ( iter =     172 )
 ---- iteration(total, ionic, elelctronic) =      173       7      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.1155634D-07
 !cdelt delta_charge(    173) =       0.79420700D-09
 TOTAL ENERGY FOR   173 -TH ITER=    -78.592648101098  edel =  -0.261919D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.962126924882 HA=    314.878387088917 XC=    -23.799903340931 LO=   -657.211476909787
 NL=     17.329856943489 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000063558939
 PHYSICALLY CORRECT ENERGY =     -78.592616321629
 ! edeltb =  -0.261919D-08 hr (=  -0.130959D-09 hr/atom ) ( iter =     173 )
 ---- iteration(total, ionic, elelctronic) =      174       7      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.1102992D-07
 !cdelt delta_charge(    174) =       0.78862446D-09
 TOTAL ENERGY FOR   174 -TH ITER=    -78.592648095064  edel =   0.603369D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.962128552637 HA=    314.878115870775 XC=    -23.799903933276 LO=   -657.211208062012
 NL=     17.329858298014 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000063572472
 PHYSICALLY CORRECT ENERGY =     -78.592616308828
 ! edeltb =   0.603369D-08 hr (=   0.301684D-09 hr/atom ) ( iter =     174 )
 ---- iteration(total, ionic, elelctronic) =      175       7      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.1054908D-07
 !cdelt delta_charge(    175) =       0.27886134D-09
 TOTAL ENERGY FOR   175 -TH ITER=    -78.592648095341  edel =  -0.276771D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.962123578992 HA=    314.878054525421 XC=    -23.799901960161 LO=   -657.211140895657
 NL=     17.329855493627 EW=    240.248424751270 PC=      0.000000000000 EN=     -0.000063588833
 PHYSICALLY CORRECT ENERGY =     -78.592616300924
 ! edeltb =  -0.276771D-09 hr (=  -0.138385D-10 hr/atom ) ( iter =     175 )
 edeltb =  -0.2768D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.940723531685D-02
 !D forcmx =   0.940723531685D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =     7     175 )
 !forc    1    4.796487    5.442000   11.659863   -0.003037    0.000000    0.008904
 !forc    2    9.042163    5.442000   10.785741   -0.005674    0.000000   -0.006508
 !forc    3    3.891794    1.814000    9.216196    0.001623    0.000000   -0.003111
 !forc    4   10.842143    1.814000    9.062393   -0.004962    0.000000    0.003893
 !forc    5    0.083683    1.814000    6.694757    0.006359    0.000000    0.002521
 !forc    6    7.196267    1.814000    6.272662    0.001756    0.000000   -0.001773
 !forc    7   -0.004315    5.442000    4.024867    0.000891    0.000000    0.002595
 !forc    8    7.285707    5.442000    3.729312    0.000081    0.000000   -0.003745
 !forc    9    3.552109    5.442000    1.292115   -0.001071    0.000000    0.002727
 !forc   10   10.964927    5.442000    1.271814    0.002209    0.000000    0.001891
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.2455690256
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.238219541724D+03
  ! iteration_ionic =            8
 << CPU Time Consumption -- TOP  10 Subroutines (  175) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52170 42.04     561       1
   2  16           evolve_WFs_in_subspace     0.21120 17.02       2       2
   3  12              energy_eigen_values     0.10070  8.11       2       3
   4  22                    m_CD_softpart     0.08540  6.88       1       4
   5  26                 Vnonlocal_W_RMMn     0.07410  5.97       6       5
   6  27         m_Force_term_drv_of_flmt     0.04790  3.86       1       6
   7   8               m_XC_cal_potential     0.04360  3.51       2       7
   8  10                    betar_dot_WFs     0.02870  2.31       4       8
   9  15                 m_ES_Vnonlocal_W     0.01490  1.20       2       9
  10   9            modified_gram_schmidt     0.01020  0.82       2      10
 Total cputime of (  175 )-th iteration       1.24110 /   234.198 (sec.)
 ---- iteration(total, ionic, elelctronic) =      176       8       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    176) =       0.11277589D-03
 TOTAL ENERGY FOR   176 -TH ITER=    -81.530560113401  edel =  -0.293791D+01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     27.099791621773 HA=    322.551470098843 XC=    -24.518961678770 LO=   -663.442172130052
 NL=     18.559770250573 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -81.530560113401
 ! edeltb =  -0.293791D+01 hr (=  -0.146896D+00 hr/atom ) ( iter =     176 )
 << CPU Time Consumption -- TOP  10 Subroutines (  176) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.69520 35.14     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.57180 28.90       4       2
   3  18         decide_correction_vector     0.49200 24.87       4       3
   4  21  evolve_WFs_in_subspace (modified    0.22790 11.52       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22480 11.36       2       5
   6  16           evolve_WFs_in_subspace     0.19920 10.07       2       6
   7  22                    m_CD_softpart     0.08440  4.27       1       7
   8  15                 m_ES_Vnonlocal_W     0.06110  3.09       8       8
   9  19                    betar_dot_Psi     0.05200  2.63       4       9
  10   8               m_XC_cal_potential     0.04860  2.46       2      10
 Total cputime of (  176 )-th iteration       1.97850 /   236.177 (sec.)
 ---- iteration(total, ionic, elelctronic) =      177       8       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    177) =       0.62100105D-04
 TOTAL ENERGY FOR   177 -TH ITER=    -77.757337627059  edel =   0.377322D+01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.692472861083 HA=    301.003662540251 XC=    -23.724868599132 LO=   -640.232057892957
 NL=     17.283911739465 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -77.757337627059
 ! edeltb =   0.377322D+01 hr (=   0.188661D+00 hr/atom ) ( iter =     177 )
 ---- iteration(total, ionic, elelctronic) =      178       8       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    178) =       0.42693871D-04
 TOTAL ENERGY FOR   178 -TH ITER=    -78.062289500766  edel =  -0.304952D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.714716035922 HA=    301.443820855318 XC=    -23.726209553716 LO=   -640.956395011863
 NL=     17.242236449342 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.062289500766
 ! edeltb =  -0.304952D+00 hr (=  -0.152476D-01 hr/atom ) ( iter =     178 )
 *** WARN CHG.DEN =  -0.8200753D-04 < 0.0 AT    16067 ***
 *** WARN CHG.DEN =  -0.8629766D-04 < 0.0 AT    16068 ***
 *** WARN CHG.DEN =  -0.8763379D-04 < 0.0 AT    16445 ***
 *** WARN CHG.DEN =  -0.8618832D-04 < 0.0 AT    16446 ***
 *** WARN CHG.DEN =  -0.9557652D-04 < 0.0 AT    16466 ***
 *** WARN CHG.DEN =  -0.1034504D-03 < 0.0 AT    16467 ***
 *** WARN CHG.DEN =  -0.8733695D-04 < 0.0 AT    16468 ***
 *** WARN CHG.DEN =  -0.9831318D-04 < 0.0 AT    16487 ***
 *** WARN CHG.DEN =  -0.1095314D-03 < 0.0 AT    16488 ***
 *** WARN CHG.DEN =  -0.9769106D-04 < 0.0 AT    16489 ***
 *** WARN  # of <<Negative Charge Density>>  =       418
 ---- iteration(total, ionic, elelctronic) =      179       8       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    179) =       0.25057895D-04
 TOTAL ENERGY FOR   179 -TH ITER=    -78.364071415994  edel =  -0.301782D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.737235225444 HA=    304.118882419788 XC=    -23.731300727398 LO=   -643.968084374186
 NL=     17.259654316126 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.364071415994
 ! edeltb =  -0.301782D+00 hr (=  -0.150891D-01 hr/atom ) ( iter =     179 )
 *** WARN CHG.DEN =  -0.1148779D-03 < 0.0 AT    15164 ***
 *** WARN CHG.DEN =  -0.9009318D-04 < 0.0 AT    15184 ***
 *** WARN CHG.DEN =  -0.1477882D-03 < 0.0 AT    15185 ***
 *** WARN CHG.DEN =  -0.1297378D-03 < 0.0 AT    15186 ***
 *** WARN CHG.DEN =  -0.9835060D-04 < 0.0 AT    15205 ***
 *** WARN CHG.DEN =  -0.1690557D-03 < 0.0 AT    15206 ***
 *** WARN CHG.DEN =  -0.1701997D-03 < 0.0 AT    15207 ***
 *** WARN CHG.DEN =  -0.8511041D-04 < 0.0 AT    15208 ***
 *** WARN CHG.DEN =  -0.1011229D-03 < 0.0 AT    15226 ***
 *** WARN CHG.DEN =  -0.1764840D-03 < 0.0 AT    15227 ***
 *** WARN  # of <<Negative Charge Density>>  =      4000
 ---- iteration(total, ionic, elelctronic) =      180       8       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    180) =       0.95239282D-05
 TOTAL ENERGY FOR   180 -TH ITER=    -78.575375997405  edel =  -0.211305D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.795440626540 HA=    309.603932677147 XC=    -23.742204287941 LO=   -649.736114074794
 NL=     17.284027337410 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.575375997405
 ! edeltb =  -0.211305D+00 hr (=  -0.105652D-01 hr/atom ) ( iter =     180 )
 *** WARN CHG.DEN =  -0.9271199D-04 < 0.0 AT    15605 ***
 *** WARN CHG.DEN =  -0.8528434D-04 < 0.0 AT    15625 ***
 *** WARN CHG.DEN =  -0.1174137D-03 < 0.0 AT    15626 ***
 *** WARN CHG.DEN =  -0.9642478D-04 < 0.0 AT    15627 ***
 *** WARN CHG.DEN =  -0.8915016D-04 < 0.0 AT    15646 ***
 *** WARN CHG.DEN =  -0.1258491D-03 < 0.0 AT    15647 ***
 *** WARN CHG.DEN =  -0.1117267D-03 < 0.0 AT    15648 ***
 *** WARN CHG.DEN =  -0.8528434D-04 < 0.0 AT    15667 ***
 *** WARN CHG.DEN =  -0.1174137D-03 < 0.0 AT    15668 ***
 *** WARN CHG.DEN =  -0.9642478D-04 < 0.0 AT    15669 ***
 *** WARN  # of <<Negative Charge Density>>  =      3798
 ---- iteration(total, ionic, elelctronic) =      181       8       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    181) =       0.46967548D-05
 TOTAL ENERGY FOR   181 -TH ITER=    -78.573604469791  edel =   0.177153D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.788513475708 HA=    309.163991147357 XC=    -23.742962129534 LO=   -649.287869507522
 NL=     17.285180819968 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.573604469791
 ! edeltb =   0.177153D-02 hr (=   0.885764D-04 hr/atom ) ( iter =     181 )
 *** WARN CHG.DEN =  -0.9003847D-04 < 0.0 AT    16024 ***
 *** WARN CHG.DEN =  -0.9390068D-04 < 0.0 AT    16025 ***
 *** WARN CHG.DEN =  -0.1014680D-03 < 0.0 AT    16045 ***
 *** WARN CHG.DEN =  -0.1169859D-03 < 0.0 AT    16046 ***
 *** WARN CHG.DEN =  -0.9383513D-04 < 0.0 AT    16047 ***
 *** WARN CHG.DEN =  -0.1052338D-03 < 0.0 AT    16066 ***
 *** WARN CHG.DEN =  -0.1247735D-03 < 0.0 AT    16067 ***
 *** WARN CHG.DEN =  -0.1082761D-03 < 0.0 AT    16068 ***
 *** WARN CHG.DEN =  -0.1014680D-03 < 0.0 AT    16087 ***
 *** WARN CHG.DEN =  -0.1169859D-03 < 0.0 AT    16088 ***
 *** WARN  # of <<Negative Charge Density>>  =      4434
 ---- iteration(total, ionic, elelctronic) =      182       8       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.6626718D-05
 !cdelt delta_charge(    182) =       0.32995456D-05
 TOTAL ENERGY FOR   182 -TH ITER=    -78.584436597235  edel =  -0.108321D-01 : SOLVER = SUBMAT + RMM3
 KI=     29.798761822411 HA=    310.062273081250 XC=    -23.745580691549 LO=   -650.208936338953
 NL=     17.289503805374 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.584436597235
 ! edeltb =  -0.108321D-01 hr (=  -0.541606D-03 hr/atom ) ( iter =     182 )
 *** WARN CHG.DEN =  -0.8242627D-04 < 0.0 AT    16444 ***
 *** WARN CHG.DEN =  -0.9173490D-04 < 0.0 AT    16465 ***
 *** WARN CHG.DEN =  -0.9403537D-04 < 0.0 AT    16466 ***
 *** WARN CHG.DEN =  -0.9482627D-04 < 0.0 AT    16486 ***
 *** WARN CHG.DEN =  -0.1001500D-03 < 0.0 AT    16487 ***
 *** WARN CHG.DEN =  -0.8011347D-04 < 0.0 AT    16488 ***
 *** WARN CHG.DEN =  -0.9173490D-04 < 0.0 AT    16507 ***
 *** WARN CHG.DEN =  -0.9403537D-04 < 0.0 AT    16508 ***
 *** WARN CHG.DEN =  -0.8242627D-04 < 0.0 AT    16528 ***
 *** WARN CHG.DEN =  -0.9053571D-04 < 0.0 AT    16822 ***
 *** WARN  # of <<Negative Charge Density>>  =      4897
 << CPU Time Consumption -- TOP  10 Subroutines (  182) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52740 43.97     560       1
   2  16           evolve_WFs_in_subspace     0.21720 18.11       2       2
   3  12              energy_eigen_values     0.10400  8.67       2       3
   4  22                    m_CD_softpart     0.08590  7.16       1       4
   5  26                 Vnonlocal_W_RMMn     0.07510  6.26       6       5
   6   8               m_XC_cal_potential     0.04800  4.00       2       6
   7  10                    betar_dot_WFs     0.02990  2.49       4       7
   8  15                 m_ES_Vnonlocal_W     0.01570  1.31       2       8
   9   9            modified_gram_schmidt     0.00980  0.82       2       9
  10  23                    m_CD_hardpart     0.00330  0.28       1      10
 Total cputime of (  182 )-th iteration       1.19950 /   247.226 (sec.)
 ---- iteration(total, ionic, elelctronic) =      183       8       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.7335261D-05
 !cdelt delta_charge(    183) =       0.25652264D-05
 TOTAL ENERGY FOR   183 -TH ITER=    -78.594406887867  edel =  -0.997029D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.819401092417 HA=    311.369642800024 XC=    -23.750259805854 LO=   -651.546031507252
 NL=     17.293298808566 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.594406887867
 ! edeltb =  -0.997029D-02 hr (=  -0.498515D-03 hr/atom ) ( iter =     183 )
 *** WARN CHG.DEN =  -0.8240210D-04 < 0.0 AT    17725 ***
 *** WARN CHG.DEN =  -0.8437904D-04 < 0.0 AT    17746 ***
 *** WARN CHG.DEN =  -0.8240210D-04 < 0.0 AT    17767 ***
 *** WARN CHG.DEN =  -0.8158443D-04 < 0.0 AT    18082 ***
 *** WARN CHG.DEN =  -0.9021877D-04 < 0.0 AT    18103 ***
 *** WARN CHG.DEN =  -0.8295582D-04 < 0.0 AT    18104 ***
 *** WARN CHG.DEN =  -0.9719917D-04 < 0.0 AT    18124 ***
 *** WARN CHG.DEN =  -0.9260692D-04 < 0.0 AT    18125 ***
 *** WARN CHG.DEN =  -0.1017565D-03 < 0.0 AT    18145 ***
 *** WARN CHG.DEN =  -0.9862309D-04 < 0.0 AT    18146 ***
 *** WARN  # of <<Negative Charge Density>>  =      4544
 ---- iteration(total, ionic, elelctronic) =      184       8       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.4598311D-05
 !cdelt delta_charge(    184) =       0.14821471D-05
 TOTAL ENERGY FOR   184 -TH ITER=    -78.595733731309  edel =  -0.132684D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.826797992986 HA=    311.574651163089 XC=    -23.754274269651 LO=   -651.762732764967
 NL=     17.300282423001 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.595733731309
 ! edeltb =  -0.132684D-02 hr (=  -0.663422D-04 hr/atom ) ( iter =     184 )
 *** WARN CHG.DEN =  -0.8067538D-04 < 0.0 AT    19384 ***
 *** WARN CHG.DEN =  -0.8201834D-04 < 0.0 AT    19405 ***
 *** WARN CHG.DEN =  -0.8246576D-04 < 0.0 AT    19426 ***
 *** WARN CHG.DEN =  -0.8201834D-04 < 0.0 AT    19447 ***
 *** WARN CHG.DEN =  -0.8067538D-04 < 0.0 AT    19468 ***
 *** WARN CHG.DEN =  -0.8321591D-04 < 0.0 AT    19741 ***
 *** WARN CHG.DEN =  -0.8003804D-04 < 0.0 AT    19742 ***
 *** WARN CHG.DEN =  -0.8545404D-04 < 0.0 AT    19762 ***
 *** WARN CHG.DEN =  -0.8325118D-04 < 0.0 AT    19763 ***
 *** WARN CHG.DEN =  -0.8742571D-04 < 0.0 AT    19783 ***
 *** WARN  # of <<Negative Charge Density>>  =      3310
 ---- iteration(total, ionic, elelctronic) =      185       8      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.2177723D-05
 !cdelt delta_charge(    185) =       0.17281630D-05
 TOTAL ENERGY FOR   185 -TH ITER=    -78.596463565336  edel =  -0.729834D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.833881178043 HA=    311.854536135734 XC=    -23.757116737642 LO=   -652.051846946968
 NL=     17.304541081265 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.596463565336
 ! edeltb =  -0.729834D-03 hr (=  -0.364917D-04 hr/atom ) ( iter =     185 )
 *** WARN CHG.DEN =  -0.8078789D-04 < 0.0 AT    21841 ***
 *** WARN CHG.DEN =  -0.8033434D-04 < 0.0 AT    21842 ***
 *** WARN CHG.DEN =  -0.8119318D-04 < 0.0 AT    21862 ***
 *** WARN CHG.DEN =  -0.8085593D-04 < 0.0 AT    21863 ***
 *** WARN CHG.DEN =  -0.8005312D-04 < 0.0 AT    21864 ***
 *** WARN CHG.DEN =  -0.8154914D-04 < 0.0 AT    21883 ***
 *** WARN CHG.DEN =  -0.8131605D-04 < 0.0 AT    21884 ***
 *** WARN CHG.DEN =  -0.8063606D-04 < 0.0 AT    21885 ***
 *** WARN CHG.DEN =  -0.8183864D-04 < 0.0 AT    21904 ***
 *** WARN CHG.DEN =  -0.8168994D-04 < 0.0 AT    21905 ***
 *** WARN  # of <<Negative Charge Density>>  =      1989
 ---- iteration(total, ionic, elelctronic) =      186       8      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.1638921D-05
 !cdelt delta_charge(    186) =       0.83340822D-06
 TOTAL ENERGY FOR   186 -TH ITER=    -78.597660951101  edel =  -0.119739D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.843813075349 HA=    312.281280425080 XC=    -23.760100476833 LO=   -652.490625426008
 NL=     17.308429727079 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.597660951101
 ! edeltb =  -0.119739D-02 hr (=  -0.598693D-04 hr/atom ) ( iter =     186 )
 *** WARN CHG.DEN =  -0.8136312D-04 < 0.0 AT    23941 ***
 *** WARN CHG.DEN =  -0.8058889D-04 < 0.0 AT    23942 ***
 *** WARN CHG.DEN =  -0.8144483D-04 < 0.0 AT    23962 ***
 *** WARN CHG.DEN =  -0.8069050D-04 < 0.0 AT    23963 ***
 *** WARN CHG.DEN =  -0.8151591D-04 < 0.0 AT    23983 ***
 *** WARN CHG.DEN =  -0.8077950D-04 < 0.0 AT    23984 ***
 *** WARN CHG.DEN =  -0.8156244D-04 < 0.0 AT    24004 ***
 *** WARN CHG.DEN =  -0.8083721D-04 < 0.0 AT    24005 ***
 *** WARN CHG.DEN =  -0.8000433D-04 < 0.0 AT    24006 ***
 *** WARN CHG.DEN =  -0.8158812D-04 < 0.0 AT    24025 ***
 *** WARN  # of <<Negative Charge Density>>  =      5377
 ---- iteration(total, ionic, elelctronic) =      187       8      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.1087313D-05
 !cdelt delta_charge(    187) =       0.85537634D-06
 TOTAL ENERGY FOR   187 -TH ITER=    -78.597894115244  edel =  -0.233164D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.852243005778 HA=    312.433259822718 XC=    -23.763403465365 LO=   -652.652255498685
 NL=     17.312720296079 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.597894115244
 ! edeltb =  -0.233164D-03 hr (=  -0.116582D-04 hr/atom ) ( iter =     187 )
 *** WARN CHG.DEN =  -0.8139559D-04 < 0.0 AT    24781 ***
 *** WARN CHG.DEN =  -0.8141401D-04 < 0.0 AT    24802 ***
 *** WARN CHG.DEN =  -0.8142316D-04 < 0.0 AT    24823 ***
 *** WARN CHG.DEN =  -0.8143097D-04 < 0.0 AT    24844 ***
 *** WARN CHG.DEN =  -0.8143942D-04 < 0.0 AT    24865 ***
 *** WARN CHG.DEN =  -0.8144237D-04 < 0.0 AT    24886 ***
 *** WARN CHG.DEN =  -0.8143942D-04 < 0.0 AT    24907 ***
 *** WARN CHG.DEN =  -0.8143097D-04 < 0.0 AT    24928 ***
 *** WARN CHG.DEN =  -0.8142316D-04 < 0.0 AT    24949 ***
 *** WARN CHG.DEN =  -0.8141401D-04 < 0.0 AT    24970 ***
 *** WARN  # of <<Negative Charge Density>>  =      4240
 ---- iteration(total, ionic, elelctronic) =      188       8      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.8002511D-06
 !cdelt delta_charge(    188) =       0.61657749D-06
 TOTAL ENERGY FOR   188 -TH ITER=    -78.597983298711  edel =  -0.891835D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.857937303854 HA=    312.482998315238 XC=    -23.765483581230 LO=   -652.707611994845
 NL=     17.314634934040 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.597983298711
 ! edeltb =  -0.891835D-04 hr (=  -0.445917D-05 hr/atom ) ( iter =     188 )
 ---- iteration(total, ionic, elelctronic) =      189       8      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.7724941D-06
 !cdelt delta_charge(    189) =       0.55457109D-06
 TOTAL ENERGY FOR   189 -TH ITER=    -78.598158371359  edel =  -0.175073D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.864760357024 HA=    312.745588796802 XC=    -23.768356518509 LO=   -652.977194969205
 NL=     17.317502238297 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598158371359
 ! edeltb =  -0.175073D-03 hr (=  -0.875363D-05 hr/atom ) ( iter =     189 )
 ---- iteration(total, ionic, elelctronic) =      190       8      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.4109128D-06
 !cdelt delta_charge(    190) =       0.42127448D-06
 TOTAL ENERGY FOR   190 -TH ITER=    -78.598192612476  edel =  -0.342411D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.868259011364 HA=    312.837586429140 XC=    -23.769563608752 LO=   -653.072635860461
 NL=     17.318619692001 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598192612476
 ! edeltb =  -0.342411D-04 hr (=  -0.171206D-05 hr/atom ) ( iter =     190 )
 ---- iteration(total, ionic, elelctronic) =      191       8      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.3537428D-06
 !cdelt delta_charge(    191) =       0.29980321D-06
 TOTAL ENERGY FOR   191 -TH ITER=    -78.598197808664  edel =  -0.519619D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.867575308557 HA=    312.799280275092 XC=    -23.769226563726 LO=   -653.032890925294
 NL=     17.317522372476 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598197808664
 ! edeltb =  -0.519619D-05 hr (=  -0.259809D-06 hr/atom ) ( iter =     191 )
 ---- iteration(total, ionic, elelctronic) =      192       8      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.2102602D-06
 !cdelt delta_charge(    192) =       0.18571718D-06
 TOTAL ENERGY FOR   192 -TH ITER=    -78.598206489577  edel =  -0.868091D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.869128490086 HA=    312.846464231001 XC=    -23.769939909069 LO=   -653.081900450882
 NL=     17.318499425056 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598206489577
 ! edeltb =  -0.868091D-05 hr (=  -0.434046D-06 hr/atom ) ( iter =     192 )
 ---- iteration(total, ionic, elelctronic) =      193       8      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.1827794D-06
 !cdelt delta_charge(    193) =       0.12030806D-06
 TOTAL ENERGY FOR   193 -TH ITER=    -78.598207084040  edel =  -0.594463D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.869410047031 HA=    312.868202927590 XC=    -23.770037916192 LO=   -653.103944342380
 NL=     17.318620475680 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598207084040
 ! edeltb =  -0.594463D-06 hr (=  -0.297232D-07 hr/atom ) ( iter =     193 )
 ---- iteration(total, ionic, elelctronic) =      194       8      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.1287207D-06
 !cdelt delta_charge(    194) =       0.68144897D-07
 TOTAL ENERGY FOR   194 -TH ITER=    -78.598208142711  edel =  -0.105867D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.870247440632 HA=    312.887053484648 XC=    -23.770333041537 LO=   -653.123641938819
 NL=     17.318924188134 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598208142711
 ! edeltb =  -0.105867D-05 hr (=  -0.529335D-07 hr/atom ) ( iter =     194 )
 ---- iteration(total, ionic, elelctronic) =      195       8      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.1010081D-06
 !cdelt delta_charge(    195) =       0.56392466D-07
 TOTAL ENERGY FOR   195 -TH ITER=    -78.598209840057  edel =  -0.169735D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.869951574335 HA=    312.862388971630 XC=    -23.770187127952 LO=   -653.098566623111
 NL=     17.318661640809 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598209840057
 ! edeltb =  -0.169735D-05 hr (=  -0.848673D-07 hr/atom ) ( iter =     195 )
 ---- iteration(total, ionic, elelctronic) =      196       8      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.7810668D-07
 !cdelt delta_charge(    196) =       0.22843517D-07
 TOTAL ENERGY FOR   196 -TH ITER=    -78.598210353313  edel =  -0.513256D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.870096627160 HA=    312.863179631420 XC=    -23.770267137968 LO=   -653.099565631704
 NL=     17.318804433547 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598210353313
 ! edeltb =  -0.513256D-06 hr (=  -0.256628D-07 hr/atom ) ( iter =     196 )
 ---- iteration(total, ionic, elelctronic) =      197       8      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.6701657D-07
 !cdelt delta_charge(    197) =       0.14931818D-07
 TOTAL ENERGY FOR   197 -TH ITER=    -78.598210595260  edel =  -0.241947D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.869994909059 HA=    312.863254648144 XC=    -23.770225899952 LO=   -653.099525523866
 NL=     17.318749547123 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598210595260
 ! edeltb =  -0.241947D-06 hr (=  -0.120974D-07 hr/atom ) ( iter =     197 )
 ---- iteration(total, ionic, elelctronic) =      198       8      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.5600414D-07
 !cdelt delta_charge(    198) =       0.65862518D-08
 TOTAL ENERGY FOR   198 -TH ITER=    -78.598210669519  edel =  -0.742588D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.870014668389 HA=    312.862571611651 XC=    -23.770226931850 LO=   -653.098857281417
 NL=     17.318745539476 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598210669519
 ! edeltb =  -0.742588D-07 hr (=  -0.371294D-08 hr/atom ) ( iter =     198 )
 ---- iteration(total, ionic, elelctronic) =      199       8      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.4809729D-07
 !cdelt delta_charge(    199) =       0.38700690D-08
 TOTAL ENERGY FOR   199 -TH ITER=    -78.598210712839  edel =  -0.433199D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.869994916370 HA=    312.861683409179 XC=    -23.770219522638 LO=   -653.097941123025
 NL=     17.318729883043 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598210712839
 ! edeltb =  -0.433199D-07 hr (=  -0.216600D-08 hr/atom ) ( iter =     199 )
 ---- iteration(total, ionic, elelctronic) =      200       8      25 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     25 -th iter (electronic)) =       0.4182356D-07
 !cdelt delta_charge(    200) =       0.17423383D-08
 TOTAL ENERGY FOR   200 -TH ITER=    -78.598210733582  edel =  -0.207429D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.869972944861 HA=    312.861660599695 XC=    -23.770211167972 LO=   -653.097894983973
 NL=     17.318720149575 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598210733582
 ! edeltb =  -0.207429D-07 hr (=  -0.103714D-08 hr/atom ) ( iter =     200 )
 ---- iteration(total, ionic, elelctronic) =      201       8      26 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     26 -th iter (electronic)) =       0.3669425D-07
 !cdelt delta_charge(    201) =       0.16244751D-08
 TOTAL ENERGY FOR   201 -TH ITER=    -78.598210738666  edel =  -0.508375D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.869975991068 HA=    312.861716616016 XC=    -23.770211525801 LO=   -653.097954485615
 NL=     17.318720941435 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598210738666
 ! edeltb =  -0.508375D-08 hr (=  -0.254187D-09 hr/atom ) ( iter =     201 )
 ---- iteration(total, ionic, elelctronic) =      202       8      27 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     27 -th iter (electronic)) =       0.3246535D-07
 !cdelt delta_charge(    202) =       0.63065413D-09
 TOTAL ENERGY FOR   202 -TH ITER=    -78.598210740877  edel =  -0.221178D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.869972844282 HA=    312.861999844271 XC=    -23.770210419401 LO=   -653.098237972352
 NL=     17.318723238090 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598210740877
 ! edeltb =  -0.221178D-08 hr (=  -0.110589D-09 hr/atom ) ( iter =     202 )
 ---- iteration(total, ionic, elelctronic) =      203       8      28 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     28 -th iter (electronic)) =       0.2891808D-07
 !cdelt delta_charge(    203) =       0.77429088D-09
 TOTAL ENERGY FOR   203 -TH ITER=    -78.598210742160  edel =  -0.128254D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.869970890990 HA=    312.862081644888 XC=    -23.770209467427 LO=   -653.098319407892
 NL=     17.318723873049 EW=    238.219541724232 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598210742160
 ! edeltb =  -0.128254D-08 hr (=  -0.641272D-10 hr/atom ) ( iter =     203 )
 edeltb =  -0.1283D-08 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.157601249091D-01
 !D forcmx =   0.157601249091D-01
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =     8     203 )
 !forc    1    4.605368    5.442000   11.804821    0.001576    0.000000    0.009041
 !forc    2    8.830062    5.442000   10.661979   -0.003457    0.000000   -0.002713
 !forc    3    3.986918    1.814000    9.252937    0.001154    0.000000   -0.000433
 !forc    4   10.835906    1.814000    9.130639    0.002841    0.000000   -0.004488
 !forc    5    0.298792    1.814000    6.769892   -0.015637    0.000000    0.001968
 !forc    6    7.183412    1.814000    6.230825    0.007420    0.000000   -0.006621
 !forc    7    0.008165    5.442000    4.116595    0.002650    0.000000    0.005039
 !forc    8    7.308466    5.442000    3.605152   -0.000850    0.000000    0.004533
 !forc    9    3.470603    5.442000    1.329027    0.001830    0.000000   -0.003480
 !forc   10   11.076101    5.442000    1.272916   -0.001425    0.000000   -0.000651
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0487532444
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.238541378667D+03
  ! iteration_ionic =            9
 << CPU Time Consumption -- TOP  10 Subroutines (  203) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52140 41.74     560       1
   2  16           evolve_WFs_in_subspace     0.20350 16.29       2       2
   3  12              energy_eigen_values     0.10300  8.25       2       3
   4  22                    m_CD_softpart     0.08560  6.85       1       4
   5  26                 Vnonlocal_W_RMMn     0.07620  6.10       6       5
   6  27         m_Force_term_drv_of_flmt     0.04560  3.65       1       6
   7   8               m_XC_cal_potential     0.04450  3.56       2       7
   8  10                    betar_dot_WFs     0.02880  2.31       4       8
   9  15                 m_ES_Vnonlocal_W     0.01680  1.34       2       9
  10   9            modified_gram_schmidt     0.01050  0.84       2      10
 Total cputime of (  203 )-th iteration       1.24910 /   272.456 (sec.)
 ---- iteration(total, ionic, elelctronic) =      204       9       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    204) =       0.17658973D-04
 TOTAL ENERGY FOR   204 -TH ITER=    -78.330493373145  edel =   0.267717D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     30.153579673201 HA=    313.392928965143 XC=    -23.796014498417 LO=   -654.031279735150
 NL=     17.408913554902 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.330493373145
 ! edeltb =   0.267717D+00 hr (=   0.133859D-01 hr/atom ) ( iter =     204 )
 << CPU Time Consumption -- TOP  10 Subroutines (  204) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.69950 35.25     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59140 29.81       4       2
   3  18         decide_correction_vector     0.47020 23.70       4       3
   4  17  evolve_WFs_in_subspace_sr(davids    0.22870 11.53       2       4
   5  21  evolve_WFs_in_subspace (modified    0.22830 11.51       4       5
   6  16           evolve_WFs_in_subspace     0.20670 10.42       2       6
   7  22                    m_CD_softpart     0.08470  4.27       1       7
   8  15                 m_ES_Vnonlocal_W     0.06490  3.27       8       8
   9   8               m_XC_cal_potential     0.04550  2.29       2       9
  10  10                    betar_dot_WFs     0.04340  2.19       6      10
 Total cputime of (  204 )-th iteration       1.98420 /   274.440 (sec.)
 ---- iteration(total, ionic, elelctronic) =      205       9       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    205) =       0.13550995D-04
 TOTAL ENERGY FOR   205 -TH ITER=    -78.530230412329  edel =  -0.199737D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.937101653141 HA=    316.537575450624 XC=    -23.789775367435 LO=   -657.096598293837
 NL=     17.340087478003 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.530230412329
 ! edeltb =  -0.199737D+00 hr (=  -0.998685D-02 hr/atom ) ( iter =     205 )
 ---- iteration(total, ionic, elelctronic) =      206       9       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    206) =       0.70550865D-05
 TOTAL ENERGY FOR   206 -TH ITER=    -78.581728600291  edel =  -0.514982D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.915227537086 HA=    315.072656182071 XC=    -23.785395623710 LO=   -655.661440326830
 NL=     17.335844963916 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.581728600291
 ! edeltb =  -0.514982D-01 hr (=  -0.257491D-02 hr/atom ) ( iter =     206 )
 ---- iteration(total, ionic, elelctronic) =      207       9       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    207) =       0.40975211D-05
 TOTAL ENERGY FOR   207 -TH ITER=    -78.594129056269  edel =  -0.124005D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.907238155224 HA=    314.396894775617 XC=    -23.783656529829 LO=   -654.989426095851
 NL=     17.333441971394 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.594129056269
 ! edeltb =  -0.124005D-01 hr (=  -0.620023D-03 hr/atom ) ( iter =     207 )
 ---- iteration(total, ionic, elelctronic) =      208       9       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.3738071D-05
 !cdelt delta_charge(    208) =       0.14551700D-05
 TOTAL ENERGY FOR   208 -TH ITER=    -78.598378845986  edel =  -0.424979D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.901379182362 HA=    313.877714291982 XC=    -23.782020847483 LO=   -654.466497781337
 NL=     17.329667641314 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598378845986
 ! edeltb =  -0.424979D-02 hr (=  -0.212489D-03 hr/atom ) ( iter =     208 )
 << CPU Time Consumption -- TOP  10 Subroutines (  208) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53480 44.85     560       1
   2  16           evolve_WFs_in_subspace     0.20820 17.46       2       2
   3  12              energy_eigen_values     0.10140  8.50       2       3
   4  22                    m_CD_softpart     0.08360  7.01       1       4
   5  26                 Vnonlocal_W_RMMn     0.07670  6.43       6       5
   6   8               m_XC_cal_potential     0.04380  3.67       2       6
   7  10                    betar_dot_WFs     0.03140  2.63       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.31       2       8
   9   9            modified_gram_schmidt     0.00910  0.76       2       9
  10  23                    m_CD_hardpart     0.00350  0.29       1      10
 Total cputime of (  208 )-th iteration       1.19230 /   281.573 (sec.)
 ---- iteration(total, ionic, elelctronic) =      209       9       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.1342621D-05
 !cdelt delta_charge(    209) =       0.76915588D-06
 TOTAL ENERGY FOR   209 -TH ITER=    -78.598966996008  edel =  -0.588150D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.898201629532 HA=    313.656431267510 XC=    -23.780805019535 LO=   -654.241397884161
 NL=     17.327224343471 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598966996008
 ! edeltb =  -0.588150D-03 hr (=  -0.294075D-04 hr/atom ) ( iter =     209 )
 ---- iteration(total, ionic, elelctronic) =      210       9       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.5454487D-06
 !cdelt delta_charge(    210) =       0.36102357D-06
 TOTAL ENERGY FOR   210 -TH ITER=    -78.599104051041  edel =  -0.137055D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.896336901724 HA=    313.561076192549 XC=    -23.779987125524 LO=   -654.144079301954
 NL=     17.326170614988 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599104051041
 ! edeltb =  -0.137055D-03 hr (=  -0.685275D-05 hr/atom ) ( iter =     210 )
 ---- iteration(total, ionic, elelctronic) =      211       9       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.2145075D-06
 !cdelt delta_charge(    211) =       0.32346601D-06
 TOTAL ENERGY FOR   211 -TH ITER=    -78.599234661989  edel =  -0.130611D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.894378906285 HA=    313.444232094939 XC=    -23.779337920949 LO=   -654.025267907148
 NL=     17.325381497708 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599234661989
 ! edeltb =  -0.130611D-03 hr (=  -0.653055D-05 hr/atom ) ( iter =     211 )
 ---- iteration(total, ionic, elelctronic) =      212       9       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.1696373D-06
 !cdelt delta_charge(    212) =       0.25238768D-06
 TOTAL ENERGY FOR   212 -TH ITER=    -78.599291563112  edel =  -0.569011D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.892469691953 HA=    313.344178221270 XC=    -23.778716991697 LO=   -653.923130253985
 NL=     17.324529102170 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599291563112
 ! edeltb =  -0.569011D-04 hr (=  -0.284506D-05 hr/atom ) ( iter =     212 )
 ---- iteration(total, ionic, elelctronic) =      213       9      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.9511171D-07
 !cdelt delta_charge(    213) =       0.18320694D-06
 TOTAL ENERGY FOR   213 -TH ITER=    -78.599319018227  edel =  -0.274551D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.890802366935 HA=    313.284904354998 XC=    -23.778034333420 LO=   -653.861860084351
 NL=     17.323490010434 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599319018227
 ! edeltb =  -0.274551D-04 hr (=  -0.137276D-05 hr/atom ) ( iter =     213 )
 ---- iteration(total, ionic, elelctronic) =      214       9      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.5886530D-07
 !cdelt delta_charge(    214) =       0.11821213D-06
 TOTAL ENERGY FOR   214 -TH ITER=    -78.599326535764  edel =  -0.751754D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.889969864976 HA=    313.278815970230 XC=    -23.777679656662 LO=   -653.854863999766
 NL=     17.323052618282 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599326535764
 ! edeltb =  -0.751754D-05 hr (=  -0.375877D-06 hr/atom ) ( iter =     214 )
 ---- iteration(total, ionic, elelctronic) =      215       9      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.3890909D-07
 !cdelt delta_charge(    215) =       0.12477860D-06
 TOTAL ENERGY FOR   215 -TH ITER=    -78.599332902353  edel =  -0.636659D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.888507685188 HA=    313.247193171756 XC=    -23.777115996456 LO=   -653.821604539239
 NL=     17.322308109222 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599332902353
 ! edeltb =  -0.636659D-05 hr (=  -0.318329D-06 hr/atom ) ( iter =     215 )
 ---- iteration(total, ionic, elelctronic) =      216       9      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.2402371D-07
 !cdelt delta_charge(    216) =       0.92151692D-07
 TOTAL ENERGY FOR   216 -TH ITER=    -78.599337728316  edel =  -0.482596D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.887689051506 HA=    313.219367290448 XC=    -23.776828892035 LO=   -653.792943043392
 NL=     17.321999197982 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599337728316
 ! edeltb =  -0.482596D-05 hr (=  -0.241298D-06 hr/atom ) ( iter =     216 )
 ---- iteration(total, ionic, elelctronic) =      217       9      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.2926061D-07
 !cdelt delta_charge(    217) =       0.82280790D-07
 TOTAL ENERGY FOR   217 -TH ITER=    -78.599338398863  edel =  -0.670547D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.887089992172 HA=    313.210266944371 XC=    -23.776590379288 LO=   -653.783235003279
 NL=     17.321751379985 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599338398863
 ! edeltb =  -0.670547D-06 hr (=  -0.335273D-07 hr/atom ) ( iter =     217 )
 ---- iteration(total, ionic, elelctronic) =      218       9      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.1652057D-07
 !cdelt delta_charge(    218) =       0.56783233D-07
 TOTAL ENERGY FOR   218 -TH ITER=    -78.599339130400  edel =  -0.731537D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.886658022177 HA=    313.198112807423 XC=    -23.776423745188 LO=   -653.770623001442
 NL=     17.321558119454 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599339130400
 ! edeltb =  -0.731537D-06 hr (=  -0.365769D-07 hr/atom ) ( iter =     218 )
 ---- iteration(total, ionic, elelctronic) =      219       9      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.1311804D-07
 !cdelt delta_charge(    219) =       0.43948328D-07
 TOTAL ENERGY FOR   219 -TH ITER=    -78.599339755094  edel =  -0.624694D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.886514973130 HA=    313.191636221621 XC=    -23.776358636966 LO=   -653.764034886343
 NL=     17.321523906287 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599339755094
 ! edeltb =  -0.624694D-06 hr (=  -0.312347D-07 hr/atom ) ( iter =     219 )
 ---- iteration(total, ionic, elelctronic) =      220       9      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.1230858D-07
 !cdelt delta_charge(    220) =       0.39182212D-07
 TOTAL ENERGY FOR   220 -TH ITER=    -78.599340466212  edel =  -0.711118D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.886385005710 HA=    313.188840029884 XC=    -23.776299065679 LO=   -653.761111888648
 NL=     17.321466785344 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599340466212
 ! edeltb =  -0.711118D-06 hr (=  -0.355559D-07 hr/atom ) ( iter =     220 )
 ---- iteration(total, ionic, elelctronic) =      221       9      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.6546782D-08
 !cdelt delta_charge(    221) =       0.19204812D-07
 TOTAL ENERGY FOR   221 -TH ITER=    -78.599340771199  edel =  -0.304987D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.886141825933 HA=    313.183247481545 XC=    -23.776198723559 LO=   -653.755278583947
 NL=     17.321368561652 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599340771199
 ! edeltb =  -0.304987D-06 hr (=  -0.152494D-07 hr/atom ) ( iter =     221 )
 ---- iteration(total, ionic, elelctronic) =      222       9      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.4714321D-08
 !cdelt delta_charge(    222) =       0.94384769D-08
 TOTAL ENERGY FOR   222 -TH ITER=    -78.599340909307  edel =  -0.138108D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.886165248406 HA=    313.183123317946 XC=    -23.776211980217 LO=   -653.755203481161
 NL=     17.321407318543 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599340909307
 ! edeltb =  -0.138108D-06 hr (=  -0.690539D-08 hr/atom ) ( iter =     222 )
 ---- iteration(total, ionic, elelctronic) =      223       9      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.3384804D-08
 !cdelt delta_charge(    223) =       0.95954934D-08
 TOTAL ENERGY FOR   223 -TH ITER=    -78.599340960171  edel =  -0.508644D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.886083037500 HA=    313.182367030842 XC=    -23.776176877654 LO=   -653.754360337990
 NL=     17.321367519954 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599340960171
 ! edeltb =  -0.508644D-07 hr (=  -0.254322D-08 hr/atom ) ( iter =     223 )
 ---- iteration(total, ionic, elelctronic) =      224       9      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.2653564D-08
 !cdelt delta_charge(    224) =       0.44967787D-08
 TOTAL ENERGY FOR   224 -TH ITER=    -78.599341002380  edel =  -0.422081D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.886099936948 HA=    313.183401216786 XC=    -23.776183628254 LO=   -653.755412718703
 NL=     17.321375523668 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599341002380
 ! edeltb =  -0.422081D-07 hr (=  -0.211041D-08 hr/atom ) ( iter =     224 )
 ---- iteration(total, ionic, elelctronic) =      225       9      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.2163979D-08
 !cdelt delta_charge(    225) =       0.41688843D-08
 TOTAL ENERGY FOR   225 -TH ITER=    -78.599341002363  edel =   0.161151D-10 : SOLVER = SUBMAT + RMM3
 KI=     29.886086751087 HA=    313.183642707539 XC=    -23.776178491094 LO=   -653.755642363503
 NL=     17.321371726432 EW=    238.541378667176 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599341002363
 ! edeltb =   0.161151D-10 hr (=   0.805755D-12 hr/atom ) ( iter =     225 )
 edeltb =   0.1612D-10 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.121402901997D-01
 !D forcmx =   0.121402901997D-01
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =     9     225 )
 !forc    1    4.646496    5.442000   11.800018   -0.000121    0.000000    0.007078
 !forc    2    8.866267    5.442000   10.672743   -0.005232    0.000000   -0.002503
 !forc    3    3.967646    1.814000    9.234073    0.002381    0.000000    0.000932
 !forc    4   10.824226    1.814000    9.121561    0.004093    0.000000   -0.004013
 !forc    5    0.251253    1.814000    6.759081   -0.011868    0.000000    0.002557
 !forc    6    7.197584    1.814000    6.231774    0.004775    0.000000   -0.004976
 !forc    7    0.009465    5.442000    4.104367    0.001909    0.000000    0.003964
 !forc    8    7.302013    5.442000    3.629250    0.000122    0.000000    0.002716
 !forc    9    3.489853    5.442000    1.325215    0.000554    0.000000   -0.003115
 !forc   10   11.053039    5.442000    1.277906   -0.000309    0.000000   -0.000945
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0313022002
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.238515893166D+03
  ! iteration_ionic =           10
 << CPU Time Consumption -- TOP  10 Subroutines (  225) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53500 41.99     560       1
   2  16           evolve_WFs_in_subspace     0.21420 16.81       2       2
   3  12              energy_eigen_values     0.10400  8.16       2       3
   4  22                    m_CD_softpart     0.08700  6.83       1       4
   5  26                 Vnonlocal_W_RMMn     0.07630  5.99       6       5
   6  27         m_Force_term_drv_of_flmt     0.04660  3.66       1       6
   7   8               m_XC_cal_potential     0.04460  3.50       2       7
   8  10                    betar_dot_WFs     0.02850  2.24       4       8
   9  15                 m_ES_Vnonlocal_W     0.01980  1.55       2       9
  10   9            modified_gram_schmidt     0.00980  0.77       2      10
 Total cputime of (  225 )-th iteration       1.27420 /   302.149 (sec.)
 ---- iteration(total, ionic, elelctronic) =      226      10       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    226) =       0.94866470D-05
 TOTAL ENERGY FOR   226 -TH ITER=    -78.638378485729  edel =  -0.390375D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.843048835603 HA=    313.525978808688 XC=    -23.777540784920 LO=   -654.071134414464
 NL=     17.325375903363 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.638378485729
 ! edeltb =  -0.390375D-01 hr (=  -0.195187D-02 hr/atom ) ( iter =     226 )
 << CPU Time Consumption -- TOP  10 Subroutines (  226) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.70710 35.36     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59430 29.72       4       2
   3  18         decide_correction_vector     0.47490 23.75       4       3
   4  21  evolve_WFs_in_subspace (modified    0.23730 11.87       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22500 11.25       2       5
   6  16           evolve_WFs_in_subspace     0.20830 10.42       2       6
   7  22                    m_CD_softpart     0.08730  4.37       1       7
   8  15                 m_ES_Vnonlocal_W     0.06330  3.17       8       8
   9  10                    betar_dot_WFs     0.04590  2.30       6       9
  10   8               m_XC_cal_potential     0.04460  2.23       2      10
 Total cputime of (  226 )-th iteration       1.99970 /   304.149 (sec.)
 ---- iteration(total, ionic, elelctronic) =      227      10       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    227) =       0.70642334D-05
 TOTAL ENERGY FOR   227 -TH ITER=    -78.587906918194  edel =   0.504716D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.884123198786 HA=    313.512537603149 XC=    -23.775264295636 LO=   -654.050347627053
 NL=     17.325151036560 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.587906918194
 ! edeltb =   0.504716D-01 hr (=   0.252358D-02 hr/atom ) ( iter =     227 )
 ---- iteration(total, ionic, elelctronic) =      228      10       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    228) =       0.45425105D-05
 TOTAL ENERGY FOR   228 -TH ITER=    -78.595280765075  edel =  -0.737385D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.883351874533 HA=    313.348290172620 XC=    -23.775404382357 LO=   -653.891667585459
 NL=     17.324255989588 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.595280765075
 ! edeltb =  -0.737385D-02 hr (=  -0.368692D-03 hr/atom ) ( iter =     228 )
 ---- iteration(total, ionic, elelctronic) =      229      10       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.2006340D-05
 !cdelt delta_charge(    229) =       0.25659668D-05
 TOTAL ENERGY FOR   229 -TH ITER=    -78.598907854667  edel =  -0.362709D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.882482103825 HA=    313.250967823400 XC=    -23.775159674481 LO=   -653.795868362749
 NL=     17.322777089337 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598907854667
 ! edeltb =  -0.362709D-02 hr (=  -0.181354D-03 hr/atom ) ( iter =     229 )
 << CPU Time Consumption -- TOP  10 Subroutines (  229) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53750 44.79     560       1
   2  16           evolve_WFs_in_subspace     0.21070 17.56       2       2
   3  12              energy_eigen_values     0.10290  8.57       2       3
   4  22                    m_CD_softpart     0.08640  7.20       1       4
   5  26                 Vnonlocal_W_RMMn     0.07560  6.30       6       5
   6   8               m_XC_cal_potential     0.04450  3.71       2       6
   7  10                    betar_dot_WFs     0.03000  2.50       4       7
   8  15                 m_ES_Vnonlocal_W     0.01500  1.25       2       8
   9   9            modified_gram_schmidt     0.01000  0.83       2       9
  10  23                    m_CD_hardpart     0.00400  0.33       1      10
 Total cputime of (  229 )-th iteration       1.20000 /   309.321 (sec.)
 ---- iteration(total, ionic, elelctronic) =      230      10       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.2538681D-05
 !cdelt delta_charge(    230) =       0.69467802D-06
 TOTAL ENERGY FOR   230 -TH ITER=    -78.600427455237  edel =  -0.151960D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.882559001074 HA=    313.171314423420 XC=    -23.775207718562 LO=   -653.716482924548
 NL=     17.321496597379 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600427455237
 ! edeltb =  -0.151960D-02 hr (=  -0.759800D-04 hr/atom ) ( iter =     230 )
 ---- iteration(total, ionic, elelctronic) =      231      10       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.9225864D-06
 !cdelt delta_charge(    231) =       0.46953805D-06
 TOTAL ENERGY FOR   231 -TH ITER=    -78.600509710100  edel =  -0.822549D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.883031077799 HA=    313.154990115501 XC=    -23.775359886335 LO=   -653.699788530074
 NL=     17.320724347008 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600509710100
 ! edeltb =  -0.822549D-04 hr (=  -0.411274D-05 hr/atom ) ( iter =     231 )
 ---- iteration(total, ionic, elelctronic) =      232      10       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.2135024D-06
 !cdelt delta_charge(    232) =       0.17461972D-06
 TOTAL ENERGY FOR   232 -TH ITER=    -78.600525428485  edel =  -0.157184D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.883245612021 HA=    313.160098468001 XC=    -23.775409990400 LO=   -653.705263046739
 NL=     17.320910362632 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600525428485
 ! edeltb =  -0.157184D-04 hr (=  -0.785919D-06 hr/atom ) ( iter =     232 )
 ---- iteration(total, ionic, elelctronic) =      233      10       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.7089348D-07
 !cdelt delta_charge(    233) =       0.82390106D-07
 TOTAL ENERGY FOR   233 -TH ITER=    -78.600528019651  edel =  -0.259117D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.883077804528 HA=    313.154279601826 XC=    -23.775359721578 LO=   -653.699261794181
 NL=     17.320842923753 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600528019651
 ! edeltb =  -0.259117D-05 hr (=  -0.129558D-06 hr/atom ) ( iter =     233 )
 ---- iteration(total, ionic, elelctronic) =      234      10       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.3187423D-07
 !cdelt delta_charge(    234) =       0.55315318D-07
 TOTAL ENERGY FOR   234 -TH ITER=    -78.600529277790  edel =  -0.125814D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.882991398023 HA=    313.149406090327 XC=    -23.775326686572 LO=   -653.694294460155
 NL=     17.320801214586 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600529277790
 ! edeltb =  -0.125814D-05 hr (=  -0.629069D-07 hr/atom ) ( iter =     234 )
 ---- iteration(total, ionic, elelctronic) =      235      10      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.1732481D-07
 !cdelt delta_charge(    235) =       0.28371475D-07
 TOTAL ENERGY FOR   235 -TH ITER=    -78.600529914194  edel =  -0.636404D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.882920410538 HA=    313.148352363533 XC=    -23.775298850909 LO=   -653.693141641520
 NL=     17.320744638164 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600529914194
 ! edeltb =  -0.636404D-06 hr (=  -0.318202D-07 hr/atom ) ( iter =     235 )
 ---- iteration(total, ionic, elelctronic) =      236      10      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.1037731D-07
 !cdelt delta_charge(    236) =       0.20463538D-07
 TOTAL ENERGY FOR   236 -TH ITER=    -78.600530289953  edel =  -0.375760D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.882918023615 HA=    313.148015949226 XC=    -23.775295229166 LO=   -653.692783771554
 NL=     17.320721571924 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600530289953
 ! edeltb =  -0.375760D-06 hr (=  -0.187880D-07 hr/atom ) ( iter =     236 )
 ---- iteration(total, ionic, elelctronic) =      237      10      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.7813134D-08
 !cdelt delta_charge(    237) =       0.39421245D-07
 TOTAL ENERGY FOR   237 -TH ITER=    -78.600530157223  edel =   0.132731D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.882908639141 HA=    313.146514472124 XC=    -23.775296374173 LO=   -653.691263605778
 NL=     17.320713545463 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600530157223
 ! edeltb =   0.132731D-06 hr (=   0.663653D-08 hr/atom ) ( iter =     237 )
 ---- iteration(total, ionic, elelctronic) =      238      10      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.4807459D-08
 !cdelt delta_charge(    238) =       0.20225912D-07
 TOTAL ENERGY FOR   238 -TH ITER=    -78.600530525035  edel =  -0.367812D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.882918191051 HA=    313.147527144486 XC=    -23.775295298787 LO=   -653.692293510367
 NL=     17.320719782582 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600530525035
 ! edeltb =  -0.367812D-06 hr (=  -0.183906D-07 hr/atom ) ( iter =     238 )
 ---- iteration(total, ionic, elelctronic) =      239      10      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.5433698D-08
 !cdelt delta_charge(    239) =       0.52163253D-07
 TOTAL ENERGY FOR   239 -TH ITER=    -78.600529967128  edel =   0.557907D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.882963734403 HA=    313.151757715476 XC=    -23.775304864610 LO=   -653.696613145762
 NL=     17.320773427365 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600529967128
 ! edeltb =   0.557907D-06 hr (=   0.278953D-07 hr/atom ) ( iter =     239 )
 ---- iteration(total, ionic, elelctronic) =      240      10      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.2768234D-08
 !cdelt delta_charge(    240) =       0.27188947D-07
 TOTAL ENERGY FOR   240 -TH ITER=    -78.600530575957  edel =  -0.608829D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.883022884537 HA=    313.152464045696 XC=    -23.775329994445 LO=   -653.697370485728
 NL=     17.320789807982 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600530575957
 ! edeltb =  -0.608829D-06 hr (=  -0.304415D-07 hr/atom ) ( iter =     240 )
 ---- iteration(total, ionic, elelctronic) =      241      10      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.3605662D-08
 !cdelt delta_charge(    241) =       0.34856758D-07
 TOTAL ENERGY FOR   241 -TH ITER=    -78.600530773898  edel =  -0.197941D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.883188548920 HA=    313.158062821681 XC=    -23.775394342366 LO=   -653.703126047472
 NL=     17.320845079339 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600530773898
 ! edeltb =  -0.197941D-06 hr (=  -0.989703D-08 hr/atom ) ( iter =     241 )
 ---- iteration(total, ionic, elelctronic) =      242      10      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.2044218D-08
 !cdelt delta_charge(    242) =       0.19933525D-07
 TOTAL ENERGY FOR   242 -TH ITER=    -78.600530952989  edel =  -0.179092D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.883251186162 HA=    313.159330175271 XC=    -23.775418439076 LO=   -653.704468996629
 NL=     17.320881955282 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600530952989
 ! edeltb =  -0.179092D-06 hr (=  -0.895459D-08 hr/atom ) ( iter =     242 )
 ---- iteration(total, ionic, elelctronic) =      243      10      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.1547816D-08
 !cdelt delta_charge(    243) =       0.91175319D-08
 TOTAL ENERGY FOR   243 -TH ITER=    -78.600530988819  edel =  -0.358300D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.883275117535 HA=    313.158925533062 XC=    -23.775429101213 LO=   -653.704086241679
 NL=     17.320890537476 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600530988819
 ! edeltb =  -0.358300D-07 hr (=  -0.179150D-08 hr/atom ) ( iter =     243 )
 ---- iteration(total, ionic, elelctronic) =      244      10      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.1394872D-08
 !cdelt delta_charge(    244) =       0.14338693D-07
 TOTAL ENERGY FOR   244 -TH ITER=    -78.600530961169  edel =   0.276500D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.883348181208 HA=    313.160307428381 XC=    -23.775458275472 LO=   -653.705544035635
 NL=     17.320922574348 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600530961169
 ! edeltb =   0.276500D-07 hr (=   0.138250D-08 hr/atom ) ( iter =     244 )
 ---- iteration(total, ionic, elelctronic) =      245      10      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.1188975D-08
 !cdelt delta_charge(    245) =       0.14788123D-07
 TOTAL ENERGY FOR   245 -TH ITER=    -78.600530968323  edel =  -0.715393D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.883391950455 HA=    313.161770228586 XC=    -23.775473758531 LO=   -653.707044441128
 NL=     17.320931886294 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600530968323
 ! edeltb =  -0.715393D-08 hr (=  -0.357696D-09 hr/atom ) ( iter =     245 )
 ---- iteration(total, ionic, elelctronic) =      246      10      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.1173007D-08
 !cdelt delta_charge(    246) =       0.49214880D-08
 TOTAL ENERGY FOR   246 -TH ITER=    -78.600531030686  edel =  -0.623622D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.883404543158 HA=    313.162701659737 XC=    -23.775476919784 LO=   -653.707996477179
 NL=     17.320942997382 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600531030686
 ! edeltb =  -0.623622D-07 hr (=  -0.311811D-08 hr/atom ) ( iter =     246 )
 ---- iteration(total, ionic, elelctronic) =      247      10      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.9232599D-09
 !cdelt delta_charge(    247) =       0.28929115D-08
 TOTAL ENERGY FOR   247 -TH ITER=    -78.600531037030  edel =  -0.634390D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.883408600727 HA=    313.162635940801 XC=    -23.775478393213 LO=   -653.707936917213
 NL=     17.320946565868 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600531037030
 ! edeltb =  -0.634390D-08 hr (=  -0.317195D-09 hr/atom ) ( iter =     247 )
 ---- iteration(total, ionic, elelctronic) =      248      10      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.8573835D-09
 !cdelt delta_charge(    248) =       0.89807773D-09
 TOTAL ENERGY FOR   248 -TH ITER=    -78.600531048644  edel =  -0.116144D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.883397600051 HA=    313.162068836707 XC=    -23.775474011886 LO=   -653.707355897510
 NL=     17.320939257994 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600531048644
 ! edeltb =  -0.116144D-07 hr (=  -0.580722D-09 hr/atom ) ( iter =     248 )
 ---- iteration(total, ionic, elelctronic) =      249      10      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.7671883D-09
 !cdelt delta_charge(    249) =       0.75949425D-09
 TOTAL ENERGY FOR   249 -TH ITER=    -78.600531049104  edel =  -0.459636D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.883399239562 HA=    313.162097690185 XC=    -23.775474517839 LO=   -653.707385791868
 NL=     17.320939164856 EW=    238.515893166000 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600531049104
 ! edeltb =  -0.459636D-09 hr (=  -0.229818D-10 hr/atom ) ( iter =     249 )
 edeltb =  -0.4596D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.897280493891D-02
 !D forcmx =   0.897280493891D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    10     249 )
 !forc    1    4.658551    5.442000   11.820810   -0.001113    0.000000    0.005017
 !forc    2    8.866154    5.442000   10.664892   -0.005395    0.000000   -0.002163
 !forc    3    3.965362    1.814000    9.224494    0.002988    0.000000    0.001740
 !forc    4   10.819449    1.814000    9.116143    0.003781    0.000000   -0.003228
 !forc    5    0.220060    1.814000    6.761695   -0.008542    0.000000    0.002747
 !forc    6    7.214254    1.814000    6.221589    0.002502    0.000000   -0.002941
 !forc    7    0.014363    5.442000    4.109762    0.001075    0.000000    0.002483
 !forc    8    7.299342    5.442000    3.638904    0.000738    0.000000    0.001007
 !forc    9    3.497368    5.442000    1.321869   -0.000145    0.000000   -0.002503
 !forc   10   11.046115    5.442000    1.280817    0.000488    0.000000   -0.000712
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0787164104
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.237961340338D+03
  ! iteration_ionic =           11
 << CPU Time Consumption -- TOP  10 Subroutines (  249) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52350 40.98     560       1
   2  16           evolve_WFs_in_subspace     0.20860 16.33       2       2
   3  12              energy_eigen_values     0.10240  8.02       2       3
   4  22                    m_CD_softpart     0.08630  6.76       1       4
   5  26                 Vnonlocal_W_RMMn     0.07820  6.12       6       5
   6   8               m_XC_cal_potential     0.05060  3.96       2       6
   7  27         m_Force_term_drv_of_flmt     0.04640  3.63       1       7
   8  10                    betar_dot_WFs     0.03040  2.38       4       8
   9  15                 m_ES_Vnonlocal_W     0.01510  1.18       2       9
  10   9            modified_gram_schmidt     0.00990  0.78       2      10
 Total cputime of (  249 )-th iteration       1.27740 /   333.331 (sec.)
 ---- iteration(total, ionic, elelctronic) =      250      11       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    250) =       0.28636886D-04
 TOTAL ENERGY FOR   250 -TH ITER=    -79.208781241126  edel =  -0.608250D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.254768569008 HA=    314.304162941732 XC=    -23.803579247153 LO=   -654.254560072312
 NL=     17.329086229536 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -79.208781241126
 ! edeltb =  -0.608250D+00 hr (=  -0.304125D-01 hr/atom ) ( iter =     250 )
 << CPU Time Consumption -- TOP  10 Subroutines (  250) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.68670 34.14     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58390 29.03       4       2
   3  18         decide_correction_vector     0.47900 23.81       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24100 11.98       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.23480 11.67       2       5
   6  16           evolve_WFs_in_subspace     0.20960 10.42       2       6
   7  22                    m_CD_softpart     0.08820  4.38       1       7
   8  15                 m_ES_Vnonlocal_W     0.06300  3.13       8       8
   9   8               m_XC_cal_potential     0.04530  2.25       2       9
  10  10                    betar_dot_WFs     0.04510  2.24       6      10
 Total cputime of (  250 )-th iteration       2.01170 /   335.342 (sec.)
 ---- iteration(total, ionic, elelctronic) =      251      11       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    251) =       0.18697132D-04
 TOTAL ENERGY FOR   251 -TH ITER=    -78.550195414602  edel =   0.658586D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.793341426702 HA=    309.761568201931 XC=    -23.750274973726 LO=   -649.618263295554
 NL=     17.302092887983 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.550195414602
 ! edeltb =   0.658586D+00 hr (=   0.329293D-01 hr/atom ) ( iter =     251 )
 ---- iteration(total, ionic, elelctronic) =      252      11       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    252) =       0.11510481D-04
 TOTAL ENERGY FOR   252 -TH ITER=    -78.578215664814  edel =  -0.280203D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.804380089357 HA=    310.230646009688 XC=    -23.751211337385 LO=   -650.127299621524
 NL=     17.303928856986 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.578215664814
 ! edeltb =  -0.280203D-01 hr (=  -0.140101D-02 hr/atom ) ( iter =     252 )
 ---- iteration(total, ionic, elelctronic) =      253      11       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    253) =       0.62092608D-05
 TOTAL ENERGY FOR   253 -TH ITER=    -78.594168774455  edel =  -0.159531D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.817230037915 HA=    310.961751623305 XC=    -23.753764118189 LO=   -650.885287907798
 NL=     17.304561252249 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.594168774455
 ! edeltb =  -0.159531D-01 hr (=  -0.797655D-03 hr/atom ) ( iter =     253 )
 ---- iteration(total, ionic, elelctronic) =      254      11       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.7650812D-05
 !cdelt delta_charge(    254) =       0.17979642D-05
 TOTAL ENERGY FOR   254 -TH ITER=    -78.600720268455  edel =  -0.655149D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.824541480787 HA=    311.623886376688 XC=    -23.754583868307 LO=   -651.560332354782
 NL=     17.304427759097 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600720268455
 ! edeltb =  -0.655149D-02 hr (=  -0.327575D-03 hr/atom ) ( iter =     254 )
 << CPU Time Consumption -- TOP  10 Subroutines (  254) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52010 44.04     560       1
   2  16           evolve_WFs_in_subspace     0.20370 17.25       2       2
   3  12              energy_eigen_values     0.10170  8.61       2       3
   4  22                    m_CD_softpart     0.08430  7.14       1       4
   5  26                 Vnonlocal_W_RMMn     0.07570  6.41       6       5
   6   8               m_XC_cal_potential     0.04480  3.79       2       6
   7  10                    betar_dot_WFs     0.03000  2.54       4       7
   8  15                 m_ES_Vnonlocal_W     0.01630  1.38       2       8
   9   9            modified_gram_schmidt     0.00970  0.82       2       9
  10  23                    m_CD_hardpart     0.00340  0.29       1      10
 Total cputime of (  254 )-th iteration       1.18110 /   342.548 (sec.)
 ---- iteration(total, ionic, elelctronic) =      255      11       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.2616261D-05
 !cdelt delta_charge(    255) =       0.96032997D-06
 TOTAL ENERGY FOR   255 -TH ITER=    -78.601768981930  edel =  -0.104871D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.834527217246 HA=    311.953333462953 XC=    -23.758544696954 LO=   -651.900836025651
 NL=     17.308410722413 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.601768981930
 ! edeltb =  -0.104871D-02 hr (=  -0.524357D-04 hr/atom ) ( iter =     255 )
 ---- iteration(total, ionic, elelctronic) =      256      11       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.8715230D-06
 !cdelt delta_charge(    256) =       0.43766105D-06
 TOTAL ENERGY FOR   256 -TH ITER=    -78.602057213161  edel =  -0.288231D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.836573827617 HA=    312.068919985646 XC=    -23.759247674686 LO=   -652.018922160625
 NL=     17.309278470825 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602057213161
 ! edeltb =  -0.288231D-03 hr (=  -0.144116D-04 hr/atom ) ( iter =     256 )
 ---- iteration(total, ionic, elelctronic) =      257      11       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.4571786D-06
 !cdelt delta_charge(    257) =       0.55802751D-06
 TOTAL ENERGY FOR   257 -TH ITER=    -78.602321875485  edel =  -0.264662D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.839388881813 HA=    312.256532158892 XC=    -23.760141784839 LO=   -652.209872969555
 NL=     17.310431500142 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602321875485
 ! edeltb =  -0.264662D-03 hr (=  -0.132331D-04 hr/atom ) ( iter =     257 )
 ---- iteration(total, ionic, elelctronic) =      258      11       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.2683933D-06
 !cdelt delta_charge(    258) =       0.32514480D-06
 TOTAL ENERGY FOR   258 -TH ITER=    -78.602442513308  edel =  -0.120638D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.841457887888 HA=    312.368332977692 XC=    -23.760740187823 LO=   -652.323657552008
 NL=     17.310824022881 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602442513308
 ! edeltb =  -0.120638D-03 hr (=  -0.603189D-05 hr/atom ) ( iter =     258 )
 ---- iteration(total, ionic, elelctronic) =      259      11      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.1966875D-06
 !cdelt delta_charge(    259) =       0.26242696D-06
 TOTAL ENERGY FOR   259 -TH ITER=    -78.602496924059  edel =  -0.544108D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.843785508580 HA=    312.444350974234 XC=    -23.761619613059 LO=   -652.402524177307
 NL=     17.312170045431 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602496924059
 ! edeltb =  -0.544108D-04 hr (=  -0.272054D-05 hr/atom ) ( iter =     259 )
 ---- iteration(total, ionic, elelctronic) =      260      11      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.1003132D-06
 !cdelt delta_charge(    260) =       0.28912932D-06
 TOTAL ENERGY FOR   260 -TH ITER=    -78.602500759050  edel =  -0.383499D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.843735644506 HA=    312.460007003107 XC=    -23.761550832254 LO=   -652.417842387507
 NL=     17.311809475037 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602500759050
 ! edeltb =  -0.383499D-05 hr (=  -0.191750D-06 hr/atom ) ( iter =     260 )
 ---- iteration(total, ionic, elelctronic) =      261      11      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.7087975D-07
 !cdelt delta_charge(    261) =       0.35064160D-06
 TOTAL ENERGY FOR   261 -TH ITER=    -78.602510361104  edel =  -0.960205D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.844519772391 HA=    312.496573386314 XC=    -23.761827509397 LO=   -652.455252747263
 NL=     17.312136398789 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602510361104
 ! edeltb =  -0.960205D-05 hr (=  -0.480103D-06 hr/atom ) ( iter =     261 )
 ---- iteration(total, ionic, elelctronic) =      262      11      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.1895458D-06
 !cdelt delta_charge(    262) =       0.66557517D-06
 TOTAL ENERGY FOR   262 -TH ITER=    -78.602474022786  edel =   0.363383D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.847799108328 HA=    312.718056651741 XC=    -23.762997541874 LO=   -652.679856621749
 NL=     17.313184042705 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602474022786
 ! edeltb =   0.363383D-04 hr (=   0.181692D-05 hr/atom ) ( iter =     262 )
 ---- iteration(total, ionic, elelctronic) =      263      11      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.8945382D-07
 !cdelt delta_charge(    263) =       0.56431755D-06
 TOTAL ENERGY FOR   263 -TH ITER=    -78.602467156550  edel =   0.686624D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.849771145449 HA=    312.770713055692 XC=    -23.763764102123 LO=   -652.734935048784
 NL=     17.314407455153 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602467156550
 ! edeltb =   0.686624D-05 hr (=   0.343312D-06 hr/atom ) ( iter =     263 )
 ---- iteration(total, ionic, elelctronic) =      264      11      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.1692903D-06
 !cdelt delta_charge(    264) =       0.26284611D-06
 TOTAL ENERGY FOR   264 -TH ITER=    -78.602539641576  edel =  -0.724850D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.849274589819 HA=    312.558850571190 XC=    -23.763675629128 LO=   -652.523311241638
 NL=     17.314981730118 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602539641576
 ! edeltb =  -0.724850D-04 hr (=  -0.362425D-05 hr/atom ) ( iter =     264 )
 ---- iteration(total, ionic, elelctronic) =      265      11      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.4916033D-07
 !cdelt delta_charge(    265) =       0.31001823D-06
 TOTAL ENERGY FOR   265 -TH ITER=    -78.602526586172  edel =   0.130554D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.849622191812 HA=    312.525111046453 XC=    -23.763828588701 LO=   -652.489889130916
 NL=     17.315117557117 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602526586172
 ! edeltb =   0.130554D-04 hr (=   0.652770D-06 hr/atom ) ( iter =     265 )
 ---- iteration(total, ionic, elelctronic) =      266      11      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.3894986D-07
 !cdelt delta_charge(    266) =       0.31886049D-06
 TOTAL ENERGY FOR   266 -TH ITER=    -78.602494088343  edel =   0.324978D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.849482865902 HA=    312.446293722462 XC=    -23.763813515136 LO=   -652.410874464304
 NL=     17.315076964671 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602494088343
 ! edeltb =   0.324978D-04 hr (=   0.162489D-05 hr/atom ) ( iter =     266 )
 ---- iteration(total, ionic, elelctronic) =      267      11      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.1621888D-07
 !cdelt delta_charge(    267) =       0.30915416D-06
 TOTAL ENERGY FOR   267 -TH ITER=    -78.602504178050  edel =  -0.100897D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.850385694692 HA=    312.467418195413 XC=    -23.764160462161 LO=   -652.433014409446
 NL=     17.315526465389 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602504178050
 ! edeltb =  -0.100897D-04 hr (=  -0.504485D-06 hr/atom ) ( iter =     267 )
 ---- iteration(total, ionic, elelctronic) =      268      11      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.2786406D-07
 !cdelt delta_charge(    268) =       0.92385930D-07
 TOTAL ENERGY FOR   268 -TH ITER=    -78.602550369882  edel =  -0.461918D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.851035320256 HA=    312.585736727596 XC=    -23.764371505444 LO=   -652.551822372465
 NL=     17.315531122112 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602550369882
 ! edeltb =  -0.461918D-04 hr (=  -0.230959D-05 hr/atom ) ( iter =     268 )
 ---- iteration(total, ionic, elelctronic) =      269      11      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.2103283D-07
 !cdelt delta_charge(    269) =       0.71872277D-07
 TOTAL ENERGY FOR   269 -TH ITER=    -78.602552046196  edel =  -0.167631D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.851875104149 HA=    312.644378934793 XC=    -23.764686535092 LO=   -652.611261246952
 NL=     17.315801358842 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602552046196
 ! edeltb =  -0.167631D-05 hr (=  -0.838157D-07 hr/atom ) ( iter =     269 )
 ---- iteration(total, ionic, elelctronic) =      270      11      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.1330744D-07
 !cdelt delta_charge(    270) =       0.63951279D-07
 TOTAL ENERGY FOR   270 -TH ITER=    -78.602552443536  edel =  -0.397340D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.851734842827 HA=    312.644376437263 XC=    -23.764617250505 LO=   -652.611070281861
 NL=     17.315683470678 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602552443536
 ! edeltb =  -0.397340D-06 hr (=  -0.198670D-07 hr/atom ) ( iter =     270 )
 ---- iteration(total, ionic, elelctronic) =      271      11      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.7821628D-08
 !cdelt delta_charge(    271) =       0.57765552D-07
 TOTAL ENERGY FOR   271 -TH ITER=    -78.602552320060  edel =   0.123476D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.851941412495 HA=    312.648342240795 XC=    -23.764705193937 LO=   -652.615257154819
 NL=     17.315786037344 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602552320060
 ! edeltb =   0.123476D-06 hr (=   0.617381D-08 hr/atom ) ( iter =     271 )
 ---- iteration(total, ionic, elelctronic) =      272      11      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.5545323D-08
 !cdelt delta_charge(    272) =       0.33150084D-07
 TOTAL ENERGY FOR   272 -TH ITER=    -78.602553396458  edel =  -0.107640D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.851902631726 HA=    312.635745031469 XC=    -23.764695228284 LO=   -652.602651425126
 NL=     17.315805255694 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602553396458
 ! edeltb =  -0.107640D-05 hr (=  -0.538199D-07 hr/atom ) ( iter =     272 )
 ---- iteration(total, ionic, elelctronic) =      273      11      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.4396857D-08
 !cdelt delta_charge(    273) =       0.16191139D-07
 TOTAL ENERGY FOR   273 -TH ITER=    -78.602553734649  edel =  -0.338191D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.851900402957 HA=    312.629879613347 XC=    -23.764694665583 LO=   -652.596786855035
 NL=     17.315807431602 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602553734649
 ! edeltb =  -0.338191D-06 hr (=  -0.169095D-07 hr/atom ) ( iter =     273 )
 ---- iteration(total, ionic, elelctronic) =      274      11      25 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     25 -th iter (electronic)) =       0.3775818D-08
 !cdelt delta_charge(    274) =       0.42109260D-08
 TOTAL ENERGY FOR   274 -TH ITER=    -78.602553877327  edel =  -0.142678D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.851862802895 HA=    312.624506630280 XC=    -23.764680289924 LO=   -652.591373499258
 NL=     17.315790140617 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602553877327
 ! edeltb =  -0.142678D-06 hr (=  -0.713391D-08 hr/atom ) ( iter =     274 )
 ---- iteration(total, ionic, elelctronic) =      275      11      26 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     26 -th iter (electronic)) =       0.3380857D-08
 !cdelt delta_charge(    275) =       0.25890071D-08
 TOTAL ENERGY FOR   275 -TH ITER=    -78.602553903855  edel =  -0.265277D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.851814835329 HA=    312.621725273063 XC=    -23.764662018334 LO=   -652.588537126807
 NL=     17.315764794831 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602553903855
 ! edeltb =  -0.265277D-07 hr (=  -0.132639D-08 hr/atom ) ( iter =     275 )
 ---- iteration(total, ionic, elelctronic) =      276      11      27 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     27 -th iter (electronic)) =       0.3004393D-08
 !cdelt delta_charge(    276) =       0.30880964D-08
 TOTAL ENERGY FOR   276 -TH ITER=    -78.602553907131  edel =  -0.327587D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.851810719476 HA=    312.621455331004 XC=    -23.764660149231 LO=   -652.588261910112
 NL=     17.315761763669 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602553907131
 ! edeltb =  -0.327587D-08 hr (=  -0.163794D-09 hr/atom ) ( iter =     276 )
 ---- iteration(total, ionic, elelctronic) =      277      11      28 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     28 -th iter (electronic)) =       0.2764825D-08
 !cdelt delta_charge(    277) =       0.94173967D-09
 TOTAL ENERGY FOR   277 -TH ITER=    -78.602553910461  edel =  -0.332997D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.851813024340 HA=    312.621843747360 XC=    -23.764660880671 LO=   -652.588649124295
 NL=     17.315758984743 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602553910461
 ! edeltb =  -0.332997D-08 hr (=  -0.166499D-09 hr/atom ) ( iter =     277 )
 ---- iteration(total, ionic, elelctronic) =      278      11      29 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     29 -th iter (electronic)) =       0.2562630D-08
 !cdelt delta_charge(    278) =       0.64866902D-09
 TOTAL ENERGY FOR   278 -TH ITER=    -78.602553910962  edel =  -0.501203D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.851813295932 HA=    312.621926816584 XC=    -23.764661142018 LO=   -652.588732133743
 NL=     17.315758914220 EW=    237.961340338062 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602553910962
 ! edeltb =  -0.501203D-09 hr (=  -0.250601D-10 hr/atom ) ( iter =     278 )
 edeltb =  -0.5012D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.398987700300D-02
 !D forcmx =   0.398987700300D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    11     278 )
 !forc    1    4.639807    5.442000   11.897262   -0.001490    0.000000    0.000956
 !forc    2    8.814182    5.442000   10.622814   -0.003827    0.000000   -0.001128
 !forc    3    3.986006    1.814000    9.219878    0.002795    0.000000    0.002624
 !forc    4   10.818883    1.814000    9.111031    0.000968    0.000000   -0.001362
 !forc    5    0.182931    1.814000    6.786513   -0.002742    0.000000    0.002445
 !forc    6    7.249270    1.814000    6.187413   -0.000959    0.000000    0.001205
 !forc    7    0.028427    5.442000    4.144345   -0.000533    0.000000   -0.000723
 !forc    8    7.299927    5.442000    3.635718    0.001378    0.000000   -0.001886
 !forc    9    3.495158    5.442000    1.316164   -0.000698    0.000000   -0.001071
 !forc   10   11.056355    5.442000    1.284180    0.001449    0.000000    0.000319
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0673811639
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.237370453463D+03
  ! iteration_ionic =           12
 << CPU Time Consumption -- TOP  10 Subroutines (  278) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54310 42.22     560       1
   2  16           evolve_WFs_in_subspace     0.20740 16.12       2       2
   3  12              energy_eigen_values     0.10410  8.09       2       3
   4  22                    m_CD_softpart     0.09350  7.27       1       4
   5  26                 Vnonlocal_W_RMMn     0.08130  6.32       6       5
   6  27         m_Force_term_drv_of_flmt     0.04610  3.58       1       6
   7   8               m_XC_cal_potential     0.04590  3.57       2       7
   8  10                    betar_dot_WFs     0.02950  2.29       4       8
   9  15                 m_ES_Vnonlocal_W     0.01520  1.18       2       9
  10   9            modified_gram_schmidt     0.01070  0.83       2      10
 Total cputime of (  278 )-th iteration       1.28630 /   371.418 (sec.)
 ---- iteration(total, ionic, elelctronic) =      279      12       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    279) =       0.23925291D-04
 TOTAL ENERGY FOR   279 -TH ITER=    -79.237932595122  edel =  -0.635379D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.205910343107 HA=    312.928816304397 XC=    -23.778122601632 LO=   -652.271912658929
 NL=     17.306922555344 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -79.237932595122
 ! edeltb =  -0.635379D+00 hr (=  -0.317689D-01 hr/atom ) ( iter =     279 )
 << CPU Time Consumption -- TOP  10 Subroutines (  279) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.73300 35.73     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.61250 29.85       4       2
   3  18         decide_correction_vector     0.48990 23.88       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24350 11.87       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22930 11.18       2       5
   6  16           evolve_WFs_in_subspace     0.20550 10.02       2       6
   7  22                    m_CD_softpart     0.09220  4.49       1       7
   8  15                 m_ES_Vnonlocal_W     0.06600  3.22       8       8
   9  10                    betar_dot_WFs     0.04770  2.33       6       9
  10   8               m_XC_cal_potential     0.04420  2.15       2      10
 Total cputime of (  279 )-th iteration       2.05160 /   373.469 (sec.)
 ---- iteration(total, ionic, elelctronic) =      280      12       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    280) =       0.14335969D-04
 TOTAL ENERGY FOR   280 -TH ITER=    -78.562424472040  edel =   0.675508D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.758013385551 HA=    308.586282093323 XC=    -23.736838527569 LO=   -647.826553428835
 NL=     17.286218542901 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.562424472040
 ! edeltb =   0.675508D+00 hr (=   0.337754D-01 hr/atom ) ( iter =     280 )
 ---- iteration(total, ionic, elelctronic) =      281      12       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    281) =       0.89107774D-05
 TOTAL ENERGY FOR   281 -TH ITER=    -78.582644125275  edel =  -0.202197D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.767257971516 HA=    309.173044048160 XC=    -23.737854048934 LO=   -648.446081218573
 NL=     17.290535659965 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.582644125275
 ! edeltb =  -0.202197D-01 hr (=  -0.101098D-02 hr/atom ) ( iter =     281 )
 ---- iteration(total, ionic, elelctronic) =      282      12       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    282) =       0.49729696D-05
 TOTAL ENERGY FOR   282 -TH ITER=    -78.594790771745  edel =  -0.121466D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.780785516268 HA=    310.019115901872 XC=    -23.740844429189 LO=   -649.317682677570
 NL=     17.293381454284 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.594790771745
 ! edeltb =  -0.121466D-01 hr (=  -0.607332D-03 hr/atom ) ( iter =     282 )
 << CPU Time Consumption -- TOP  10 Subroutines (  282) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.75540 36.00     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.63560 30.29       4       2
   3  18         decide_correction_vector     0.52380 24.96       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24610 11.73       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.24540 11.70       2       5
   6  16           evolve_WFs_in_subspace     0.20620  9.83       2       6
   7  22                    m_CD_softpart     0.08630  4.11       1       7
   8  15                 m_ES_Vnonlocal_W     0.06820  3.25       8       8
   9   8               m_XC_cal_potential     0.04310  2.05       2       9
  10  10                    betar_dot_WFs     0.03190  1.52       4      10
 Total cputime of (  282 )-th iteration       2.09820 /   379.592 (sec.)
 ---- iteration(total, ionic, elelctronic) =      283      12       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.4039127D-05
 !cdelt delta_charge(    283) =       0.16537822D-05
 TOTAL ENERGY FOR   283 -TH ITER=    -78.601051481673  edel =  -0.626071D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.791379402570 HA=    310.923394022249 XC=    -23.742782301923 LO=   -650.239212813862
 NL=     17.295716746702 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.601051481673
 ! edeltb =  -0.626071D-02 hr (=  -0.313035D-03 hr/atom ) ( iter =     283 )
 << CPU Time Consumption -- TOP  10 Subroutines (  283) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.56250 43.35     560       1
   2  16           evolve_WFs_in_subspace     0.23970 18.47       2       2
   3  12              energy_eigen_values     0.10570  8.15       2       3
   4  26                 Vnonlocal_W_RMMn     0.09060  6.98       6       4
   5  22                    m_CD_softpart     0.08530  6.57       1       5
   6   8               m_XC_cal_potential     0.04320  3.33       2       6
   7  10                    betar_dot_WFs     0.03500  2.70       4       7
   8  15                 m_ES_Vnonlocal_W     0.01630  1.26       2       8
   9   9            modified_gram_schmidt     0.00980  0.76       2       9
  10  23                    m_CD_hardpart     0.00310  0.24       1      10
 Total cputime of (  283 )-th iteration       1.29750 /   380.889 (sec.)
 ---- iteration(total, ionic, elelctronic) =      284      12       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.1694480D-05
 !cdelt delta_charge(    284) =       0.77535358D-06
 TOTAL ENERGY FOR   284 -TH ITER=    -78.602319235878  edel =  -0.126775D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.800945049485 HA=    311.310955947859 XC=    -23.746544357825 LO=   -650.638885839609
 NL=     17.300756501621 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602319235878
 ! edeltb =  -0.126775D-02 hr (=  -0.633877D-04 hr/atom ) ( iter =     284 )
 << CPU Time Consumption -- TOP  10 Subroutines (  284) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53080 44.05     560       1
   2  16           evolve_WFs_in_subspace     0.21480 17.83       2       2
   3  12              energy_eigen_values     0.10460  8.68       2       3
   4  22                    m_CD_softpart     0.09110  7.56       1       4
   5  26                 Vnonlocal_W_RMMn     0.07760  6.44       6       5
   6   8               m_XC_cal_potential     0.04710  3.91       2       6
   7  10                    betar_dot_WFs     0.02930  2.43       4       7
   8  15                 m_ES_Vnonlocal_W     0.01580  1.31       2       8
   9   9            modified_gram_schmidt     0.01040  0.86       2       9
  10  23                    m_CD_hardpart     0.00300  0.25       1      10
 Total cputime of (  284 )-th iteration       1.20500 /   382.094 (sec.)
 ---- iteration(total, ionic, elelctronic) =      285      12       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.7391888D-06
 !cdelt delta_charge(    285) =       0.46576501D-06
 TOTAL ENERGY FOR   285 -TH ITER=    -78.602780515554  edel =  -0.461280D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.804459729889 HA=    311.526149911733 XC=    -23.747747209528 LO=   -650.858328208544
 NL=     17.302231798306 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602780515554
 ! edeltb =  -0.461280D-03 hr (=  -0.230640D-04 hr/atom ) ( iter =     285 )
 ---- iteration(total, ionic, elelctronic) =      286      12       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.4527673D-06
 !cdelt delta_charge(    286) =       0.38710945D-06
 TOTAL ENERGY FOR   286 -TH ITER=    -78.603044012158  edel =  -0.263497D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.807926261517 HA=    311.734917039567 XC=    -23.748955649482 LO=   -651.071173736472
 NL=     17.303788610121 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603044012158
 ! edeltb =  -0.263497D-03 hr (=  -0.131748D-04 hr/atom ) ( iter =     286 )
 ---- iteration(total, ionic, elelctronic) =      287      12       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.2897829D-06
 !cdelt delta_charge(    287) =       0.28972017D-06
 TOTAL ENERGY FOR   287 -TH ITER=    -78.603138467202  edel =  -0.944550D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.810658845735 HA=    311.866086003953 XC=    -23.749819201556 LO=   -651.205232574154
 NL=     17.304714996230 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603138467202
 ! edeltb =  -0.944550D-04 hr (=  -0.472275D-05 hr/atom ) ( iter =     287 )
 << CPU Time Consumption -- TOP  10 Subroutines (  287) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54840 44.06     560       1
   2  16           evolve_WFs_in_subspace     0.22670 18.21       2       2
   3  12              energy_eigen_values     0.10340  8.31       2       3
   4  22                    m_CD_softpart     0.09250  7.43       1       4
   5  26                 Vnonlocal_W_RMMn     0.07890  6.34       6       5
   6   8               m_XC_cal_potential     0.04230  3.40       2       6
   7  10                    betar_dot_WFs     0.03060  2.46       4       7
   8  15                 m_ES_Vnonlocal_W     0.01700  1.37       2       8
   9   9            modified_gram_schmidt     0.01260  1.01       2       9
  10  23                    m_CD_hardpart     0.00360  0.29       1      10
 Total cputime of (  287 )-th iteration       1.24470 /   385.747 (sec.)
 ---- iteration(total, ionic, elelctronic) =      288      12      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.1797047D-06
 !cdelt delta_charge(    288) =       0.22869927D-06
 TOTAL ENERGY FOR   288 -TH ITER=    -78.603163109944  edel =  -0.246427D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.812576199310 HA=    311.890144397293 XC=    -23.750581221264 LO=   -651.231758776538
 NL=     17.306002828664 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603163109944
 ! edeltb =  -0.246427D-04 hr (=  -0.123214D-05 hr/atom ) ( iter =     288 )
 ---- iteration(total, ionic, elelctronic) =      289      12      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.1000546D-06
 !cdelt delta_charge(    289) =       0.22432150D-06
 TOTAL ENERGY FOR   289 -TH ITER=    -78.603184198763  edel =  -0.210888D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.814538228197 HA=    311.941828232115 XC=    -23.751295533212 LO=   -651.285815181519
 NL=     17.307106593065 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603184198763
 ! edeltb =  -0.210888D-04 hr (=  -0.105444D-05 hr/atom ) ( iter =     289 )
 ---- iteration(total, ionic, elelctronic) =      290      12      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.9999280D-07
 !cdelt delta_charge(    290) =       0.17480200D-06
 TOTAL ENERGY FOR   290 -TH ITER=    -78.603185258343  edel =  -0.105958D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.815990114926 HA=    311.929028177994 XC=    -23.751845246109 LO=   -651.274513659916
 NL=     17.307701892173 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603185258343
 ! edeltb =  -0.105958D-05 hr (=  -0.529790D-07 hr/atom ) ( iter =     290 )
 ---- iteration(total, ionic, elelctronic) =      291      12      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.4663029D-07
 !cdelt delta_charge(    291) =       0.17078761D-06
 TOTAL ENERGY FOR   291 -TH ITER=    -78.603192422384  edel =  -0.716404D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.817284337754 HA=    311.954214017621 XC=    -23.752355402832 LO=   -651.301035383030
 NL=     17.308246545512 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603192422384
 ! edeltb =  -0.716404D-05 hr (=  -0.358202D-06 hr/atom ) ( iter =     291 )
 << CPU Time Consumption -- TOP  10 Subroutines (  291) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.58590 44.75     560       1
   2  16           evolve_WFs_in_subspace     0.20320 15.52       2       2
   3  22                    m_CD_softpart     0.11820  9.03       1       3
   4  12              energy_eigen_values     0.11790  9.00       2       4
   5  26                 Vnonlocal_W_RMMn     0.08100  6.19       6       5
   6   8               m_XC_cal_potential     0.05930  4.53       2       6
   7  10                    betar_dot_WFs     0.03130  2.39       4       7
   8  15                 m_ES_Vnonlocal_W     0.01810  1.38       2       8
   9   9            modified_gram_schmidt     0.01180  0.90       2       9
  10  25                   m_CD_mix_pulay     0.00680  0.52       1      10
 Total cputime of (  291 )-th iteration       1.30940 /   390.733 (sec.)
 ---- iteration(total, ionic, elelctronic) =      292      12      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.4643320D-07
 !cdelt delta_charge(    292) =       0.13140623D-06
 TOTAL ENERGY FOR   292 -TH ITER=    -78.603202558822  edel =  -0.101364D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.818170786168 HA=    312.003337031680 XC=    -23.752698123302 LO=   -651.350909748376
 NL=     17.308444032418 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603202558822
 ! edeltb =  -0.101364D-04 hr (=  -0.506822D-06 hr/atom ) ( iter =     292 )
 << CPU Time Consumption -- TOP  10 Subroutines (  292) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.58090 42.61     560       1
   2  16           evolve_WFs_in_subspace     0.30420 22.31       2       2
   3  12              energy_eigen_values     0.10090  7.40       2       3
   4  26                 Vnonlocal_W_RMMn     0.09360  6.87       6       4
   5  22                    m_CD_softpart     0.08730  6.40       1       5
   6   8               m_XC_cal_potential     0.04550  3.34       2       6
   7  10                    betar_dot_WFs     0.03520  2.58       4       7
   8  15                 m_ES_Vnonlocal_W     0.02050  1.50       2       8
   9   9            modified_gram_schmidt     0.01010  0.74       2       9
  10  25                   m_CD_mix_pulay     0.00520  0.38       1      10
 Total cputime of (  292 )-th iteration       1.36340 /   392.097 (sec.)
 ---- iteration(total, ionic, elelctronic) =      293      12      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.3058141D-07
 !cdelt delta_charge(    293) =       0.82131282D-07
 TOTAL ENERGY FOR   293 -TH ITER=    -78.603205410804  edel =  -0.285198D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.819510641892 HA=    312.044633142343 XC=    -23.753186566107 LO=   -651.393772492616
 NL=     17.309156401094 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603205410804
 ! edeltb =  -0.285198D-05 hr (=  -0.142599D-06 hr/atom ) ( iter =     293 )
 ---- iteration(total, ionic, elelctronic) =      294      12      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.2690438D-07
 !cdelt delta_charge(    294) =       0.46042671D-07
 TOTAL ENERGY FOR   294 -TH ITER=    -78.603205526101  edel =  -0.115296D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.819716656091 HA=    312.057341924766 XC=    -23.753285561959 LO=   -651.406594155402
 NL=     17.309162147814 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603205526101
 ! edeltb =  -0.115296D-06 hr (=  -0.576482D-08 hr/atom ) ( iter =     294 )
 << CPU Time Consumption -- TOP  10 Subroutines (  294) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55880 44.85     560       1
   2  16           evolve_WFs_in_subspace     0.21490 17.25       2       2
   3  12              energy_eigen_values     0.10670  8.56       2       3
   4  22                    m_CD_softpart     0.08850  7.10       1       4
   5  26                 Vnonlocal_W_RMMn     0.08010  6.43       6       5
   6   8               m_XC_cal_potential     0.04440  3.56       2       6
   7  10                    betar_dot_WFs     0.03160  2.54       4       7
   8  15                 m_ES_Vnonlocal_W     0.01640  1.32       2       8
   9   9            modified_gram_schmidt     0.00980  0.79       2       9
  10  25                   m_CD_mix_pulay     0.00660  0.53       1      10
 Total cputime of (  294 )-th iteration       1.24580 /   394.681 (sec.)
 ---- iteration(total, ionic, elelctronic) =      295      12      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.1830944D-07
 !cdelt delta_charge(    295) =       0.28359506D-07
 TOTAL ENERGY FOR   295 -TH ITER=    -78.603205714222  edel =  -0.188121D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.819864391178 HA=    312.059118416278 XC=    -23.753344717648 LO=   -651.408525203450
 NL=     17.309227936830 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603205714222
 ! edeltb =  -0.188121D-06 hr (=  -0.940605D-08 hr/atom ) ( iter =     295 )
 ---- iteration(total, ionic, elelctronic) =      296      12      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.1433223D-07
 !cdelt delta_charge(    296) =       0.14261028D-07
 TOTAL ENERGY FOR   296 -TH ITER=    -78.603206076787  edel =  -0.362565D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.819787959640 HA=    312.047192678558 XC=    -23.753317789861 LO=   -651.396468934842
 NL=     17.309146547127 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603206076787
 ! edeltb =  -0.362565D-06 hr (=  -0.181283D-07 hr/atom ) ( iter =     296 )
 ---- iteration(total, ionic, elelctronic) =      297      12      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.1047108D-07
 !cdelt delta_charge(    297) =       0.11047342D-07
 TOTAL ENERGY FOR   297 -TH ITER=    -78.603206130766  edel =  -0.539790D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.819845360021 HA=    312.048142056317 XC=    -23.753341229710 LO=   -651.397473730862
 NL=     17.309167950877 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603206130766
 ! edeltb =  -0.539790D-07 hr (=  -0.269895D-08 hr/atom ) ( iter =     297 )
 << CPU Time Consumption -- TOP  10 Subroutines (  297) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.56030 43.24     560       1
   2  16           evolve_WFs_in_subspace     0.26780 20.67       2       2
   3  12              energy_eigen_values     0.10950  8.45       2       3
   4  22                    m_CD_softpart     0.08570  6.61       1       4
   5  26                 Vnonlocal_W_RMMn     0.08350  6.44       6       5
   6   8               m_XC_cal_potential     0.04580  3.53       2       6
   7  10                    betar_dot_WFs     0.03650  2.82       4       7
   8  15                 m_ES_Vnonlocal_W     0.01550  1.20       2       8
   9   9            modified_gram_schmidt     0.01360  1.05       2       9
  10  25                   m_CD_mix_pulay     0.00780  0.60       1      10
 Total cputime of (  297 )-th iteration       1.29590 /   398.501 (sec.)
 ---- iteration(total, ionic, elelctronic) =      298      12      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.9033644D-08
 !cdelt delta_charge(    298) =       0.59117840D-08
 TOTAL ENERGY FOR   298 -TH ITER=    -78.603206188246  edel =  -0.574802D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.819841106900 HA=    312.046382367487 XC=    -23.753333900557 LO=   -651.395707749152
 NL=     17.309158524485 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603206188246
 ! edeltb =  -0.574802D-07 hr (=  -0.287401D-08 hr/atom ) ( iter =     298 )
 ---- iteration(total, ionic, elelctronic) =      299      12      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.7497773D-08
 !cdelt delta_charge(    299) =       0.42658147D-08
 TOTAL ENERGY FOR   299 -TH ITER=    -78.603206199329  edel =  -0.110825D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.819857067392 HA=    312.045840011490 XC=    -23.753339581084 LO=   -651.395179477835
 NL=     17.309162318119 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603206199329
 ! edeltb =  -0.110825D-07 hr (=  -0.554124D-09 hr/atom ) ( iter =     299 )
 ---- iteration(total, ionic, elelctronic) =      300      12      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.6694135D-08
 !cdelt delta_charge(    300) =       0.34434943D-08
 TOTAL ENERGY FOR   300 -TH ITER=    -78.603206224764  edel =  -0.254354D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.819851362480 HA=    312.046251502079 XC=    -23.753338144987 LO=   -651.395577358747
 NL=     17.309152951820 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603206224764
 ! edeltb =  -0.254354D-07 hr (=  -0.127177D-08 hr/atom ) ( iter =     300 )
 ---- iteration(total, ionic, elelctronic) =      301      12      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.5999238D-08
 !cdelt delta_charge(    301) =       0.14797621D-08
 TOTAL ENERGY FOR   301 -TH ITER=    -78.603206237829  edel =  -0.130651D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.819860199417 HA=    312.047221354536 XC=    -23.753340250612 LO=   -651.396556287011
 NL=     17.309155283250 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603206237829
 ! edeltb =  -0.130651D-07 hr (=  -0.653253D-09 hr/atom ) ( iter =     301 )
 << CPU Time Consumption -- TOP  10 Subroutines (  301) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54880 44.33     560       1
   2  16           evolve_WFs_in_subspace     0.20820 16.82       2       2
   3  12              energy_eigen_values     0.11370  9.18       2       3
   4  22                    m_CD_softpart     0.09350  7.55       1       4
   5  26                 Vnonlocal_W_RMMn     0.07940  6.41       6       5
   6   8               m_XC_cal_potential     0.04410  3.56       2       6
   7  10                    betar_dot_WFs     0.03360  2.71       4       7
   8  15                 m_ES_Vnonlocal_W     0.01800  1.45       2       8
   9   9            modified_gram_schmidt     0.01260  1.02       2       9
  10  25                   m_CD_mix_pulay     0.00780  0.63       1      10
 Total cputime of (  301 )-th iteration       1.23800 /   403.564 (sec.)
 ---- iteration(total, ionic, elelctronic) =      302      12      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.5417924D-08
 !cdelt delta_charge(    302) =       0.10845123D-08
 TOTAL ENERGY FOR   302 -TH ITER=    -78.603206235979  edel =   0.184967D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.819855957988 HA=    312.047181459174 XC=    -23.753337853390 LO=   -651.396510701916
 NL=     17.309151439574 EW=    237.370453462590 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603206235979
 ! edeltb =   0.184967D-08 hr (=   0.924835D-10 hr/atom ) ( iter =     302 )
 edeltb =   0.1850D-08 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.290083503207D-02
 !D forcmx =   0.290083503207D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    12     302 )
 !forc    1    4.602466    5.442000   11.951638   -0.000233    0.000000   -0.000968
 !forc    2    8.756863    5.442000   10.587392   -0.001899    0.000000   -0.000172
 !forc    3    4.012317    1.814000    9.229104    0.001389    0.000000    0.002509
 !forc    4   10.822951    1.814000    9.113332   -0.001478    0.000000   -0.000607
 !forc    5    0.186246    1.814000    6.810858   -0.001244    0.000000    0.001910
 !forc    6    7.263463    1.814000    6.166040   -0.001456    0.000000    0.002509
 !forc    7    0.036308    5.442000    4.173288   -0.000956    0.000000   -0.001929
 !forc    8    7.304815    5.442000    3.617045    0.001080    0.000000   -0.002275
 !forc    9    3.482164    5.442000    1.314807   -0.000353    0.000000   -0.000480
 !forc   10   11.077972    5.442000    1.284699    0.001340    0.000000    0.000891
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0225022240
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.237163925320D+03
  ! iteration_ionic =           13
 << CPU Time Consumption -- TOP  10 Subroutines (  302) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54790 41.68     560       1
   2  16           evolve_WFs_in_subspace     0.20920 15.91       2       2
   3  12              energy_eigen_values     0.10280  7.82       2       3
   4  22                    m_CD_softpart     0.09020  6.86       1       4
   5  26                 Vnonlocal_W_RMMn     0.08030  6.11       6       5
   6   8               m_XC_cal_potential     0.04730  3.60       2       6
   7  27         m_Force_term_drv_of_flmt     0.04630  3.52       1       7
   8  10                    betar_dot_WFs     0.03010  2.29       4       8
   9  15                 m_ES_Vnonlocal_W     0.01580  1.20       2       9
  10   9            modified_gram_schmidt     0.00950  0.72       2      10
 Total cputime of (  302 )-th iteration       1.31450 /   404.879 (sec.)
 ---- iteration(total, ionic, elelctronic) =      303      13       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    303) =       0.75755266D-05
 TOTAL ENERGY FOR   303 -TH ITER=    -78.813115382871  edel =  -0.209909D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.605455494197 HA=    311.795138178717 XC=    -23.750774506448 LO=   -650.920576590685
 NL=     17.293716721430 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.813115382871
 ! edeltb =  -0.209909D+00 hr (=  -0.104955D-01 hr/atom ) ( iter =     303 )
 << CPU Time Consumption -- TOP  10 Subroutines (  303) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.73840 35.85     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59530 28.90       4       2
   3  18         decide_correction_vector     0.50520 24.53       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24660 11.97       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22950 11.14       2       5
   6  16           evolve_WFs_in_subspace     0.21140 10.26       2       6
   7  22                    m_CD_softpart     0.08810  4.28       1       7
   8  15                 m_ES_Vnonlocal_W     0.06730  3.27       8       8
   9   8               m_XC_cal_potential     0.04970  2.41       2       9
  10  10                    betar_dot_WFs     0.04640  2.25       6      10
 Total cputime of (  303 )-th iteration       2.05970 /   406.938 (sec.)
 ---- iteration(total, ionic, elelctronic) =      304      13       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    304) =       0.45771324D-05
 TOTAL ENERGY FOR   304 -TH ITER=    -78.596538840068  edel =   0.216577D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.791635997625 HA=    310.369120186736 XC=    -23.744947402002 LO=   -649.474319965224
 NL=     17.298047022879 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.596538840068
 ! edeltb =   0.216577D+00 hr (=   0.108288D-01 hr/atom ) ( iter =     304 )
 ---- iteration(total, ionic, elelctronic) =      305      13       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    305) =       0.28468660D-05
 TOTAL ENERGY FOR   305 -TH ITER=    -78.600112334089  edel =  -0.357349D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.794321921136 HA=    310.706976872503 XC=    -23.745168328139 LO=   -649.819826774131
 NL=     17.299658654623 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600112334089
 ! edeltb =  -0.357349D-02 hr (=  -0.178675D-03 hr/atom ) ( iter =     305 )
 ---- iteration(total, ionic, elelctronic) =      306      13       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.6417250D-06
 !cdelt delta_charge(    306) =       0.16851757D-05
 TOTAL ENERGY FOR   306 -TH ITER=    -78.601907121895  edel =  -0.179479D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.797293525094 HA=    311.024555187314 XC=    -23.745678309788 LO=   -650.142376325573
 NL=     17.300373481141 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.601907121895
 ! edeltb =  -0.179479D-02 hr (=  -0.897394D-04 hr/atom ) ( iter =     306 )
 << CPU Time Consumption -- TOP  10 Subroutines (  306) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54900 44.38     560       1
   2  16           evolve_WFs_in_subspace     0.21080 17.04       2       2
   3  12              energy_eigen_values     0.10260  8.29       2       3
   4  22                    m_CD_softpart     0.08910  7.20       1       4
   5  26                 Vnonlocal_W_RMMn     0.08460  6.84       6       5
   6   8               m_XC_cal_potential     0.04570  3.69       2       6
   7  10                    betar_dot_WFs     0.02970  2.40       4       7
   8  15                 m_ES_Vnonlocal_W     0.01580  1.28       2       8
   9   9            modified_gram_schmidt     0.01050  0.85       2       9
  10  23                    m_CD_hardpart     0.00340  0.27       1      10
 Total cputime of (  306 )-th iteration       1.23710 /   412.219 (sec.)
 ---- iteration(total, ionic, elelctronic) =      307      13       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.7310298D-06
 !cdelt delta_charge(    307) =       0.59036069D-06
 TOTAL ENERGY FOR   307 -TH ITER=    -78.603024200738  edel =  -0.111708D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.800948430340 HA=    311.424096324347 XC=    -23.746457974630 LO=   -650.547083354255
 NL=     17.301547053542 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603024200738
 ! edeltb =  -0.111708D-02 hr (=  -0.558539D-04 hr/atom ) ( iter =     307 )
 ---- iteration(total, ionic, elelctronic) =      308      13       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.3838891D-06
 !cdelt delta_charge(    308) =       0.33313159D-06
 TOTAL ENERGY FOR   308 -TH ITER=    -78.603248256079  edel =  -0.224055D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.803877151831 HA=    311.606601464577 XC=    -23.747617242517 LO=   -650.733499971138
 NL=     17.303465021250 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603248256079
 ! edeltb =  -0.224055D-03 hr (=  -0.112028D-04 hr/atom ) ( iter =     308 )
 << CPU Time Consumption -- TOP  10 Subroutines (  308) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53670 44.39     560       1
   2  16           evolve_WFs_in_subspace     0.20610 17.05       2       2
   3  12              energy_eigen_values     0.10510  8.69       2       3
   4  22                    m_CD_softpart     0.08400  6.95       1       4
   5  26                 Vnonlocal_W_RMMn     0.07840  6.48       6       5
   6   8               m_XC_cal_potential     0.04220  3.49       2       6
   7  10                    betar_dot_WFs     0.02930  2.42       4       7
   8  15                 m_ES_Vnonlocal_W     0.01590  1.32       2       8
   9   9            modified_gram_schmidt     0.00940  0.78       2       9
  10  23                    m_CD_hardpart     0.00360  0.30       1      10
 Total cputime of (  308 )-th iteration       1.20910 /   414.676 (sec.)
 ---- iteration(total, ionic, elelctronic) =      309      13       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.1426083D-06
 !cdelt delta_charge(    309) =       0.14732469D-06
 TOTAL ENERGY FOR   309 -TH ITER=    -78.603278061059  edel =  -0.298050D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.804836436903 HA=    311.643002728727 XC=    -23.748021786563 LO=   -650.770893315322
 NL=     17.303872555279 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603278061059
 ! edeltb =  -0.298050D-04 hr (=  -0.149025D-05 hr/atom ) ( iter =     309 )
 << CPU Time Consumption -- TOP  10 Subroutines (  309) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.56440 44.18     560       1
   2  16           evolve_WFs_in_subspace     0.22300 17.46       2       2
   3  12              energy_eigen_values     0.11360  8.89       2       3
   4  22                    m_CD_softpart     0.08890  6.96       1       4
   5  26                 Vnonlocal_W_RMMn     0.08310  6.51       6       5
   6   8               m_XC_cal_potential     0.04650  3.64       2       6
   7  10                    betar_dot_WFs     0.03080  2.41       4       7
   8  15                 m_ES_Vnonlocal_W     0.01610  1.26       2       8
   9   9            modified_gram_schmidt     0.01040  0.81       2       9
  10  23                    m_CD_hardpart     0.00340  0.27       1      10
 Total cputime of (  309 )-th iteration       1.27740 /   415.954 (sec.)
 ---- iteration(total, ionic, elelctronic) =      310      13       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.7930737D-07
 !cdelt delta_charge(    310) =       0.16575932D-06
 TOTAL ENERGY FOR   310 -TH ITER=    -78.603311716495  edel =  -0.336554D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.806203183202 HA=    311.708025238032 XC=    -23.748518748908 LO=   -650.837420430357
 NL=     17.304473721617 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603311716495
 ! edeltb =  -0.336554D-04 hr (=  -0.168277D-05 hr/atom ) ( iter =     310 )
 << CPU Time Consumption -- TOP  10 Subroutines (  310) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55150 45.20     560       1
   2  16           evolve_WFs_in_subspace     0.21640 17.73       2       2
   3  12              energy_eigen_values     0.10750  8.81       2       3
   4  22                    m_CD_softpart     0.09460  7.75       1       4
   5  26                 Vnonlocal_W_RMMn     0.08010  6.56       6       5
   6   8               m_XC_cal_potential     0.04470  3.66       2       6
   7  10                    betar_dot_WFs     0.03070  2.52       4       7
   8  15                 m_ES_Vnonlocal_W     0.01580  1.29       2       8
   9   9            modified_gram_schmidt     0.00940  0.77       2       9
  10  23                    m_CD_hardpart     0.00350  0.29       1      10
 Total cputime of (  310 )-th iteration       1.22020 /   417.174 (sec.)
 ---- iteration(total, ionic, elelctronic) =      311      13       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.5627121D-07
 !cdelt delta_charge(    311) =       0.10627419D-06
 TOTAL ENERGY FOR   311 -TH ITER=    -78.603333188104  edel =  -0.214716D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.807379273696 HA=    311.777583872385 XC=    -23.748870252867 LO=   -650.908216781078
 NL=     17.304865379842 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603333188104
 ! edeltb =  -0.214716D-04 hr (=  -0.107358D-05 hr/atom ) ( iter =     311 )
 << CPU Time Consumption -- TOP  10 Subroutines (  311) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55770 43.90     560       1
   2  16           evolve_WFs_in_subspace     0.23480 18.48       2       2
   3  12              energy_eigen_values     0.10320  8.12       2       3
   4  26                 Vnonlocal_W_RMMn     0.09120  7.18       6       4
   5  22                    m_CD_softpart     0.08880  6.99       1       5
   6   8               m_XC_cal_potential     0.04360  3.43       2       6
   7  10                    betar_dot_WFs     0.03090  2.43       4       7
   8  15                 m_ES_Vnonlocal_W     0.01680  1.32       2       8
   9   9            modified_gram_schmidt     0.01030  0.81       2       9
  10  23                    m_CD_hardpart     0.00370  0.29       1      10
 Total cputime of (  311 )-th iteration       1.27040 /   418.444 (sec.)
 ---- iteration(total, ionic, elelctronic) =      312      13      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.3525212D-07
 !cdelt delta_charge(    312) =       0.85949365D-07
 TOTAL ENERGY FOR   312 -TH ITER=    -78.603338232907  edel =  -0.504480D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.808089989090 HA=    311.798604149817 XC=    -23.749148418511 LO=   -650.930121950901
 NL=     17.305312677681 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603338232907
 ! edeltb =  -0.504480D-05 hr (=  -0.252240D-06 hr/atom ) ( iter =     312 )
 << CPU Time Consumption -- TOP  10 Subroutines (  312) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54790 44.92     560       1
   2  16           evolve_WFs_in_subspace     0.20490 16.80       2       2
   3  12              energy_eigen_values     0.10310  8.45       2       3
   4  22                    m_CD_softpart     0.08600  7.05       1       4
   5  26                 Vnonlocal_W_RMMn     0.07920  6.49       6       5
   6   8               m_XC_cal_potential     0.04330  3.55       2       6
   7  10                    betar_dot_WFs     0.03080  2.53       4       7
   8  15                 m_ES_Vnonlocal_W     0.01650  1.35       2       8
   9   9            modified_gram_schmidt     0.01060  0.87       2       9
  10  23                    m_CD_hardpart     0.00330  0.27       1      10
 Total cputime of (  312 )-th iteration       1.21980 /   419.664 (sec.)
 ---- iteration(total, ionic, elelctronic) =      313      13      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.2227122D-07
 !cdelt delta_charge(    313) =       0.82281536D-07
 TOTAL ENERGY FOR   313 -TH ITER=    -78.603340578867  edel =  -0.234596D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.808683904778 HA=    311.819338958736 XC=    -23.749357481127 LO=   -650.951556381876
 NL=     17.305625100704 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603340578867
 ! edeltb =  -0.234596D-05 hr (=  -0.117298D-06 hr/atom ) ( iter =     313 )
 ---- iteration(total, ionic, elelctronic) =      314      13      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.2755312D-07
 !cdelt delta_charge(    314) =       0.81448988D-07
 TOTAL ENERGY FOR   314 -TH ITER=    -78.603340688168  edel =  -0.109302D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.809428574836 HA=    311.801322832080 XC=    -23.749672607850 LO=   -650.934468986488
 NL=     17.306124179335 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603340688168
 ! edeltb =  -0.109302D-06 hr (=  -0.546508D-08 hr/atom ) ( iter =     314 )
 << CPU Time Consumption -- TOP  10 Subroutines (  314) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.60210 43.71     560       1
   2  16           evolve_WFs_in_subspace     0.27010 19.61       2       2
   3  12              energy_eigen_values     0.11150  8.09       2       3
   4  26                 Vnonlocal_W_RMMn     0.09440  6.85       6       4
   5  22                    m_CD_softpart     0.08540  6.20       1       5
   6   8               m_XC_cal_potential     0.04330  3.14       2       6
   7  10                    betar_dot_WFs     0.03780  2.74       4       7
   8  15                 m_ES_Vnonlocal_W     0.02370  1.72       2       8
   9   9            modified_gram_schmidt     0.01040  0.75       2       9
  10  23                    m_CD_hardpart     0.00390  0.28       1      10
 Total cputime of (  314 )-th iteration       1.37750 /   422.239 (sec.)
 ---- iteration(total, ionic, elelctronic) =      315      13      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.1063429D-07
 !cdelt delta_charge(    315) =       0.74788356D-07
 TOTAL ENERGY FOR   315 -TH ITER=    -78.603340601183  edel =   0.869852D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.809686712918 HA=    311.801500438219 XC=    -23.749768456013 LO=   -650.934889260429
 NL=     17.306204644203 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603340601183
 ! edeltb =   0.869852D-07 hr (=   0.434926D-08 hr/atom ) ( iter =     315 )
 << CPU Time Consumption -- TOP  10 Subroutines (  315) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.58260 45.41     560       1
   2  16           evolve_WFs_in_subspace     0.20240 15.78       2       2
   3  12              energy_eigen_values     0.13080 10.20       2       3
   4  22                    m_CD_softpart     0.10620  8.28       1       4
   5  26                 Vnonlocal_W_RMMn     0.08290  6.46       6       5
   6   8               m_XC_cal_potential     0.04300  3.35       2       6
   7  10                    betar_dot_WFs     0.03150  2.46       4       7
   8  15                 m_ES_Vnonlocal_W     0.01590  1.24       2       8
   9   9            modified_gram_schmidt     0.00960  0.75       2       9
  10  25                   m_CD_mix_pulay     0.00490  0.38       1      10
 Total cputime of (  315 )-th iteration       1.28290 /   423.522 (sec.)
 ---- iteration(total, ionic, elelctronic) =      316      13      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.1548651D-07
 !cdelt delta_charge(    316) =       0.62426556D-07
 TOTAL ENERGY FOR   316 -TH ITER=    -78.603343545689  edel =  -0.294451D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.810089707353 HA=    311.831198567008 XC=    -23.749901686116 LO=   -650.964909088427
 NL=     17.306253634574 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603343545689
 ! edeltb =  -0.294451D-05 hr (=  -0.147225D-06 hr/atom ) ( iter =     316 )
 << CPU Time Consumption -- TOP  10 Subroutines (  316) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53550 43.31     560       1
   2  16           evolve_WFs_in_subspace     0.21220 17.16       2       2
   3  12              energy_eigen_values     0.10390  8.40       2       3
   4  22                    m_CD_softpart     0.09220  7.46       1       4
   5  26                 Vnonlocal_W_RMMn     0.08740  7.07       6       5
   6   8               m_XC_cal_potential     0.05150  4.16       2       6
   7  10                    betar_dot_WFs     0.03050  2.47       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.26       2       8
   9   9            modified_gram_schmidt     0.01000  0.81       2       9
  10  25                   m_CD_mix_pulay     0.00850  0.69       1      10
 Total cputime of (  316 )-th iteration       1.23650 /   424.758 (sec.)
 ---- iteration(total, ionic, elelctronic) =      317      13      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.8024652D-08
 !cdelt delta_charge(    317) =       0.47540124D-07
 TOTAL ENERGY FOR   317 -TH ITER=    -78.603343896068  edel =  -0.350379D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.810365578880 HA=    311.839705304416 XC=    -23.750002069692 LO=   -650.973741408206
 NL=     17.306403378615 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603343896068
 ! edeltb =  -0.350379D-06 hr (=  -0.175189D-07 hr/atom ) ( iter =     317 )
 << CPU Time Consumption -- TOP  10 Subroutines (  317) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.56980 43.91     560       1
   2  16           evolve_WFs_in_subspace     0.25090 19.33       2       2
   3  12              energy_eigen_values     0.10320  7.95       2       3
   4  22                    m_CD_softpart     0.09090  7.00       1       4
   5  26                 Vnonlocal_W_RMMn     0.07940  6.12       6       5
   6   8               m_XC_cal_potential     0.04720  3.64       2       6
   7  10                    betar_dot_WFs     0.03110  2.40       4       7
   8  15                 m_ES_Vnonlocal_W     0.02130  1.64       2       8
   9   9            modified_gram_schmidt     0.01020  0.79       2       9
  10  25                   m_CD_mix_pulay     0.00590  0.45       1      10
 Total cputime of (  317 )-th iteration       1.29770 /   426.056 (sec.)
 ---- iteration(total, ionic, elelctronic) =      318      13      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.7894119D-08
 !cdelt delta_charge(    318) =       0.32623563D-07
 TOTAL ENERGY FOR   318 -TH ITER=    -78.603343910111  edel =  -0.140429D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.810347618948 HA=    311.835537439530 XC=    -23.750014114358 LO=   -650.969546100742
 NL=     17.306405926592 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603343910111
 ! edeltb =  -0.140429D-07 hr (=  -0.702147D-09 hr/atom ) ( iter =     318 )
 << CPU Time Consumption -- TOP  10 Subroutines (  318) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52640 43.82     560       1
   2  16           evolve_WFs_in_subspace     0.20750 17.27       2       2
   3  12              energy_eigen_values     0.10450  8.70       2       3
   4  22                    m_CD_softpart     0.08880  7.39       1       4
   5  26                 Vnonlocal_W_RMMn     0.07780  6.48       6       5
   6   8               m_XC_cal_potential     0.04340  3.61       2       6
   7  10                    betar_dot_WFs     0.03150  2.62       4       7
   8  15                 m_ES_Vnonlocal_W     0.01590  1.32       2       8
   9   9            modified_gram_schmidt     0.01040  0.87       2       9
  10  25                   m_CD_mix_pulay     0.00630  0.52       1      10
 Total cputime of (  318 )-th iteration       1.20120 /   427.257 (sec.)
 ---- iteration(total, ionic, elelctronic) =      319      13      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.6014265D-08
 !cdelt delta_charge(    319) =       0.22374540D-07
 TOTAL ENERGY FOR   319 -TH ITER=    -78.603344073364  edel =  -0.163253D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.810585551351 HA=    311.846533624086 XC=    -23.750098147978 LO=   -650.980813151178
 NL=     17.306522730437 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603344073364
 ! edeltb =  -0.163253D-06 hr (=  -0.816264D-08 hr/atom ) ( iter =     319 )
 ---- iteration(total, ionic, elelctronic) =      320      13      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.5538914D-08
 !cdelt delta_charge(    320) =       0.24111947D-07
 TOTAL ENERGY FOR   320 -TH ITER=    -78.603343988088  edel =   0.852763D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.810601127738 HA=    311.850791398050 XC=    -23.750093878504 LO=   -650.985067033056
 NL=     17.306499077766 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603343988088
 ! edeltb =   0.852763D-07 hr (=   0.426381D-08 hr/atom ) ( iter =     320 )
 ---- iteration(total, ionic, elelctronic) =      321      13      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.4538460D-08
 !cdelt delta_charge(    321) =       0.16312061D-07
 TOTAL ENERGY FOR   321 -TH ITER=    -78.603344078783  edel =  -0.906956D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.810679964571 HA=    311.849710167094 XC=    -23.750131229471 LO=   -650.984071906291
 NL=     17.306543605395 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603344078783
 ! edeltb =  -0.906956D-07 hr (=  -0.453478D-08 hr/atom ) ( iter =     321 )
 ---- iteration(total, ionic, elelctronic) =      322      13      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.4078063D-08
 !cdelt delta_charge(    322) =       0.37549203D-08
 TOTAL ENERGY FOR   322 -TH ITER=    -78.603344146986  edel =  -0.682028D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.810638047064 HA=    311.845585930221 XC=    -23.750116461151 LO=   -650.979895221631
 NL=     17.306518238592 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603344146986
 ! edeltb =  -0.682028D-07 hr (=  -0.341014D-08 hr/atom ) ( iter =     322 )
 ---- iteration(total, ionic, elelctronic) =      323      13      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.3762975D-08
 !cdelt delta_charge(    323) =       0.42899223D-08
 TOTAL ENERGY FOR   323 -TH ITER=    -78.603344146126  edel =   0.860382D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.810647289730 HA=    311.843882085152 XC=    -23.750120862388 LO=   -650.978205298035
 NL=     17.306527319497 EW=    237.163925319918 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603344146126
 ! edeltb =   0.860382D-09 hr (=   0.430191D-10 hr/atom ) ( iter =     323 )
 edeltb =   0.8604D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.224905339878D-02
 !D forcmx =   0.224905339878D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    13     323 )
 !forc    1    4.586952    5.442000   11.962905    0.000369    0.000000   -0.000906
 !forc    2    8.736433    5.442000   10.577961   -0.000952    0.000000    0.000048
 !forc    3    4.022578    1.814000    9.237252    0.000465    0.000000    0.001971
 !forc    4   10.824090    1.814000    9.114791   -0.002202    0.000000   -0.000456
 !forc    5    0.194058    1.814000    6.819874   -0.001460    0.000000    0.001552
 !forc    6    7.262625    1.814000    6.163825   -0.001009    0.000000    0.001947
 !forc    7    0.036797    5.442000    4.179776   -0.000719    0.000000   -0.001530
 !forc    8    7.307990    5.442000    3.606462    0.000659    0.000000   -0.001572
 !forc    9    3.475627    5.442000    1.314635   -0.000003    0.000000   -0.000444
 !forc   10   11.088160    5.442000    1.284832    0.000988    0.000000    0.000846
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0110291008
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.237052189163D+03
  ! iteration_ionic =           14
 << CPU Time Consumption -- TOP  10 Subroutines (  323) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52220 41.73     560       1
   2  16           evolve_WFs_in_subspace     0.20600 16.46       2       2
   3  12              energy_eigen_values     0.10320  8.25       2       3
   4  22                    m_CD_softpart     0.08630  6.90       1       4
   5  26                 Vnonlocal_W_RMMn     0.08130  6.50       6       5
   6  27         m_Force_term_drv_of_flmt     0.04560  3.64       1       6
   7   8               m_XC_cal_potential     0.04310  3.44       2       7
   8  10                    betar_dot_WFs     0.02930  2.34       4       8
   9  15                 m_ES_Vnonlocal_W     0.01670  1.33       2       9
  10   9            modified_gram_schmidt     0.00990  0.79       2      10
 Total cputime of (  323 )-th iteration       1.25140 /   433.286 (sec.)
 ---- iteration(total, ionic, elelctronic) =      324      14       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    324) =       0.40348897D-05
 TOTAL ENERGY FOR   324 -TH ITER=    -78.715396605609  edel =  -0.112052D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.695451725899 HA=    311.569464436720 XC=    -23.748499295101 LO=   -650.584302916712
 NL=     17.300300280977 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.715396605609
 ! edeltb =  -0.112052D+00 hr (=  -0.560262D-02 hr/atom ) ( iter =     324 )
 << CPU Time Consumption -- TOP  10 Subroutines (  324) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.71610 35.90     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58450 29.30       4       2
   3  18         decide_correction_vector     0.47060 23.59       4       3
   4  17  evolve_WFs_in_subspace_sr(davids    0.23370 11.71       2       4
   5  21  evolve_WFs_in_subspace (modified    0.22930 11.49       4       5
   6  16           evolve_WFs_in_subspace     0.21070 10.56       2       6
   7  22                    m_CD_softpart     0.08490  4.26       1       7
   8  15                 m_ES_Vnonlocal_W     0.06410  3.21       8       8
   9   8               m_XC_cal_potential     0.04720  2.37       2       9
  10  10                    betar_dot_WFs     0.04560  2.29       6      10
 Total cputime of (  324 )-th iteration       1.99490 /   435.281 (sec.)
 ---- iteration(total, ionic, elelctronic) =      325      14       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    325) =       0.25746660D-05
 TOTAL ENERGY FOR   325 -TH ITER=    -78.600628772145  edel =   0.114768D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.803001278184 HA=    310.763765676259 XC=    -23.748237216920 LO=   -649.773396214471
 NL=     17.302048542196 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600628772145
 ! edeltb =   0.114768D+00 hr (=   0.573839D-02 hr/atom ) ( iter =     325 )
 ---- iteration(total, ionic, elelctronic) =      326      14       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    326) =       0.16958152D-05
 TOTAL ENERGY FOR   326 -TH ITER=    -78.601932515576  edel =  -0.130374D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.802938035827 HA=    310.975212467546 XC=    -23.747851489347 LO=   -649.986767195893
 NL=     17.302346503685 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.601932515576
 ! edeltb =  -0.130374D-02 hr (=  -0.651872D-04 hr/atom ) ( iter =     326 )
 ---- iteration(total, ionic, elelctronic) =      327      14       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.2834457D-06
 !cdelt delta_charge(    327) =       0.10277866D-05
 TOTAL ENERGY FOR   327 -TH ITER=    -78.602723084426  edel =  -0.790569D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.803529632957 HA=    311.181257243376 XC=    -23.747831303496 LO=   -650.194191666228
 NL=     17.302323846358 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602723084426
 ! edeltb =  -0.790569D-03 hr (=  -0.395284D-04 hr/atom ) ( iter =     327 )
 << CPU Time Consumption -- TOP  10 Subroutines (  327) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53230 44.81     560       1
   2  16           evolve_WFs_in_subspace     0.20680 17.41       2       2
   3  12              energy_eigen_values     0.10210  8.60       2       3
   4  22                    m_CD_softpart     0.08590  7.23       1       4
   5  26                 Vnonlocal_W_RMMn     0.07620  6.42       6       5
   6   8               m_XC_cal_potential     0.04360  3.67       2       6
   7  10                    betar_dot_WFs     0.02990  2.52       4       7
   8  15                 m_ES_Vnonlocal_W     0.01590  1.34       2       8
   9   9            modified_gram_schmidt     0.00920  0.77       2       9
  10  23                    m_CD_hardpart     0.00360  0.30       1      10
 Total cputime of (  327 )-th iteration       1.18780 /   440.514 (sec.)
 ---- iteration(total, ionic, elelctronic) =      328      14       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.4417647D-06
 !cdelt delta_charge(    328) =       0.34914028D-06
 TOTAL ENERGY FOR   328 -TH ITER=    -78.603315413350  edel =  -0.592329D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.803593229343 HA=    311.483720539782 XC=    -23.747571762345 LO=   -650.497462454645
 NL=     17.302215871908 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603315413350
 ! edeltb =  -0.592329D-03 hr (=  -0.296164D-04 hr/atom ) ( iter =     328 )
 ---- iteration(total, ionic, elelctronic) =      329      14       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.2010626D-06
 !cdelt delta_charge(    329) =       0.22688864D-06
 TOTAL ENERGY FOR   329 -TH ITER=    -78.603406633293  edel =  -0.912199D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.804880698057 HA=    311.607237525912 XC=    -23.748128676090 LO=   -650.623100670268
 NL=     17.303515326490 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603406633293
 ! edeltb =  -0.912199D-04 hr (=  -0.456100D-05 hr/atom ) ( iter =     329 )
 ---- iteration(total, ionic, elelctronic) =      330      14       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.7184079D-07
 !cdelt delta_charge(    330) =       0.96451155D-07
 TOTAL ENERGY FOR   330 -TH ITER=    -78.603411639438  edel =  -0.500614D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.805490701766 HA=    311.613138694028 XC=    -23.748401076388 LO=   -650.629498502862
 NL=     17.303669381411 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603411639438
 ! edeltb =  -0.500614D-05 hr (=  -0.250307D-06 hr/atom ) ( iter =     330 )
 ---- iteration(total, ionic, elelctronic) =      331      14       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.3611993D-07
 !cdelt delta_charge(    331) =       0.11013462D-06
 TOTAL ENERGY FOR   331 -TH ITER=    -78.603422544631  edel =  -0.109052D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.806215484845 HA=    311.648155392510 XC=    -23.748660921477 LO=   -650.665319278089
 NL=     17.303997614974 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603422544631
 ! edeltb =  -0.109052D-04 hr (=  -0.545260D-06 hr/atom ) ( iter =     331 )
 ---- iteration(total, ionic, elelctronic) =      332      14       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.2496500D-07
 !cdelt delta_charge(    332) =       0.63120381D-07
 TOTAL ENERGY FOR   332 -TH ITER=    -78.603430125795  edel =  -0.758116D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.806640164450 HA=    311.681457275399 XC=    -23.748788578830 LO=   -650.699069899436
 NL=     17.304141750015 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603430125795
 ! edeltb =  -0.758116D-05 hr (=  -0.379058D-06 hr/atom ) ( iter =     332 )
 ---- iteration(total, ionic, elelctronic) =      333      14      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.1734940D-07
 !cdelt delta_charge(    333) =       0.49017776D-07
 TOTAL ENERGY FOR   333 -TH ITER=    -78.603432501128  edel =  -0.237533D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.807161276460 HA=    311.695418357482 XC=    -23.748992060937 LO=   -650.713703795013
 NL=     17.304494558273 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603432501128
 ! edeltb =  -0.237533D-05 hr (=  -0.118767D-06 hr/atom ) ( iter =     333 )
 ---- iteration(total, ionic, elelctronic) =      334      14      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.1248787D-07
 !cdelt delta_charge(    334) =       0.49732088D-07
 TOTAL ENERGY FOR   334 -TH ITER=    -78.603433974857  edel =  -0.147373D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.807465662613 HA=    311.712381095770 XC=    -23.749093637105 LO=   -650.731016028756
 NL=     17.304639770014 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603433974857
 ! edeltb =  -0.147373D-05 hr (=  -0.736865D-07 hr/atom ) ( iter =     334 )
 ---- iteration(total, ionic, elelctronic) =      335      14      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.1386912D-07
 !cdelt delta_charge(    335) =       0.50571643D-07
 TOTAL ENERGY FOR   335 -TH ITER=    -78.603434667339  edel =  -0.692482D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.807983493493 HA=    311.713635325585 XC=    -23.749295112632 LO=   -650.732918961190
 NL=     17.304971424800 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603434667339
 ! edeltb =  -0.692482D-06 hr (=  -0.346241D-07 hr/atom ) ( iter =     335 )
 ---- iteration(total, ionic, elelctronic) =      336      14      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.7794558D-08
 !cdelt delta_charge(    336) =       0.48051210D-07
 TOTAL ENERGY FOR   336 -TH ITER=    -78.603434833538  edel =  -0.166199D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.808282152251 HA=    311.715413600140 XC=    -23.749402075671 LO=   -650.735041853735
 NL=     17.305124180870 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603434833538
 ! edeltb =  -0.166199D-06 hr (=  -0.830997D-08 hr/atom ) ( iter =     336 )
 << CPU Time Consumption -- TOP  10 Subroutines (  336) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52380 43.34     560       1
   2  16           evolve_WFs_in_subspace     0.21710 17.96       2       2
   3  12              energy_eigen_values     0.10290  8.51       2       3
   4  22                    m_CD_softpart     0.09220  7.63       1       4
   5  26                 Vnonlocal_W_RMMn     0.07940  6.57       6       5
   6   8               m_XC_cal_potential     0.04480  3.71       2       6
   7  10                    betar_dot_WFs     0.03010  2.49       4       7
   8  15                 m_ES_Vnonlocal_W     0.01580  1.31       2       8
   9   9            modified_gram_schmidt     0.00960  0.79       2       9
  10  25                   m_CD_mix_pulay     0.00420  0.35       1      10
 Total cputime of (  336 )-th iteration       1.20870 /   451.156 (sec.)
 ---- iteration(total, ionic, elelctronic) =      337      14      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.8180582D-08
 !cdelt delta_charge(    337) =       0.35534592D-07
 TOTAL ENERGY FOR   337 -TH ITER=    -78.603435249912  edel =  -0.416374D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.808237022773 HA=    311.717602667091 XC=    -23.749387640943 LO=   -650.737123900430
 NL=     17.305047438990 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435249912
 ! edeltb =  -0.416374D-06 hr (=  -0.208187D-07 hr/atom ) ( iter =     337 )
 ---- iteration(total, ionic, elelctronic) =      338      14      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.7012527D-08
 !cdelt delta_charge(    338) =       0.51979071D-07
 TOTAL ENERGY FOR   338 -TH ITER=    -78.603435305133  edel =  -0.552211D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.808388859084 HA=    311.722093864168 XC=    -23.749446657023 LO=   -650.741768454215
 NL=     17.305107920246 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435305133
 ! edeltb =  -0.552211D-07 hr (=  -0.276105D-08 hr/atom ) ( iter =     338 )
 ---- iteration(total, ionic, elelctronic) =      339      14      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.7056020D-08
 !cdelt delta_charge(    339) =       0.36060595D-07
 TOTAL ENERGY FOR   339 -TH ITER=    -78.603435616965  edel =  -0.311832D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.808673486909 HA=    311.727749622561 XC=    -23.749557786459 LO=   -650.747755765648
 NL=     17.305265663066 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435616965
 ! edeltb =  -0.311832D-06 hr (=  -0.155916D-07 hr/atom ) ( iter =     339 )
 << CPU Time Consumption -- TOP  10 Subroutines (  339) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54480 43.72     560       1
   2  16           evolve_WFs_in_subspace     0.22350 17.94       2       2
   3  12              energy_eigen_values     0.10540  8.46       2       3
   4  22                    m_CD_softpart     0.08590  6.89       1       4
   5  26                 Vnonlocal_W_RMMn     0.07730  6.20       6       5
   6   8               m_XC_cal_potential     0.04390  3.52       2       6
   7  10                    betar_dot_WFs     0.02920  2.34       4       7
   8  15                 m_ES_Vnonlocal_W     0.01550  1.24       2       8
   9   9            modified_gram_schmidt     0.01020  0.82       2       9
  10  25                   m_CD_mix_pulay     0.00610  0.49       1      10
 Total cputime of (  339 )-th iteration       1.24600 /   454.786 (sec.)
 ---- iteration(total, ionic, elelctronic) =      340      14      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.5360450D-08
 !cdelt delta_charge(    340) =       0.39677639D-07
 TOTAL ENERGY FOR   340 -TH ITER=    -78.603435603601  edel =   0.133642D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.808853642310 HA=    311.737780435666 XC=    -23.749622448893 LO=   -650.757987524249
 NL=     17.305351128960 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435603601
 ! edeltb =   0.133642D-07 hr (=   0.668208D-09 hr/atom ) ( iter =     340 )
 << CPU Time Consumption -- TOP  10 Subroutines (  340) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52700 43.61     560       1
   2  16           evolve_WFs_in_subspace     0.20550 17.01       2       2
   3  12              energy_eigen_values     0.10270  8.50       2       3
   4  22                    m_CD_softpart     0.08500  7.03       1       4
   5  26                 Vnonlocal_W_RMMn     0.07940  6.57       6       5
   6   8               m_XC_cal_potential     0.04520  3.74       2       6
   7  10                    betar_dot_WFs     0.03020  2.50       4       7
   8  15                 m_ES_Vnonlocal_W     0.01580  1.31       2       8
   9   9            modified_gram_schmidt     0.01010  0.84       2       9
  10  25                   m_CD_mix_pulay     0.00720  0.60       1      10
 Total cputime of (  340 )-th iteration       1.20840 /   455.995 (sec.)
 ---- iteration(total, ionic, elelctronic) =      341      14      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.5395366D-08
 !cdelt delta_charge(    341) =       0.16172000D-07
 TOTAL ENERGY FOR   341 -TH ITER=    -78.603435804888  edel =  -0.201287D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.808722295554 HA=    311.737730623169 XC=    -23.749567503477 LO=   -650.757780751345
 NL=     17.305270368604 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435804888
 ! edeltb =  -0.201287D-06 hr (=  -0.100644D-07 hr/atom ) ( iter =     341 )
 ---- iteration(total, ionic, elelctronic) =      342      14      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.4349845D-08
 !cdelt delta_charge(    342) =       0.19491098D-07
 TOTAL ENERGY FOR   342 -TH ITER=    -78.603435787170  edel =   0.177174D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.808764374122 HA=    311.737657462301 XC=    -23.749586664078 LO=   -650.757770350555
 NL=     17.305310228434 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435787170
 ! edeltb =   0.177174D-07 hr (=   0.885869D-09 hr/atom ) ( iter =     342 )
 ---- iteration(total, ionic, elelctronic) =      343      14      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.4033701D-08
 !cdelt delta_charge(    343) =       0.40808778D-08
 TOTAL ENERGY FOR   343 -TH ITER=    -78.603435861009  edel =  -0.738391D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.808770689656 HA=    311.735833728096 XC=    -23.749589501109 LO=   -650.755947234670
 NL=     17.305307294412 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435861009
 ! edeltb =  -0.738391D-07 hr (=  -0.369195D-08 hr/atom ) ( iter =     343 )
 ---- iteration(total, ionic, elelctronic) =      344      14      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.3803199D-08
 !cdelt delta_charge(    344) =       0.57723827D-08
 TOTAL ENERGY FOR   344 -TH ITER=    -78.603435865476  edel =  -0.446676D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.808805538941 HA=    311.734890595783 XC=    -23.749604074668 LO=   -650.755041360622
 NL=     17.305324272483 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435865476
 ! edeltb =  -0.446676D-08 hr (=  -0.223338D-09 hr/atom ) ( iter =     344 )
 ---- iteration(total, ionic, elelctronic) =      345      14      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.3649612D-08
 !cdelt delta_charge(    345) =       0.22106854D-08
 TOTAL ENERGY FOR   345 -TH ITER=    -78.603435871519  edel =  -0.604319D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.808791437286 HA=    311.734769986237 XC=    -23.749598177742 LO=   -650.754902469499
 NL=     17.305314189592 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435871519
 ! edeltb =  -0.604319D-08 hr (=  -0.302160D-09 hr/atom ) ( iter =     345 )
 ---- iteration(total, ionic, elelctronic) =      346      14      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.3577480D-08
 !cdelt delta_charge(    346) =       0.24770506D-08
 TOTAL ENERGY FOR   346 -TH ITER=    -78.603435873817  edel =  -0.229721D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.808786543917 HA=    311.734769058519 XC=    -23.749595953537 LO=   -650.754897199983
 NL=     17.305312514660 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435873817
 ! edeltb =  -0.229721D-08 hr (=  -0.114861D-09 hr/atom ) ( iter =     346 )
 ---- iteration(total, ionic, elelctronic) =      347      14      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.3491340D-08
 !cdelt delta_charge(    347) =       0.13361758D-08
 TOTAL ENERGY FOR   347 -TH ITER=    -78.603435874781  edel =  -0.964505D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.808789904047 HA=    311.734767890082 XC=    -23.749597226446 LO=   -650.754900015843
 NL=     17.305314410772 EW=    237.052189162607 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603435874781
 ! edeltb =  -0.964505D-09 hr (=  -0.482252D-10 hr/atom ) ( iter =     347 )
 edeltb =  -0.9645D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.237470345933D-02
 !D forcmx =   0.237470345933D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    14     347 )
 !forc    1    4.579753    5.442000   11.964760    0.000585    0.000000   -0.000382
 !forc    2    8.725921    5.442000   10.574623   -0.000324    0.000000    0.000139
 !forc    3    4.028018    1.814000    9.244830   -0.000358    0.000000    0.001336
 !forc    4   10.821786    1.814000    9.114949   -0.002354    0.000000   -0.000313
 !forc    5    0.197275    1.814000    6.826069   -0.001573    0.000000    0.001118
 !forc    6    7.259428    1.814000    6.166557   -0.000646    0.000000    0.000902
 !forc    7    0.035543    5.442000    4.179920   -0.000302    0.000000   -0.000667
 !forc    8    7.310619    5.442000    3.598750    0.000221    0.000000   -0.000618
 !forc    9    3.472161    5.442000    1.313965    0.000207    0.000000   -0.000480
 !forc   10   11.094710    5.442000    1.285873    0.000639    0.000000    0.000526
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0070848067
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.236976861871D+03
  ! iteration_ionic =           15
 << CPU Time Consumption -- TOP  10 Subroutines (  347) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52940 42.53     560       1
   2  16           evolve_WFs_in_subspace     0.20400 16.39       2       2
   3  12              energy_eigen_values     0.10700  8.60       2       3
   4  22                    m_CD_softpart     0.08420  6.76       1       4
   5  26                 Vnonlocal_W_RMMn     0.07520  6.04       6       5
   6  27         m_Force_term_drv_of_flmt     0.04620  3.71       1       6
   7   8               m_XC_cal_potential     0.04320  3.47       2       7
   8  10                    betar_dot_WFs     0.03000  2.41       4       8
   9  15                 m_ES_Vnonlocal_W     0.01600  1.29       2       9
  10   9            modified_gram_schmidt     0.01020  0.82       2      10
 Total cputime of (  347 )-th iteration       1.24480 /   464.404 (sec.)
 ---- iteration(total, ionic, elelctronic) =      348      15       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    348) =       0.29187496D-05
 TOTAL ENERGY FOR   348 -TH ITER=    -78.679247423778  edel =  -0.758115D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.729516146006 HA=    311.472401373821 XC=    -23.748697575312 LO=   -650.414451930404
 NL=     17.305122690790 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.679247423778
 ! edeltb =  -0.758115D-01 hr (=  -0.379058D-02 hr/atom ) ( iter =     348 )
 << CPU Time Consumption -- TOP  10 Subroutines (  348) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.70760 35.71     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58720 29.63       4       2
   3  18         decide_correction_vector     0.47120 23.78       4       3
   4  21  evolve_WFs_in_subspace (modified    0.23770 12.00       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22420 11.31       2       5
   6  16           evolve_WFs_in_subspace     0.20290 10.24       2       6
   7  22                    m_CD_softpart     0.08930  4.51       1       7
   8  15                 m_ES_Vnonlocal_W     0.06130  3.09       8       8
   9  10                    betar_dot_WFs     0.04370  2.21       6       9
  10   8               m_XC_cal_potential     0.04350  2.20       2      10
 Total cputime of (  348 )-th iteration       1.98150 /   466.385 (sec.)
 ---- iteration(total, ionic, elelctronic) =      349      15       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    349) =       0.22052945D-05
 TOTAL ENERGY FOR   349 -TH ITER=    -78.601506591298  edel =   0.777408D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.812882660208 HA=    310.901723612047 XC=    -23.751378194027 LO=   -649.846950903845
 NL=     17.305354362998 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.601506591298
 ! edeltb =   0.777408D-01 hr (=   0.388704D-02 hr/atom ) ( iter =     349 )
 ---- iteration(total, ionic, elelctronic) =      350      15       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    350) =       0.14513793D-05
 TOTAL ENERGY FOR   350 -TH ITER=    -78.602361906345  edel =  -0.855315D-03 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.810623860442 HA=    311.034571450862 XC=    -23.750450805991 LO=   -649.978213115126
 NL=     17.304244832147 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602361906345
 ! edeltb =  -0.855315D-03 hr (=  -0.427658D-04 hr/atom ) ( iter =     350 )
 ---- iteration(total, ionic, elelctronic) =      351      15       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.2345044D-06
 !cdelt delta_charge(    351) =       0.84524859D-06
 TOTAL ENERGY FOR   351 -TH ITER=    -78.602964824801  edel =  -0.602918D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.809598769106 HA=    311.196412006012 XC=    -23.750061410028 LO=   -650.139515880944
 NL=     17.303739819733 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602964824801
 ! edeltb =  -0.602918D-03 hr (=  -0.301459D-04 hr/atom ) ( iter =     351 )
 << CPU Time Consumption -- TOP  10 Subroutines (  351) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52570 44.94     560       1
   2  16           evolve_WFs_in_subspace     0.20380 17.42       2       2
   3  12              energy_eigen_values     0.10240  8.75       2       3
   4  22                    m_CD_softpart     0.08640  7.39       1       4
   5  26                 Vnonlocal_W_RMMn     0.07650  6.54       6       5
   6   8               m_XC_cal_potential     0.04330  3.70       2       6
   7  10                    betar_dot_WFs     0.02950  2.52       4       7
   8  15                 m_ES_Vnonlocal_W     0.01600  1.37       2       8
   9   9            modified_gram_schmidt     0.00920  0.79       2       9
  10  23                    m_CD_hardpart     0.00320  0.27       1      10
 Total cputime of (  351 )-th iteration       1.16990 /   471.501 (sec.)
 ---- iteration(total, ionic, elelctronic) =      352      15       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.3757032D-06
 !cdelt delta_charge(    352) =       0.26979740D-06
 TOTAL ENERGY FOR   352 -TH ITER=    -78.603417528835  edel =  -0.452704D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.807311123464 HA=    311.440906309863 XC=    -23.749131422262 LO=   -650.382004337014
 NL=     17.302638925793 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603417528835
 ! edeltb =  -0.452704D-03 hr (=  -0.226352D-04 hr/atom ) ( iter =     352 )
 ---- iteration(total, ionic, elelctronic) =      353      15       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.1656937D-06
 !cdelt delta_charge(    353) =       0.19719117D-06
 TOTAL ENERGY FOR   353 -TH ITER=    -78.603495061694  edel =  -0.775329D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.808045292090 HA=    311.570828243652 XC=    -23.749454104555 LO=   -650.513445264388
 NL=     17.303668900186 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603495061694
 ! edeltb =  -0.775329D-04 hr (=  -0.387664D-05 hr/atom ) ( iter =     353 )
 ---- iteration(total, ionic, elelctronic) =      354      15       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.6336037D-07
 !cdelt delta_charge(    354) =       0.86300973D-07
 TOTAL ENERGY FOR   354 -TH ITER=    -78.603497348343  edel =  -0.228665D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.808760831518 HA=    311.572388256865 XC=    -23.749746771062 LO=   -650.515600162814
 NL=     17.303838625829 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603497348343
 ! edeltb =  -0.228665D-05 hr (=  -0.114332D-06 hr/atom ) ( iter =     354 )
 ---- iteration(total, ionic, elelctronic) =      355      15       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.2921964D-07
 !cdelt delta_charge(    355) =       0.93224455D-07
 TOTAL ENERGY FOR   355 -TH ITER=    -78.603502006052  edel =  -0.465771D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.809158817749 HA=    311.592676022510 XC=    -23.749900550209 LO=   -650.536352593498
 NL=     17.304054426075 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603502006052
 ! edeltb =  -0.465771D-05 hr (=  -0.232885D-06 hr/atom ) ( iter =     355 )
 ---- iteration(total, ionic, elelctronic) =      356      15       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.2226164D-07
 !cdelt delta_charge(    356) =       0.44031432D-07
 TOTAL ENERGY FOR   356 -TH ITER=    -78.603506736052  edel =  -0.473000D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.809329854457 HA=    311.618134314358 XC=    -23.749956059014 LO=   -650.562009993881
 NL=     17.304133276707 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603506736052
 ! edeltb =  -0.473000D-05 hr (=  -0.236500D-06 hr/atom ) ( iter =     356 )
 ---- iteration(total, ionic, elelctronic) =      357      15      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.1491380D-07
 !cdelt delta_charge(    357) =       0.42117172D-07
 TOTAL ENERGY FOR   357 -TH ITER=    -78.603507958052  edel =  -0.122200D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.809875561296 HA=    311.626846363331 XC=    -23.750159879854 LO=   -650.571370675549
 NL=     17.304438801404 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603507958052
 ! edeltb =  -0.122200D-05 hr (=  -0.611000D-07 hr/atom ) ( iter =     357 )
 ---- iteration(total, ionic, elelctronic) =      358      15      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.1195006D-07
 !cdelt delta_charge(    358) =       0.32419546D-07
 TOTAL ENERGY FOR   358 -TH ITER=    -78.603509201757  edel =  -0.124370D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.810315385606 HA=    311.641198877099 XC=    -23.750318297911 LO=   -650.586216611713
 NL=     17.304649573841 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603509201757
 ! edeltb =  -0.124370D-05 hr (=  -0.621852D-07 hr/atom ) ( iter =     358 )
 ---- iteration(total, ionic, elelctronic) =      359      15      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.9964960D-08
 !cdelt delta_charge(    359) =       0.31928413D-07
 TOTAL ENERGY FOR   359 -TH ITER=    -78.603509807133  edel =  -0.605376D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.810554671130 HA=    311.652636435461 XC=    -23.750403613966 LO=   -650.597957748998
 NL=     17.304798577920 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603509807133
 ! edeltb =  -0.605376D-06 hr (=  -0.302688D-07 hr/atom ) ( iter =     359 )
 ---- iteration(total, ionic, elelctronic) =      360      15      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.9050880D-08
 !cdelt delta_charge(    360) =       0.32903889D-07
 TOTAL ENERGY FOR   360 -TH ITER=    -78.603509735993  edel =   0.711401D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.810783391641 HA=    311.643579481784 XC=    -23.750496385295 LO=   -650.589189722313
 NL=     17.304951626870 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603509735993
 ! edeltb =   0.711401D-07 hr (=   0.355700D-08 hr/atom ) ( iter =     360 )
 ---- iteration(total, ionic, elelctronic) =      361      15      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.6839799D-08
 !cdelt delta_charge(    361) =       0.29546825D-07
 TOTAL ENERGY FOR   361 -TH ITER=    -78.603510024855  edel =  -0.288862D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.810978464941 HA=    311.649638826849 XC=    -23.750562200709 LO=   -650.595451030373
 NL=     17.305024043117 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603510024855
 ! edeltb =  -0.288862D-06 hr (=  -0.144431D-07 hr/atom ) ( iter =     361 )
 << CPU Time Consumption -- TOP  10 Subroutines (  361) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54420 43.83     560       1
   2  16           evolve_WFs_in_subspace     0.22870 18.42       2       2
   3  12              energy_eigen_values     0.10390  8.37       2       3
   4  22                    m_CD_softpart     0.08610  6.93       1       4
   5  26                 Vnonlocal_W_RMMn     0.08600  6.93       6       5
   6   8               m_XC_cal_potential     0.04240  3.41       2       6
   7  10                    betar_dot_WFs     0.03040  2.45       4       7
   8  15                 m_ES_Vnonlocal_W     0.01730  1.39       2       8
   9   9            modified_gram_schmidt     0.00950  0.77       2       9
  10  25                   m_CD_mix_pulay     0.00480  0.39       1      10
 Total cputime of (  361 )-th iteration       1.24160 /   483.397 (sec.)
 ---- iteration(total, ionic, elelctronic) =      362      15      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.7072028D-08
 !cdelt delta_charge(    362) =       0.17609339D-07
 TOTAL ENERGY FOR   362 -TH ITER=    -78.603510251668  edel =  -0.226813D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.810899859680 HA=    311.653454081873 XC=    -23.750531669984 LO=   -650.599142627243
 NL=     17.304948232685 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603510251668
 ! edeltb =  -0.226813D-06 hr (=  -0.113406D-07 hr/atom ) ( iter =     362 )
 << CPU Time Consumption -- TOP  10 Subroutines (  362) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.56580 44.01     560       1
   2  16           evolve_WFs_in_subspace     0.20670 16.08       2       2
   3  12              energy_eigen_values     0.11790  9.17       2       3
   4  22                    m_CD_softpart     0.09190  7.15       1       4
   5  26                 Vnonlocal_W_RMMn     0.08100  6.30       6       5
   6   8               m_XC_cal_potential     0.04880  3.80       2       6
   7  10                    betar_dot_WFs     0.03250  2.53       4       7
   8  15                 m_ES_Vnonlocal_W     0.01520  1.18       2       8
   9   9            modified_gram_schmidt     0.01170  0.91       2       9
  10  25                   m_CD_mix_pulay     0.00530  0.41       1      10
 Total cputime of (  362 )-th iteration       1.28560 /   484.683 (sec.)
 ---- iteration(total, ionic, elelctronic) =      363      15      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.5754523D-08
 !cdelt delta_charge(    363) =       0.11923884D-07
 TOTAL ENERGY FOR   363 -TH ITER=    -78.603510311441  edel =  -0.597735D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.811001035491 HA=    311.658608439631 XC=    -23.750572588407 LO=   -650.604418196875
 NL=     17.305009127398 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603510311441
 ! edeltb =  -0.597735D-07 hr (=  -0.298868D-08 hr/atom ) ( iter =     363 )
 << CPU Time Consumption -- TOP  10 Subroutines (  363) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52400 44.38     560       1
   2  16           evolve_WFs_in_subspace     0.20570 17.42       2       2
   3  12              energy_eigen_values     0.10730  9.09       2       3
   4  22                    m_CD_softpart     0.08570  7.26       1       4
   5  26                 Vnonlocal_W_RMMn     0.07580  6.42       6       5
   6   8               m_XC_cal_potential     0.04360  3.69       2       6
   7  10                    betar_dot_WFs     0.02890  2.45       4       7
   8  15                 m_ES_Vnonlocal_W     0.01590  1.35       2       8
   9   9            modified_gram_schmidt     0.00950  0.80       2       9
  10  25                   m_CD_mix_pulay     0.00660  0.56       1      10
 Total cputime of (  363 )-th iteration       1.18060 /   485.864 (sec.)
 ---- iteration(total, ionic, elelctronic) =      364      15      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.5380432D-08
 !cdelt delta_charge(    364) =       0.12820638D-07
 TOTAL ENERGY FOR   364 -TH ITER=    -78.603510292230  edel =   0.192117D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.811067185475 HA=    311.662761948088 XC=    -23.750595870572 LO=   -650.608635157818
 NL=     17.305029731276 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603510292230
 ! edeltb =   0.192117D-07 hr (=   0.960585D-09 hr/atom ) ( iter =     364 )
 ---- iteration(total, ionic, elelctronic) =      365      15      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.4987789D-08
 !cdelt delta_charge(    365) =       0.36070913D-08
 TOTAL ENERGY FOR   365 -TH ITER=    -78.603510339056  edel =  -0.468268D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.811117954513 HA=    311.659932988380 XC=    -23.750616175022 LO=   -650.605869584765
 NL=     17.305062606516 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603510339056
 ! edeltb =  -0.468268D-07 hr (=  -0.234134D-08 hr/atom ) ( iter =     365 )
 ---- iteration(total, ionic, elelctronic) =      366      15      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.4687486D-08
 !cdelt delta_charge(    366) =       0.26558605D-08
 TOTAL ENERGY FOR   366 -TH ITER=    -78.603510343869  edel =  -0.481290D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.811112353747 HA=    311.659589427765 XC=    -23.750613891490 LO=   -650.605514708401
 NL=     17.305054603189 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603510343869
 ! edeltb =  -0.481290D-08 hr (=  -0.240645D-09 hr/atom ) ( iter =     366 )
 ---- iteration(total, ionic, elelctronic) =      367      15      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.4540772D-08
 !cdelt delta_charge(    367) =       0.11393171D-08
 TOTAL ENERGY FOR   367 -TH ITER=    -78.603510347119  edel =  -0.324999D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.811118419728 HA=    311.659522243404 XC=    -23.750615960592 LO=   -650.605453790132
 NL=     17.305056869152 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603510347119
 ! edeltb =  -0.324999D-08 hr (=  -0.162500D-09 hr/atom ) ( iter =     367 )
 ---- iteration(total, ionic, elelctronic) =      368      15      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.4403187D-08
 !cdelt delta_charge(    368) =       0.12956750D-08
 TOTAL ENERGY FOR   368 -TH ITER=    -78.603510347939  edel =  -0.820194D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.811123888063 HA=    311.659494213721 XC=    -23.750617772465 LO=   -650.605431247011
 NL=     17.305058698432 EW=    236.976861871321 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603510347939
 ! edeltb =  -0.820194D-09 hr (=  -0.410097D-10 hr/atom ) ( iter =     368 )
 edeltb =  -0.8202D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.209658455804D-02
 !D forcmx =   0.209658455804D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    15     368 )
 !forc    1    4.578566    5.442000   11.963852    0.000504    0.000000    0.000166
 !forc    2    8.720709    5.442000   10.573806    0.000016    0.000000    0.000235
 !forc    3    4.030018    1.814000    9.251627   -0.001061    0.000000    0.000706
 !forc    4   10.815570    1.814000    9.113823   -0.002094    0.000000   -0.000113
 !forc    5    0.194011    1.814000    6.831528   -0.001284    0.000000    0.000618
 !forc    6    7.256225    1.814000    6.170917   -0.000609    0.000000   -0.000205
 !forc    7    0.033890    5.442000    4.177288    0.000147    0.000000    0.000341
 !forc    8    7.312634    5.442000    3.593627   -0.000146    0.000000    0.000267
 !forc    9    3.471277    5.442000    1.312391    0.000269    0.000000   -0.000464
 !forc   10   11.098890    5.442000    1.287829    0.000309    0.000000    0.000092
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0098821006
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.236918136290D+03
  ! iteration_ionic =           16
 << CPU Time Consumption -- TOP  10 Subroutines (  368) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53290 41.75     560       1
   2  16           evolve_WFs_in_subspace     0.21020 16.47       2       2
   3  12              energy_eigen_values     0.10310  8.08       2       3
   4  22                    m_CD_softpart     0.08520  6.67       1       4
   5  26                 Vnonlocal_W_RMMn     0.07860  6.16       6       5
   6   8               m_XC_cal_potential     0.04570  3.58       2       6
   7  27         m_Force_term_drv_of_flmt     0.04510  3.53       1       7
   8  10                    betar_dot_WFs     0.03050  2.39       4       8
   9  15                 m_ES_Vnonlocal_W     0.01580  1.24       2       9
  10  25                   m_CD_mix_pulay     0.01040  0.81       1      10
 Total cputime of (  368 )-th iteration       1.27650 /   491.932 (sec.)
 ---- iteration(total, ionic, elelctronic) =      369      16       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    369) =       0.31731985D-05
 TOTAL ENERGY FOR   369 -TH ITER=    -78.663667037718  edel =  -0.601567D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.748080456354 HA=    311.456359086428 XC=    -23.750499797324 LO=   -650.345794220457
 NL=     17.310051147639 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.663667037718
 ! edeltb =  -0.601567D-01 hr (=  -0.300783D-02 hr/atom ) ( iter =     369 )
 << CPU Time Consumption -- TOP  10 Subroutines (  369) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.70160 35.33     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58320 29.37       4       2
   3  18         decide_correction_vector     0.47600 23.97       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24100 12.14       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22350 11.26       2       5
   6  16           evolve_WFs_in_subspace     0.20420 10.28       2       6
   7  22                    m_CD_softpart     0.08770  4.42       1       7
   8  15                 m_ES_Vnonlocal_W     0.06380  3.21       8       8
   9   8               m_XC_cal_potential     0.04350  2.19       2       9
  10  10                    betar_dot_WFs     0.04250  2.14       6      10
 Total cputime of (  369 )-th iteration       1.98570 /   493.918 (sec.)
 ---- iteration(total, ionic, elelctronic) =      370      16       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    370) =       0.24000777D-05
 TOTAL ENERGY FOR   370 -TH ITER=    -78.601524423212  edel =   0.621426D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.820468385262 HA=    310.987515814634 XC=    -23.753864829660 LO=   -649.881580750035
 NL=     17.307800666946 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.601524423212
 ! edeltb =   0.621426D-01 hr (=   0.310713D-02 hr/atom ) ( iter =     370 )
 ---- iteration(total, ionic, elelctronic) =      371      16       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    371) =       0.15188159D-05
 TOTAL ENERGY FOR   371 -TH ITER=    -78.602496411004  edel =  -0.971988D-03 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.817366412792 HA=    311.064302505147 XC=    -23.752817254477 LO=   -649.955348803329
 NL=     17.305864439222 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602496411004
 ! edeltb =  -0.971988D-03 hr (=  -0.485994D-04 hr/atom ) ( iter =     371 )
 ---- iteration(total, ionic, elelctronic) =      372      16       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.2476569D-06
 !cdelt delta_charge(    372) =       0.85523768D-06
 TOTAL ENERGY FOR   372 -TH ITER=    -78.603096856893  edel =  -0.600446D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.815793547117 HA=    311.196625456140 XC=    -23.752355650932 LO=   -650.086357186709
 NL=     17.305060687849 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603096856893
 ! edeltb =  -0.600446D-03 hr (=  -0.300223D-04 hr/atom ) ( iter =     372 )
 << CPU Time Consumption -- TOP  10 Subroutines (  372) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52150 44.18     560       1
   2  16           evolve_WFs_in_subspace     0.20580 17.43       2       2
   3  12              energy_eigen_values     0.10600  8.98       2       3
   4  22                    m_CD_softpart     0.08460  7.17       1       4
   5  26                 Vnonlocal_W_RMMn     0.07610  6.45       6       5
   6   8               m_XC_cal_potential     0.04650  3.94       2       6
   7  10                    betar_dot_WFs     0.02940  2.49       4       7
   8  15                 m_ES_Vnonlocal_W     0.01540  1.30       2       8
   9   9            modified_gram_schmidt     0.00940  0.80       2       9
  10  23                    m_CD_hardpart     0.00350  0.30       1      10
 Total cputime of (  372 )-th iteration       1.18040 /   498.999 (sec.)
 ---- iteration(total, ionic, elelctronic) =      373      16       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.3302796D-06
 !cdelt delta_charge(    373) =       0.25595625D-06
 TOTAL ENERGY FOR   373 -TH ITER=    -78.603480321201  edel =  -0.383464D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.812701822368 HA=    311.389269943247 XC=    -23.751247326788 LO=   -650.275878851346
 NL=     17.303537801676 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603480321201
 ! edeltb =  -0.383464D-03 hr (=  -0.191732D-04 hr/atom ) ( iter =     373 )
 ---- iteration(total, ionic, elelctronic) =      374      16       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.1480117D-06
 !cdelt delta_charge(    374) =       0.20504826D-06
 TOTAL ENERGY FOR   374 -TH ITER=    -78.603553985420  edel =  -0.736642D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.812771079523 HA=    311.512162498347 XC=    -23.751312503697 LO=   -650.399424669244
 NL=     17.304113320010 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603553985420
 ! edeltb =  -0.736642D-04 hr (=  -0.368321D-05 hr/atom ) ( iter =     374 )
 ---- iteration(total, ionic, elelctronic) =      375      16       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.5705741D-07
 !cdelt delta_charge(    375) =       0.79509245D-07
 TOTAL ENERGY FOR   375 -TH ITER=    -78.603556507469  edel =  -0.252205D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.813493634452 HA=    311.515917169414 XC=    -23.751585772595 LO=   -650.403897980281
 NL=     17.304380151899 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603556507469
 ! edeltb =  -0.252205D-05 hr (=  -0.126102D-06 hr/atom ) ( iter =     375 )
 ---- iteration(total, ionic, elelctronic) =      376      16       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.2707550D-07
 !cdelt delta_charge(    376) =       0.10021726D-06
 TOTAL ENERGY FOR   376 -TH ITER=    -78.603561154907  edel =  -0.464744D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.813888225307 HA=    311.537162242679 XC=    -23.751753687779 LO=   -650.425598307427
 NL=     17.304604082670 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603561154907
 ! edeltb =  -0.464744D-05 hr (=  -0.232372D-06 hr/atom ) ( iter =     376 )
 ---- iteration(total, ionic, elelctronic) =      377      16       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.2042251D-07
 !cdelt delta_charge(    377) =       0.48577376D-07
 TOTAL ENERGY FOR   377 -TH ITER=    -78.603565265643  edel =  -0.411074D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.813906576551 HA=    311.556350545352 XC=    -23.751769008599 LO=   -650.444798892210
 NL=     17.304609223620 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603565265643
 ! edeltb =  -0.411074D-05 hr (=  -0.205537D-06 hr/atom ) ( iter =     377 )
 ---- iteration(total, ionic, elelctronic) =      378      16      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.1590496D-07
 !cdelt delta_charge(    378) =       0.44596753D-07
 TOTAL ENERGY FOR   378 -TH ITER=    -78.603567068661  edel =  -0.180302D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.814373591814 HA=    311.573274730311 XC=    -23.751943217964 LO=   -650.462300566264
 NL=     17.304892103800 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603567068661
 ! edeltb =  -0.180302D-05 hr (=  -0.901509D-07 hr/atom ) ( iter =     378 )
 ---- iteration(total, ionic, elelctronic) =      379      16      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.1157389D-07
 !cdelt delta_charge(    379) =       0.38219314D-07
 TOTAL ENERGY FOR   379 -TH ITER=    -78.603567736002  edel =  -0.667341D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.814526858579 HA=    311.581961364959 XC=    -23.751996402773 LO=   -650.471145417770
 NL=     17.304949571362 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603567736002
 ! edeltb =  -0.667341D-06 hr (=  -0.333670D-07 hr/atom ) ( iter =     379 )
 ---- iteration(total, ionic, elelctronic) =      380      16      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.1160995D-07
 !cdelt delta_charge(    380) =       0.38499595D-07
 TOTAL ENERGY FOR   380 -TH ITER=    -78.603568292366  edel =  -0.556364D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.814920287253 HA=    311.586319612035 XC=    -23.752143401031 LO=   -650.476002195393
 NL=     17.305201115128 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603568292366
 ! edeltb =  -0.556364D-06 hr (=  -0.278182D-07 hr/atom ) ( iter =     380 )
 ---- iteration(total, ionic, elelctronic) =      381      16      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.8095723D-08
 !cdelt delta_charge(    381) =       0.40280940D-07
 TOTAL ENERGY FOR   381 -TH ITER=    -78.603568340568  edel =  -0.482019D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.815168513961 HA=    311.588419368505 XC=    -23.752228376420 LO=   -650.478387127979
 NL=     17.305322991723 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603568340568
 ! edeltb =  -0.482019D-07 hr (=  -0.241010D-08 hr/atom ) ( iter =     381 )
 ---- iteration(total, ionic, elelctronic) =      382      16      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.7562401D-08
 !cdelt delta_charge(    382) =       0.19444276D-07
 TOTAL ENERGY FOR   382 -TH ITER=    -78.603568663791  edel =  -0.323223D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.815149118025 HA=    311.589027875065 XC=    -23.752218298307 LO=   -650.478943982160
 NL=     17.305280333945 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603568663791
 ! edeltb =  -0.323223D-06 hr (=  -0.161611D-07 hr/atom ) ( iter =     382 )
 ---- iteration(total, ionic, elelctronic) =      383      16      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.8498620D-08
 !cdelt delta_charge(    383) =       0.58685215D-07
 TOTAL ENERGY FOR   383 -TH ITER=    -78.603568348111  edel =   0.315679D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.815296495473 HA=    311.592153527120 XC=    -23.752276951170 LO=   -650.482239581324
 NL=     17.305361872148 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603568348111
 ! edeltb =   0.315679D-06 hr (=   0.157840D-07 hr/atom ) ( iter =     383 )
 ---- iteration(total, ionic, elelctronic) =      384      16      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.7056175D-08
 !cdelt delta_charge(    384) =       0.14161937D-07
 TOTAL ENERGY FOR   384 -TH ITER=    -78.603568973990  edel =  -0.625879D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.815418216978 HA=    311.596885888179 XC=    -23.752323256434 LO=   -650.487119637371
 NL=     17.305433525017 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603568973990
 ! edeltb =  -0.625879D-06 hr (=  -0.312939D-07 hr/atom ) ( iter =     384 )
 ---- iteration(total, ionic, elelctronic) =      385      16      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.7070809D-08
 !cdelt delta_charge(    385) =       0.46031916D-07
 TOTAL ENERGY FOR   385 -TH ITER=    -78.603568650442  edel =   0.323548D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.815562086777 HA=    311.601424794257 XC=    -23.752381368664 LO=   -650.491816453818
 NL=     17.305506001365 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603568650442
 ! edeltb =   0.323548D-06 hr (=   0.161774D-07 hr/atom ) ( iter =     385 )
 ---- iteration(total, ionic, elelctronic) =      386      16      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.6436253D-08
 !cdelt delta_charge(    386) =       0.83949004D-08
 TOTAL ENERGY FOR   386 -TH ITER=    -78.603569021508  edel =  -0.371066D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.815477129924 HA=    311.600644988979 XC=    -23.752345493536 LO=   -650.490921396480
 NL=     17.305439459963 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603569021508
 ! edeltb =  -0.371066D-06 hr (=  -0.185533D-07 hr/atom ) ( iter =     386 )
 ---- iteration(total, ionic, elelctronic) =      387      16      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.5482189D-08
 !cdelt delta_charge(    387) =       0.16978849D-07
 TOTAL ENERGY FOR   387 -TH ITER=    -78.603568974018  edel =   0.474901D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.815529259109 HA=    311.600992640194 XC=    -23.752366218844 LO=   -650.491334805876
 NL=     17.305473861757 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603568974018
 ! edeltb =   0.474901D-07 hr (=   0.237450D-08 hr/atom ) ( iter =     387 )
 ---- iteration(total, ionic, elelctronic) =      388      16      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.5120335D-08
 !cdelt delta_charge(    388) =       0.33264883D-08
 TOTAL ENERGY FOR   388 -TH ITER=    -78.603569032594  edel =  -0.585760D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.815512807312 HA=    311.599958746738 XC=    -23.752358779114 LO=   -650.490282236855
 NL=     17.305464139683 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603569032594
 ! edeltb =  -0.585760D-07 hr (=  -0.292880D-08 hr/atom ) ( iter =     388 )
 ---- iteration(total, ionic, elelctronic) =      389      16      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.4937795D-08
 !cdelt delta_charge(    389) =       0.70349882D-08
 TOTAL ENERGY FOR   389 -TH ITER=    -78.603569028496  edel =   0.409780D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.815562120451 HA=    311.599950886001 XC=    -23.752378226477 LO=   -650.490333937470
 NL=     17.305493839357 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603569028496
 ! edeltb =   0.409780D-08 hr (=   0.204890D-09 hr/atom ) ( iter =     389 )
 ---- iteration(total, ionic, elelctronic) =      390      16      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.4784586D-08
 !cdelt delta_charge(    390) =       0.49763820D-08
 TOTAL ENERGY FOR   390 -TH ITER=    -78.603569034631  edel =  -0.613424D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.815561699670 HA=    311.600368137627 XC=    -23.752377657619 LO=   -650.490746772503
 NL=     17.305489268552 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603569034631
 ! edeltb =  -0.613424D-08 hr (=  -0.306712D-09 hr/atom ) ( iter =     390 )
 ---- iteration(total, ionic, elelctronic) =      391      16      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.4697350D-08
 !cdelt delta_charge(    391) =       0.11510230D-08
 TOTAL ENERGY FOR   391 -TH ITER=    -78.603569040178  edel =  -0.554707D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.815561037957 HA=    311.600449674862 XC=    -23.752377240986 LO=   -650.490826419513
 NL=     17.305487617861 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603569040178
 ! edeltb =  -0.554707D-08 hr (=  -0.277353D-09 hr/atom ) ( iter =     391 )
 ---- iteration(total, ionic, elelctronic) =      392      16      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.4610026D-08
 !cdelt delta_charge(    392) =       0.57980059D-09
 TOTAL ENERGY FOR   392 -TH ITER=    -78.603569040909  edel =  -0.731674D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.815566443894 HA=    311.600642395477 XC=    -23.752379186348 LO=   -650.491024842372
 NL=     17.305489858797 EW=    236.918136289642 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603569040909
 ! edeltb =  -0.731674D-09 hr (=  -0.365837D-10 hr/atom ) ( iter =     392 )
 edeltb =  -0.7317D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.153946325117D-02
 !D forcmx =   0.153946325117D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    16     392 )
 !forc    1    4.581866    5.442000   11.962827    0.000192    0.000000    0.000541
 !forc    2    8.719305    5.442000   10.574372    0.000074    0.000000    0.000364
 !forc    3    4.028629    1.814000    9.256807   -0.001498    0.000000    0.000205
 !forc    4   10.806376    1.814000    9.111895   -0.001537    0.000000    0.000086
 !forc    5    0.185289    1.814000    6.836173   -0.000663    0.000000    0.000179
 !forc    6    7.253627    1.814000    6.174591   -0.000922    0.000000   -0.000994
 !forc    7    0.032751    5.442000    4.174315    0.000495    0.000000    0.001132
 !forc    8    7.313685    5.442000    3.591644   -0.000360    0.000000    0.000801
 !forc    9    3.472551    5.442000    1.310071    0.000174    0.000000   -0.000319
 !forc   10   11.100873    5.442000    1.290081    0.000069    0.000000   -0.000255
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0110520218
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.236854323005D+03
  ! iteration_ionic =           17
 << CPU Time Consumption -- TOP  10 Subroutines (  392) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54770 42.40     560       1
   2  16           evolve_WFs_in_subspace     0.20880 16.17       2       2
   3  12              energy_eigen_values     0.10160  7.87       2       3
   4  22                    m_CD_softpart     0.08970  6.94       1       4
   5  26                 Vnonlocal_W_RMMn     0.07930  6.14       6       5
   6  27         m_Force_term_drv_of_flmt     0.04820  3.73       1       6
   7   8               m_XC_cal_potential     0.04570  3.54       2       7
   8  10                    betar_dot_WFs     0.03320  2.57       4       8
   9  15                 m_ES_Vnonlocal_W     0.01770  1.37       2       9
  10   9            modified_gram_schmidt     0.01010  0.78       2      10
 Total cputime of (  392 )-th iteration       1.29160 /   522.888 (sec.)
 ---- iteration(total, ionic, elelctronic) =      393      17       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    393) =       0.33450365D-05
 TOTAL ENERGY FOR   393 -TH ITER=    -78.669041333392  edel =  -0.654723D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.748022104052 HA=    311.484192428099 XC=    -23.752426796708 LO=   -650.314369528183
 NL=     17.311217454171 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.669041333392
 ! edeltb =  -0.654723D-01 hr (=  -0.327361D-02 hr/atom ) ( iter =     393 )
 << CPU Time Consumption -- TOP  10 Subroutines (  393) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.73560 35.83     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59630 29.04       4       2
   3  18         decide_correction_vector     0.49220 23.97       4       3
   4  21  evolve_WFs_in_subspace (modified    0.25320 12.33       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22990 11.20       2       5
   6  16           evolve_WFs_in_subspace     0.21520 10.48       2       6
   7  22                    m_CD_softpart     0.08780  4.28       1       7
   8  15                 m_ES_Vnonlocal_W     0.06430  3.13       8       8
   9   8               m_XC_cal_potential     0.04390  2.14       2       9
  10  10                    betar_dot_WFs     0.04380  2.13       6      10
 Total cputime of (  393 )-th iteration       2.05320 /   524.941 (sec.)
 ---- iteration(total, ionic, elelctronic) =      394      17       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    394) =       0.21943692D-05
 TOTAL ENERGY FOR   394 -TH ITER=    -78.601930901212  edel =   0.671104D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.822258173507 HA=    310.957999262424 XC=    -23.754475470593 LO=   -649.789838650303
 NL=     17.307802778576 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.601930901212
 ! edeltb =   0.671104D-01 hr (=   0.335552D-02 hr/atom ) ( iter =     394 )
 ---- iteration(total, ionic, elelctronic) =      395      17       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    395) =       0.14215993D-05
 TOTAL ENERGY FOR   395 -TH ITER=    -78.602716958966  edel =  -0.786058D-03 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.819810915669 HA=    311.026065664597 XC=    -23.753733691600 LO=   -649.855420863095
 NL=     17.306238010286 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602716958966
 ! edeltb =  -0.786058D-03 hr (=  -0.393029D-04 hr/atom ) ( iter =     395 )
 ---- iteration(total, ionic, elelctronic) =      396      17       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.1982301D-06
 !cdelt delta_charge(    396) =       0.81748121D-06
 TOTAL ENERGY FOR   396 -TH ITER=    -78.603207462287  edel =  -0.490503D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.818526779223 HA=    311.145508997230 XC=    -23.753381299874 LO=   -649.973612609446
 NL=     17.305427665403 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603207462287
 ! edeltb =  -0.490503D-03 hr (=  -0.245252D-04 hr/atom ) ( iter =     396 )
 << CPU Time Consumption -- TOP  10 Subroutines (  396) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55040 44.14     560       1
   2  16           evolve_WFs_in_subspace     0.21570 17.30       2       2
   3  12              energy_eigen_values     0.10420  8.36       2       3
   4  22                    m_CD_softpart     0.09830  7.88       1       4
   5  26                 Vnonlocal_W_RMMn     0.07880  6.32       6       5
   6   8               m_XC_cal_potential     0.04800  3.85       2       6
   7  10                    betar_dot_WFs     0.03040  2.44       4       7
   8  15                 m_ES_Vnonlocal_W     0.01720  1.38       2       8
   9   9            modified_gram_schmidt     0.00970  0.78       2       9
  10  23                    m_CD_hardpart     0.00380  0.30       1      10
 Total cputime of (  396 )-th iteration       1.24690 /   530.199 (sec.)
 ---- iteration(total, ionic, elelctronic) =      397      17       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.2556062D-06
 !cdelt delta_charge(    397) =       0.23739218D-06
 TOTAL ENERGY FOR   397 -TH ITER=    -78.603532375323  edel =  -0.324913D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.816221220608 HA=    311.327972957895 XC=    -23.752603431413 LO=   -650.153588112948
 NL=     17.304141985359 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603532375323
 ! edeltb =  -0.324913D-03 hr (=  -0.162457D-04 hr/atom ) ( iter =     397 )
 ---- iteration(total, ionic, elelctronic) =      398      17       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.1211401D-06
 !cdelt delta_charge(    398) =       0.18585690D-06
 TOTAL ENERGY FOR   398 -TH ITER=    -78.603598562202  edel =  -0.661869D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.816480254260 HA=    311.441530813457 XC=    -23.752742605578 LO=   -650.267791167142
 NL=     17.304601137624 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603598562202
 ! edeltb =  -0.661869D-04 hr (=  -0.330934D-05 hr/atom ) ( iter =     398 )
 ---- iteration(total, ionic, elelctronic) =      399      17       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.5030971D-07
 !cdelt delta_charge(    399) =       0.76934955D-07
 TOTAL ENERGY FOR   399 -TH ITER=    -78.603603191273  edel =  -0.462907D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.817261563196 HA=    311.454919320972 XC=    -23.753033123737 LO=   -650.282047100874
 NL=     17.304973143994 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603603191273
 ! edeltb =  -0.462907D-05 hr (=  -0.231454D-06 hr/atom ) ( iter =     399 )
 ---- iteration(total, ionic, elelctronic) =      400      17       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.2545260D-07
 !cdelt delta_charge(    400) =       0.90075668D-07
 TOTAL ENERGY FOR   400 -TH ITER=    -78.603607899317  edel =  -0.470804D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.817626275470 HA=    311.477262242463 XC=    -23.753188008269 LO=   -650.304823132766
 NL=     17.305191718607 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603607899317
 ! edeltb =  -0.470804D-05 hr (=  -0.235402D-06 hr/atom ) ( iter =     400 )
 << CPU Time Consumption -- TOP  10 Subroutines (  400) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53120 44.25     560       1
   2  16           evolve_WFs_in_subspace     0.21150 17.62       2       2
   3  12              energy_eigen_values     0.10610  8.84       2       3
   4  22                    m_CD_softpart     0.08580  7.15       1       4
   5  26                 Vnonlocal_W_RMMn     0.07620  6.35       6       5
   6   8               m_XC_cal_potential     0.04440  3.70       2       6
   7  10                    betar_dot_WFs     0.02960  2.47       4       7
   8  15                 m_ES_Vnonlocal_W     0.01570  1.31       2       8
   9   9            modified_gram_schmidt     0.00960  0.80       2       9
  10  23                    m_CD_hardpart     0.00340  0.28       1      10
 Total cputime of (  400 )-th iteration       1.20040 /   535.127 (sec.)
 ---- iteration(total, ionic, elelctronic) =      401      17       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.1922810D-07
 !cdelt delta_charge(    401) =       0.45053717D-07
 TOTAL ENERGY FOR   401 -TH ITER=    -78.603611407135  edel =  -0.350782D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.817750431222 HA=    311.495751017571 XC=    -23.753247869569 LO=   -650.323446780561
 NL=     17.305258789026 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603611407135
 ! edeltb =  -0.350782D-05 hr (=  -0.175391D-06 hr/atom ) ( iter =     401 )
 << CPU Time Consumption -- TOP  10 Subroutines (  401) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54940 43.55     560       1
   2  16           evolve_WFs_in_subspace     0.21530 17.07       2       2
   3  12              energy_eigen_values     0.10810  8.57       2       3
   4  22                    m_CD_softpart     0.09150  7.25       1       4
   5  26                 Vnonlocal_W_RMMn     0.08200  6.50       6       5
   6   8               m_XC_cal_potential     0.04310  3.42       2       6
   7  10                    betar_dot_WFs     0.03030  2.40       4       7
   8  15                 m_ES_Vnonlocal_W     0.01570  1.24       2       8
   9   9            modified_gram_schmidt     0.01000  0.79       2       9
  10  23                    m_CD_hardpart     0.00320  0.25       1      10
 Total cputime of (  401 )-th iteration       1.26140 /   536.388 (sec.)
 ---- iteration(total, ionic, elelctronic) =      402      17      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.1452693D-07
 !cdelt delta_charge(    402) =       0.45435411D-07
 TOTAL ENERGY FOR   402 -TH ITER=    -78.603612974908  edel =  -0.156777D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.818289524905 HA=    311.509991849344 XC=    -23.753447383255 LO=   -650.338341025944
 NL=     17.305571054865 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603612974908
 ! edeltb =  -0.156777D-05 hr (=  -0.783887D-07 hr/atom ) ( iter =     402 )
 << CPU Time Consumption -- TOP  10 Subroutines (  402) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53580 44.11     560       1
   2  16           evolve_WFs_in_subspace     0.21360 17.58       2       2
   3  12              energy_eigen_values     0.10550  8.69       2       3
   4  22                    m_CD_softpart     0.08760  7.21       1       4
   5  26                 Vnonlocal_W_RMMn     0.07830  6.45       6       5
   6   8               m_XC_cal_potential     0.04380  3.61       2       6
   7  10                    betar_dot_WFs     0.02940  2.42       4       7
   8  15                 m_ES_Vnonlocal_W     0.01680  1.38       2       8
   9   9            modified_gram_schmidt     0.01070  0.88       2       9
  10  23                    m_CD_hardpart     0.00380  0.31       1      10
 Total cputime of (  402 )-th iteration       1.21470 /   537.603 (sec.)
 ---- iteration(total, ionic, elelctronic) =      403      17      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.1051645D-07
 !cdelt delta_charge(    403) =       0.38288294D-07
 TOTAL ENERGY FOR   403 -TH ITER=    -78.603613609692  edel =  -0.634784D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.818442664248 HA=    311.519662333468 XC=    -23.753500259189 LO=   -650.348162152246
 NL=     17.305620798851 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603613609692
 ! edeltb =  -0.634784D-06 hr (=  -0.317392D-07 hr/atom ) ( iter =     403 )
 ---- iteration(total, ionic, elelctronic) =      404      17      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.1107526D-07
 !cdelt delta_charge(    404) =       0.37372167D-07
 TOTAL ENERGY FOR   404 -TH ITER=    -78.603614227888  edel =  -0.618197D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.818787230783 HA=    311.524781147976 XC=    -23.753629782878 LO=   -650.353719395647
 NL=     17.305843566701 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614227888
 ! edeltb =  -0.618197D-06 hr (=  -0.309098D-07 hr/atom ) ( iter =     404 )
 ---- iteration(total, ionic, elelctronic) =      405      17      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.7453752D-08
 !cdelt delta_charge(    405) =       0.35865718D-07
 TOTAL ENERGY FOR   405 -TH ITER=    -78.603614317899  edel =  -0.900110D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.818999835922 HA=    311.526771194561 XC=    -23.753700661044 LO=   -650.355956638274
 NL=     17.305948945760 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614317899
 ! edeltb =  -0.900110D-07 hr (=  -0.450055D-08 hr/atom ) ( iter =     405 )
 ---- iteration(total, ionic, elelctronic) =      406      17      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.6988050D-08
 !cdelt delta_charge(    406) =       0.22612811D-07
 TOTAL ENERGY FOR   406 -TH ITER=    -78.603614489299  edel =  -0.171400D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.819018392069 HA=    311.525536121194 XC=    -23.753704425221 LO=   -650.354712643348
 NL=     17.305925060830 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614489299
 ! edeltb =  -0.171400D-06 hr (=  -0.856998D-08 hr/atom ) ( iter =     406 )
 ---- iteration(total, ionic, elelctronic) =      407      17      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.7478668D-08
 !cdelt delta_charge(    407) =       0.50768213D-07
 TOTAL ENERGY FOR   407 -TH ITER=    -78.603614238974  edel =   0.250324D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.819174716561 HA=    311.525289278557 XC=    -23.753765981795 LO=   -650.354642424518
 NL=     17.306007167044 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614238974
 ! edeltb =   0.250324D-06 hr (=   0.125162D-07 hr/atom ) ( iter =     407 )
 ---- iteration(total, ionic, elelctronic) =      408      17      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.6423715D-08
 !cdelt delta_charge(    408) =       0.16193647D-07
 TOTAL ENERGY FOR   408 -TH ITER=    -78.603614729292  edel =  -0.490318D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.819294296627 HA=    311.530807498088 XC=    -23.753812740648 LO=   -650.360305806394
 NL=     17.306079017857 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614729292
 ! edeltb =  -0.490318D-06 hr (=  -0.245159D-07 hr/atom ) ( iter =     408 )
 ---- iteration(total, ionic, elelctronic) =      409      17      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.6035605D-08
 !cdelt delta_charge(    409) =       0.36652745D-07
 TOTAL ENERGY FOR   409 -TH ITER=    -78.603614575612  edel =   0.153681D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.819379893137 HA=    311.538223844470 XC=    -23.753848146146 LO=   -650.367810702257
 NL=     17.306117530008 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614575612
 ! edeltb =   0.153681D-06 hr (=   0.768403D-08 hr/atom ) ( iter =     409 )
 ---- iteration(total, ionic, elelctronic) =      410      17      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.5819982D-08
 !cdelt delta_charge(    410) =       0.95520521D-08
 TOTAL ENERGY FOR   410 -TH ITER=    -78.603614799948  edel =  -0.224336D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.819344000720 HA=    311.537484904780 XC=    -23.753831254236 LO=   -650.367011474077
 NL=     17.306076017688 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614799948
 ! edeltb =  -0.224336D-06 hr (=  -0.112168D-07 hr/atom ) ( iter =     410 )
 ---- iteration(total, ionic, elelctronic) =      411      17      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.5018413D-08
 !cdelt delta_charge(    411) =       0.17080765D-07
 TOTAL ENERGY FOR   411 -TH ITER=    -78.603614766318  edel =   0.336300D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.819382921836 HA=    311.537927691515 XC=    -23.753847240118 LO=   -650.367500331647
 NL=     17.306099186920 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614766318
 ! edeltb =   0.336300D-07 hr (=   0.168150D-08 hr/atom ) ( iter =     411 )
 ---- iteration(total, ionic, elelctronic) =      412      17      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.4749358D-08
 !cdelt delta_charge(    412) =       0.43027200D-08
 TOTAL ENERGY FOR   412 -TH ITER=    -78.603614823161  edel =  -0.568429D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.819375147447 HA=    311.537163218703 XC=    -23.753843012965 LO=   -650.366728453856
 NL=     17.306095272333 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614823161
 ! edeltb =  -0.568429D-07 hr (=  -0.284215D-08 hr/atom ) ( iter =     412 )
 ---- iteration(total, ionic, elelctronic) =      413      17      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.4610326D-08
 !cdelt delta_charge(    413) =       0.61757574D-08
 TOTAL ENERGY FOR   413 -TH ITER=    -78.603614820956  edel =   0.220474D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.819393846967 HA=    311.536384682291 XC=    -23.753850282714 LO=   -650.365975307456
 NL=     17.306109234779 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614820956
 ! edeltb =   0.220474D-08 hr (=   0.110237D-09 hr/atom ) ( iter =     413 )
 ---- iteration(total, ionic, elelctronic) =      414      17      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.4471156D-08
 !cdelt delta_charge(    414) =       0.48842761D-08
 TOTAL ENERGY FOR   414 -TH ITER=    -78.603614824452  edel =  -0.349625D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.819397144378 HA=    311.536551232930 XC=    -23.753851380123 LO=   -650.366142088586
 NL=     17.306107261772 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614824452
 ! edeltb =  -0.349625D-08 hr (=  -0.174813D-09 hr/atom ) ( iter =     414 )
 ---- iteration(total, ionic, elelctronic) =      415      17      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.4384238D-08
 !cdelt delta_charge(    415) =       0.14877465D-08
 TOTAL ENERGY FOR   415 -TH ITER=    -78.603614829176  edel =  -0.472394D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.819399539746 HA=    311.536456618606 XC=    -23.753852125178 LO=   -650.366049429081
 NL=     17.306107561554 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614829176
 ! edeltb =  -0.472394D-08 hr (=  -0.236197D-09 hr/atom ) ( iter =     415 )
 ---- iteration(total, ionic, elelctronic) =      416      17      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.4307261D-08
 !cdelt delta_charge(    416) =       0.45916223D-09
 TOTAL ENERGY FOR   416 -TH ITER=    -78.603614830102  edel =  -0.925411D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.819404948207 HA=    311.536527644173 XC=    -23.753854171682 LO=   -650.366125735596
 NL=     17.306109479620 EW=    236.854323005177 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603614830102
 ! edeltb =  -0.925411D-09 hr (=  -0.462705D-10 hr/atom ) ( iter =     416 )
 edeltb =  -0.9254D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.186672323492D-02
 !D forcmx =   0.186672323492D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    17     416 )
 !forc    1    4.586470    5.442000   11.963524   -0.000191    0.000000    0.000634
 !forc    2    8.719289    5.442000   10.575245   -0.000066    0.000000    0.000508
 !forc    3    4.024871    1.814000    9.260138   -0.001602    0.000000   -0.000064
 !forc    4   10.796438    1.814000    9.110044   -0.000917    0.000000    0.000201
 !forc    5    0.174888    1.814000    6.839910   -0.000004    0.000000   -0.000078
 !forc    6    7.251295    1.814000    6.175875   -0.001404    0.000000   -0.001230
 !forc    7    0.032739    5.442000    4.173260    0.000644    0.000000    0.001448
 !forc    8    7.313777    5.442000    3.592164   -0.000407    0.000000    0.000858
 !forc    9    3.474668    5.442000    1.307643   -0.000005    0.000000   -0.000071
 !forc   10   11.101543    5.442000    1.291868   -0.000045    0.000000   -0.000367
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0112401025
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.236752333036D+03
  ! iteration_ionic =           18
 << CPU Time Consumption -- TOP  10 Subroutines (  416) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54770 42.08     560       1
   2  16           evolve_WFs_in_subspace     0.20970 16.11       2       2
   3  12              energy_eigen_values     0.11570  8.89       2       3
   4  22                    m_CD_softpart     0.09000  6.91       1       4
   5  26                 Vnonlocal_W_RMMn     0.07830  6.02       6       5
   6   8               m_XC_cal_potential     0.04750  3.65       2       6
   7  27         m_Force_term_drv_of_flmt     0.04630  3.56       1       7
   8  10                    betar_dot_WFs     0.03340  2.57       4       8
   9  15                 m_ES_Vnonlocal_W     0.01590  1.22       2       9
  10   9            modified_gram_schmidt     0.00920  0.71       2      10
 Total cputime of (  416 )-th iteration       1.30160 /   554.698 (sec.)
 ---- iteration(total, ionic, elelctronic) =      417      18       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    417) =       0.36591890D-05
 TOTAL ENERGY FOR   417 -TH ITER=    -78.707042940927  edel =  -0.103428D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.714271665697 HA=    311.470253272688 XC=    -23.753598817440 LO=   -650.200489965545
 NL=     17.310187867310 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.707042940927
 ! edeltb =  -0.103428D+00 hr (=  -0.517141D-02 hr/atom ) ( iter =     417 )
 << CPU Time Consumption -- TOP  10 Subroutines (  417) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.73250 35.95     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59090 29.00       4       2
   3  18         decide_correction_vector     0.48350 23.73       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24280 11.92       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22810 11.20       2       5
   6  16           evolve_WFs_in_subspace     0.22760 11.17       2       6
   7  22                    m_CD_softpart     0.08520  4.18       1       7
   8  15                 m_ES_Vnonlocal_W     0.06600  3.24       8       8
   9  10                    betar_dot_WFs     0.04750  2.33       6       9
  10   8               m_XC_cal_potential     0.04370  2.14       2      10
 Total cputime of (  417 )-th iteration       2.03740 /   556.735 (sec.)
 ---- iteration(total, ionic, elelctronic) =      418      18       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    418) =       0.20755267D-05
 TOTAL ENERGY FOR   418 -TH ITER=    -78.601887028543  edel =   0.105156D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.818968037185 HA=    310.615082732713 XC=    -23.753415308216 LO=   -649.341412399794
 NL=     17.306556873206 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.601887028543
 ! edeltb =   0.105156D+00 hr (=   0.525780D-02 hr/atom ) ( iter =     418 )
 ---- iteration(total, ionic, elelctronic) =      419      18       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    419) =       0.14280935D-05
 TOTAL ENERGY FOR   419 -TH ITER=    -78.602564829183  edel =  -0.677801D-03 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.817870439890 HA=    310.750199444053 XC=    -23.753095007973 LO=   -649.475121673151
 NL=     17.305248931636 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602564829183
 ! edeltb =  -0.677801D-03 hr (=  -0.338900D-04 hr/atom ) ( iter =     419 )
 ---- iteration(total, ionic, elelctronic) =      420      18       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.1772066D-06
 !cdelt delta_charge(    420) =       0.85590294D-06
 TOTAL ENERGY FOR   420 -TH ITER=    -78.603085909940  edel =  -0.521081D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.817344474677 HA=    310.911953869597 XC=    -23.752956061835 LO=   -649.636324029878
 NL=     17.304562801136 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603085909940
 ! edeltb =  -0.521081D-03 hr (=  -0.260540D-04 hr/atom ) ( iter =     420 )
 << CPU Time Consumption -- TOP  10 Subroutines (  420) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52080 43.28     560       1
   2  16           evolve_WFs_in_subspace     0.21160 17.58       2       2
   3  12              energy_eigen_values     0.10250  8.52       2       3
   4  22                    m_CD_softpart     0.08660  7.20       1       4
   5  26                 Vnonlocal_W_RMMn     0.07890  6.56       6       5
   6   8               m_XC_cal_potential     0.05310  4.41       2       6
   7  10                    betar_dot_WFs     0.03000  2.49       4       7
   8  15                 m_ES_Vnonlocal_W     0.01570  1.30       2       8
   9   9            modified_gram_schmidt     0.00970  0.81       2       9
  10  23                    m_CD_hardpart     0.00350  0.29       1      10
 Total cputime of (  420 )-th iteration       1.20330 /   561.960 (sec.)
 ---- iteration(total, ionic, elelctronic) =      421      18       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.2766905D-06
 !cdelt delta_charge(    421) =       0.25415168D-06
 TOTAL ENERGY FOR   421 -TH ITER=    -78.603539617553  edel =  -0.453708D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.816327759844 HA=    311.172880229500 XC=    -23.752627438444 LO=   -649.896133265672
 NL=     17.303680060857 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603539617553
 ! edeltb =  -0.453708D-03 hr (=  -0.226854D-04 hr/atom ) ( iter =     421 )
 ---- iteration(total, ionic, elelctronic) =      422      18       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.1484947D-06
 !cdelt delta_charge(    422) =       0.22260370D-06
 TOTAL ENERGY FOR   422 -TH ITER=    -78.603640877248  edel =  -0.101260D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.817685971269 HA=    311.330716959473 XC=    -23.753216287789 LO=   -650.055759362545
 NL=     17.304598805980 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603640877248
 ! edeltb =  -0.101260D-03 hr (=  -0.506298D-05 hr/atom ) ( iter =     422 )
 ---- iteration(total, ionic, elelctronic) =      423      18       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.6529777D-07
 !cdelt delta_charge(    423) =       0.85490369D-07
 TOTAL ENERGY FOR   423 -TH ITER=    -78.603643623599  edel =  -0.274635D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.818522631787 HA=    311.333643480245 XC=    -23.753510424959 LO=   -650.059679469674
 NL=     17.305047122640 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603643623599
 ! edeltb =  -0.274635D-05 hr (=  -0.137318D-06 hr/atom ) ( iter =     423 )
 << CPU Time Consumption -- TOP  10 Subroutines (  423) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55840 43.90     560       1
   2  16           evolve_WFs_in_subspace     0.20260 15.93       2       2
   3  12              energy_eigen_values     0.11450  9.00       2       3
   4  22                    m_CD_softpart     0.09060  7.12       1       4
   5  26                 Vnonlocal_W_RMMn     0.08580  6.75       6       5
   6   8               m_XC_cal_potential     0.04860  3.82       2       6
   7  10                    betar_dot_WFs     0.03320  2.61       4       7
   8  15                 m_ES_Vnonlocal_W     0.01630  1.28       2       8
   9   9            modified_gram_schmidt     0.01130  0.89       2       9
  10  23                    m_CD_hardpart     0.00370  0.29       1      10
 Total cputime of (  423 )-th iteration       1.27190 /   565.632 (sec.)
 ---- iteration(total, ionic, elelctronic) =      424      18       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.3152676D-07
 !cdelt delta_charge(    424) =       0.91805460D-07
 TOTAL ENERGY FOR   424 -TH ITER=    -78.603650137246  edel =  -0.651365D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.819026727529 HA=    311.359945058445 XC=    -23.753718718385 LO=   -650.086558575944
 NL=     17.305322334746 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603650137246
 ! edeltb =  -0.651365D-05 hr (=  -0.325682D-06 hr/atom ) ( iter =     424 )
 ---- iteration(total, ionic, elelctronic) =      425      18       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.2377799D-07
 !cdelt delta_charge(    425) =       0.53492465D-07
 TOTAL ENERGY FOR   425 -TH ITER=    -78.603655861172  edel =  -0.572393D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.819494882040 HA=    311.388146525655 XC=    -23.753898128217 LO=   -650.115279986206
 NL=     17.305547809193 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603655861172
 ! edeltb =  -0.572393D-05 hr (=  -0.286196D-06 hr/atom ) ( iter =     425 )
 << CPU Time Consumption -- TOP  10 Subroutines (  425) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54330 45.05     560       1
   2  16           evolve_WFs_in_subspace     0.21290 17.65       2       2
   3  12              energy_eigen_values     0.11170  9.26       2       3
   4  22                    m_CD_softpart     0.08720  7.23       1       4
   5  26                 Vnonlocal_W_RMMn     0.07740  6.42       6       5
   6   8               m_XC_cal_potential     0.04480  3.71       2       6
   7  10                    betar_dot_WFs     0.03020  2.50       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.29       2       8
   9   9            modified_gram_schmidt     0.00990  0.82       2       9
  10  23                    m_CD_hardpart     0.00350  0.29       1      10
 Total cputime of (  425 )-th iteration       1.20610 /   568.125 (sec.)
 ---- iteration(total, ionic, elelctronic) =      426      18      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.1558600D-07
 !cdelt delta_charge(    426) =       0.53421730D-07
 TOTAL ENERGY FOR   426 -TH ITER=    -78.603657661488  edel =  -0.180032D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.820220752303 HA=    311.398234308985 XC=    -23.754162870915 LO=   -650.126227049002
 NL=     17.305944160776 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603657661488
 ! edeltb =  -0.180032D-05 hr (=  -0.900158D-07 hr/atom ) ( iter =     426 )
 ---- iteration(total, ionic, elelctronic) =      427      18      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.1219764D-07
 !cdelt delta_charge(    427) =       0.37999421D-07
 TOTAL ENERGY FOR   427 -TH ITER=    -78.603659550376  edel =  -0.188889D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.820634406880 HA=    311.421768148406 XC=    -23.754306424221 LO=   -650.150224525059
 NL=     17.306135807255 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603659550376
 ! edeltb =  -0.188889D-05 hr (=  -0.944444D-07 hr/atom ) ( iter =     427 )
 ---- iteration(total, ionic, elelctronic) =      428      18      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.1114855D-07
 !cdelt delta_charge(    428) =       0.45212543D-07
 TOTAL ENERGY FOR   428 -TH ITER=    -78.603660028992  edel =  -0.478616D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.820970111481 HA=    311.430933850730 XC=    -23.754436850095 LO=   -650.159793699325
 NL=     17.306333521853 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603660028992
 ! edeltb =  -0.478616D-06 hr (=  -0.239308D-07 hr/atom ) ( iter =     428 )
 ---- iteration(total, ionic, elelctronic) =      429      18      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.8176112D-08
 !cdelt delta_charge(    429) =       0.41317850D-07
 TOTAL ENERGY FOR   429 -TH ITER=    -78.603659853209  edel =   0.175783D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.821147706476 HA=    311.417789277658 XC=    -23.754497389421 LO=   -650.146879126074
 NL=     17.306446641789 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603659853209
 ! edeltb =   0.175783D-06 hr (=   0.878916D-08 hr/atom ) ( iter =     429 )
 ---- iteration(total, ionic, elelctronic) =      430      18      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.7559492D-08
 !cdelt delta_charge(    430) =       0.43144914D-07
 TOTAL ENERGY FOR   430 -TH ITER=    -78.603659752545  edel =   0.100664D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.821280153408 HA=    311.414999541980 XC=    -23.754546263606 LO=   -650.144213897155
 NL=     17.306487676465 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603659752545
 ! edeltb =   0.100664D-06 hr (=   0.503321D-08 hr/atom ) ( iter =     430 )
 ---- iteration(total, ionic, elelctronic) =      431      18      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.6311972D-08
 !cdelt delta_charge(    431) =       0.19877893D-07
 TOTAL ENERGY FOR   431 -TH ITER=    -78.603660490610  edel =  -0.738065D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.821367148810 HA=    311.431602962305 XC=    -23.754582123315 LO=   -650.160869565294
 NL=     17.306488050520 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603660490610
 ! edeltb =  -0.738065D-06 hr (=  -0.369033D-07 hr/atom ) ( iter =     431 )
 ---- iteration(total, ionic, elelctronic) =      432      18      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.5522636D-08
 !cdelt delta_charge(    432) =       0.14528502D-07
 TOTAL ENERGY FOR   432 -TH ITER=    -78.603660499134  edel =  -0.852387D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.821465960716 HA=    311.436102328909 XC=    -23.754624224370 LO=   -650.165474015399
 NL=     17.306536414647 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603660499134
 ! edeltb =  -0.852387D-08 hr (=  -0.426193D-09 hr/atom ) ( iter =     432 )
 ---- iteration(total, ionic, elelctronic) =      433      18      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.4856603D-08
 !cdelt delta_charge(    433) =       0.55057596D-08
 TOTAL ENERGY FOR   433 -TH ITER=    -78.603660533510  edel =  -0.343760D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.821507306869 HA=    311.435825536730 XC=    -23.754636217070 LO=   -650.165245285487
 NL=     17.306555089086 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603660533510
 ! edeltb =  -0.343760D-07 hr (=  -0.171880D-08 hr/atom ) ( iter =     433 )
 ---- iteration(total, ionic, elelctronic) =      434      18      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.4381122D-08
 !cdelt delta_charge(    434) =       0.34985919D-08
 TOTAL ENERGY FOR   434 -TH ITER=    -78.603660521601  edel =   0.119095D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.821554044216 HA=    311.436452327280 XC=    -23.754654058429 LO=   -650.165917940350
 NL=     17.306572069320 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603660521601
 ! edeltb =   0.119095D-07 hr (=   0.595474D-09 hr/atom ) ( iter =     434 )
 ---- iteration(total, ionic, elelctronic) =      435      18      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.4121463D-08
 !cdelt delta_charge(    435) =       0.14660175D-08
 TOTAL ENERGY FOR   435 -TH ITER=    -78.603660531486  edel =  -0.988564D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.821530421178 HA=    311.434967470322 XC=    -23.754644357822 LO=   -650.164403930600
 NL=     17.306556829073 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603660531486
 ! edeltb =  -0.988564D-08 hr (=  -0.494282D-09 hr/atom ) ( iter =     435 )
 ---- iteration(total, ionic, elelctronic) =      436      18      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.3904848D-08
 !cdelt delta_charge(    436) =       0.90659038D-09
 TOTAL ENERGY FOR   436 -TH ITER=    -78.603660546933  edel =  -0.154463D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.821548134171 HA=    311.434867664576 XC=    -23.754651132259 LO=   -650.164323053994
 NL=     17.306564804211 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603660546933
 ! edeltb =  -0.154463D-07 hr (=  -0.772314D-09 hr/atom ) ( iter =     436 )
 << CPU Time Consumption -- TOP  10 Subroutines (  436) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.64910 44.20     560       1
   2  16           evolve_WFs_in_subspace     0.20510 13.97       2       2
   3  12              energy_eigen_values     0.13730  9.35       2       3
   4  22                    m_CD_softpart     0.13100  8.92       1       4
   5  26                 Vnonlocal_W_RMMn     0.08910  6.07       6       5
   6   8               m_XC_cal_potential     0.06500  4.43       2       6
   7  10                    betar_dot_WFs     0.03700  2.52       4       7
   8   9            modified_gram_schmidt     0.01850  1.26       2       8
   9  15                 m_ES_Vnonlocal_W     0.01510  1.03       2       9
  10  25                   m_CD_mix_pulay     0.01420  0.97       1      10
 Total cputime of (  436 )-th iteration       1.46860 /   581.782 (sec.)
 ---- iteration(total, ionic, elelctronic) =      437      18      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.3767457D-08
 !cdelt delta_charge(    437) =       0.61005231D-09
 TOTAL ENERGY FOR   437 -TH ITER=    -78.603660547436  edel =  -0.503491D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.821550317965 HA=    311.435008878252 XC=    -23.754651718298 LO=   -650.164465293115
 NL=     17.306564231397 EW=    236.752333036363 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603660547436
 ! edeltb =  -0.503491D-09 hr (=  -0.251745D-10 hr/atom ) ( iter =     437 )
 edeltb =  -0.5035D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.213745719847D-02
 !D forcmx =   0.213745719847D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    18     437 )
 !forc    1    4.590221    5.442000   11.966612   -0.000578    0.000000    0.000531
 !forc    2    8.718159    5.442000   10.575971   -0.000261    0.000000    0.000655
 !forc    3    4.019375    1.814000    9.263062   -0.001473    0.000000   -0.000176
 !forc    4   10.785547    1.814000    9.108524   -0.000317    0.000000    0.000206
 !forc    5    0.164361    1.814000    6.843852    0.000542    0.000000   -0.000192
 !forc    6    7.247652    1.814000    6.174768   -0.001880    0.000000   -0.001018
 !forc    7    0.033912    5.442000    4.174935    0.000614    0.000000    0.001357
 !forc    8    7.313298    5.442000    3.593719   -0.000348    0.000000    0.000568
 !forc    9    3.476632    5.442000    1.305222   -0.000206    0.000000    0.000243
 !forc   10   11.102312    5.442000    1.293207   -0.000081    0.000000   -0.000241
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0130136567
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.236577153769D+03
  ! iteration_ionic =           19
 << CPU Time Consumption -- TOP  10 Subroutines (  437) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.62200 41.01     560       1
   2  16           evolve_WFs_in_subspace     0.34640 22.84       2       2
   3  12              energy_eigen_values     0.10730  7.08       2       3
   4  26                 Vnonlocal_W_RMMn     0.09020  5.95       6       4
   5  22                    m_CD_softpart     0.08860  5.84       1       5
   6  27         m_Force_term_drv_of_flmt     0.04610  3.04       1       6
   7   8               m_XC_cal_potential     0.04510  2.97       2       7
   8  10                    betar_dot_WFs     0.03800  2.51       4       8
   9  15                 m_ES_Vnonlocal_W     0.02450  1.62       2       9
  10   9            modified_gram_schmidt     0.01070  0.71       2      10
 Total cputime of (  437 )-th iteration       1.51660 /   583.298 (sec.)
 ---- iteration(total, ionic, elelctronic) =      438      19       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    438) =       0.45950242D-05
 TOTAL ENERGY FOR   438 -TH ITER=    -78.780287746394  edel =  -0.176627D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.643291622544 HA=    311.387288624135 XC=    -23.754002860464 LO=   -649.942449837617
 NL=     17.308430935816 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.780287746394
 ! edeltb =  -0.176627D+00 hr (=  -0.883136D-02 hr/atom ) ( iter =     438 )
 << CPU Time Consumption -- TOP  10 Subroutines (  438) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.73110 35.83     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59810 29.31       4       2
   3  18         decide_correction_vector     0.47800 23.42       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24560 12.04       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.23130 11.33       2       5
   6  16           evolve_WFs_in_subspace     0.20920 10.25       2       6
   7  22                    m_CD_softpart     0.09690  4.75       1       7
   8  15                 m_ES_Vnonlocal_W     0.06630  3.25       8       8
   9   8               m_XC_cal_potential     0.04950  2.43       2       9
  10  10                    betar_dot_WFs     0.04400  2.16       6      10
 Total cputime of (  438 )-th iteration       2.04060 /   585.339 (sec.)
 ---- iteration(total, ionic, elelctronic) =      439      19       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    439) =       0.25789655D-05
 TOTAL ENERGY FOR   439 -TH ITER=    -78.600266118564  edel =   0.180022D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.810458656781 HA=    309.924559368152 XC=    -23.750498114377 LO=   -648.465739033473
 NL=     17.303799235162 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600266118564
 ! edeltb =   0.180022D+00 hr (=   0.900108D-02 hr/atom ) ( iter =     439 )
 << CPU Time Consumption -- TOP  10 Subroutines (  439) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.83170 35.98     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.67330 29.13       4       2
   3  18         decide_correction_vector     0.61800 26.73       4       3
   4  21  evolve_WFs_in_subspace (modified    0.26650 11.53       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.25360 10.97       2       5
   6  16           evolve_WFs_in_subspace     0.23610 10.21       2       6
   7  22                    m_CD_softpart     0.09870  4.27       1       7
   8  15                 m_ES_Vnonlocal_W     0.07130  3.08       8       8
   9   8               m_XC_cal_potential     0.05030  2.18       2       9
  10  19                    betar_dot_Psi     0.04240  1.83       4      10
 Total cputime of (  439 )-th iteration       2.31160 /   587.650 (sec.)
 ---- iteration(total, ionic, elelctronic) =      440      19       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    440) =       0.17606103D-05
 TOTAL ENERGY FOR   440 -TH ITER=    -78.601511512801  edel =  -0.124539D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.811030138946 HA=    310.184969135240 XC=    -23.750661951813 LO=   -648.726750828325
 NL=     17.302748223959 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.601511512801
 ! edeltb =  -0.124539D-02 hr (=  -0.622697D-04 hr/atom ) ( iter =     440 )
 << CPU Time Consumption -- TOP  10 Subroutines (  440) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.75620 37.27     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59490 29.32       4       2
   3  18         decide_correction_vector     0.48580 23.94       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24530 12.09       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.24350 12.00       2       5
   6  16           evolve_WFs_in_subspace     0.21760 10.73       2       6
   7  22                    m_CD_softpart     0.08680  4.28       1       7
   8  15                 m_ES_Vnonlocal_W     0.06850  3.38       8       8
   9   8               m_XC_cal_potential     0.04560  2.25       2       9
  10  10                    betar_dot_WFs     0.02960  1.46       4      10
 Total cputime of (  440 )-th iteration       2.02890 /   589.680 (sec.)
 ---- iteration(total, ionic, elelctronic) =      441      19       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.2578981D-06
 !cdelt delta_charge(    441) =       0.10757059D-05
 TOTAL ENERGY FOR   441 -TH ITER=    -78.602474962402  edel =  -0.963450D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.811708318101 HA=    310.443734673000 XC=    -23.750850104004 LO=   -648.986490105258
 NL=     17.302268486567 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602474962402
 ! edeltb =  -0.963450D-03 hr (=  -0.481725D-04 hr/atom ) ( iter =     441 )
 << CPU Time Consumption -- TOP  10 Subroutines (  441) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.65160 45.40     560       1
   2  16           evolve_WFs_in_subspace     0.22660 15.79       2       2
   3  22                    m_CD_softpart     0.13490  9.40       1       3
   4  12              energy_eigen_values     0.11310  7.88       2       4
   5  26                 Vnonlocal_W_RMMn     0.08680  6.05       6       5
   6   8               m_XC_cal_potential     0.05250  3.66       2       6
   7  10                    betar_dot_WFs     0.03650  2.54       4       7
   8  15                 m_ES_Vnonlocal_W     0.01600  1.11       2       8
   9   9            modified_gram_schmidt     0.01330  0.93       2       9
  10  23                    m_CD_hardpart     0.00380  0.26       1      10
 Total cputime of (  441 )-th iteration       1.43540 /   591.115 (sec.)
 ---- iteration(total, ionic, elelctronic) =      442      19       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.4564215D-06
 !cdelt delta_charge(    442) =       0.37977219D-06
 TOTAL ENERGY FOR   442 -TH ITER=    -78.603466669017  edel =  -0.991707D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.812983170476 HA=    310.882590391942 XC=    -23.751295681572 LO=   -649.427031207460
 NL=     17.302132888405 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603466669017
 ! edeltb =  -0.991707D-03 hr (=  -0.495853D-04 hr/atom ) ( iter =     442 )
 << CPU Time Consumption -- TOP  10 Subroutines (  442) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.66850 44.89     560       1
   2  16           evolve_WFs_in_subspace     0.21420 14.38       2       2
   3  12              energy_eigen_values     0.13770  9.25       2       3
   4  22                    m_CD_softpart     0.11740  7.88       1       4
   5  26                 Vnonlocal_W_RMMn     0.09160  6.15       6       5
   6   8               m_XC_cal_potential     0.06450  4.33       2       6
   7  10                    betar_dot_WFs     0.03680  2.47       4       7
   8  15                 m_ES_Vnonlocal_W     0.01630  1.09       2       8
   9   9            modified_gram_schmidt     0.01470  0.99       2       9
  10  23                    m_CD_hardpart     0.00370  0.25       1      10
 Total cputime of (  442 )-th iteration       1.48930 /   592.604 (sec.)
 ---- iteration(total, ionic, elelctronic) =      443      19       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.2750207D-06
 !cdelt delta_charge(    443) =       0.32576799D-06
 TOTAL ENERGY FOR   443 -TH ITER=    -78.603680235468  edel =  -0.213566D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.815647883814 HA=    311.122383522306 XC=    -23.752436351012 LO=   -649.670182945694
 NL=     17.303753885927 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603680235468
 ! edeltb =  -0.213566D-03 hr (=  -0.106783D-04 hr/atom ) ( iter =     443 )
 ---- iteration(total, ionic, elelctronic) =      444      19       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.1226525D-06
 !cdelt delta_charge(    444) =       0.12060569D-06
 TOTAL ENERGY FOR   444 -TH ITER=    -78.603674652148  edel =   0.558332D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.816408306285 HA=    311.099642599058 XC=    -23.752698118768 LO=   -649.648462313714
 NL=     17.304281105800 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603674652148
 ! edeltb =   0.558332D-05 hr (=   0.279166D-06 hr/atom ) ( iter =     444 )
 << CPU Time Consumption -- TOP  10 Subroutines (  444) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.62470 43.94     560       1
   2  16           evolve_WFs_in_subspace     0.24460 17.20       2       2
   3  12              energy_eigen_values     0.12670  8.91       2       3
   4  22                    m_CD_softpart     0.09380  6.60       1       4
   5  26                 Vnonlocal_W_RMMn     0.09360  6.58       6       5
   6   8               m_XC_cal_potential     0.05720  4.02       2       6
   7  10                    betar_dot_WFs     0.03430  2.41       4       7
   8  15                 m_ES_Vnonlocal_W     0.01770  1.24       2       8
   9   9            modified_gram_schmidt     0.01380  0.97       2       9
  10  23                    m_CD_hardpart     0.00370  0.26       1      10
 Total cputime of (  444 )-th iteration       1.42170 /   595.558 (sec.)
 ---- iteration(total, ionic, elelctronic) =      445      19       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.5747414D-07
 !cdelt delta_charge(    445) =       0.12232555D-06
 TOTAL ENERGY FOR   445 -TH ITER=    -78.603692551061  edel =  -0.178989D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.817347495833 HA=    311.145073399975 XC=    -23.753063338880 LO=   -649.694944316355
 NL=     17.304740439174 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603692551061
 ! edeltb =  -0.178989D-04 hr (=  -0.894946D-06 hr/atom ) ( iter =     445 )
 ---- iteration(total, ionic, elelctronic) =      446      19       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.4237444D-07
 !cdelt delta_charge(    446) =       0.85451065D-07
 TOTAL ENERGY FOR   446 -TH ITER=    -78.603707684195  edel =  -0.151331D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.818392193840 HA=    311.201154314240 XC=    -23.753424648179 LO=   -649.752124576952
 NL=     17.305141263664 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603707684195
 ! edeltb =  -0.151331D-04 hr (=  -0.756657D-06 hr/atom ) ( iter =     446 )
 << CPU Time Consumption -- TOP  10 Subroutines (  446) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.60290 44.10     560       1
   2  16           evolve_WFs_in_subspace     0.23480 17.17       2       2
   3  12              energy_eigen_values     0.11290  8.26       2       3
   4  22                    m_CD_softpart     0.09350  6.84       1       4
   5  26                 Vnonlocal_W_RMMn     0.08750  6.40       6       5
   6   8               m_XC_cal_potential     0.04680  3.42       2       6
   7  10                    betar_dot_WFs     0.03230  2.36       4       7
   8  15                 m_ES_Vnonlocal_W     0.01670  1.22       2       8
   9   9            modified_gram_schmidt     0.00990  0.72       2       9
  10  23                    m_CD_hardpart     0.00340  0.25       1      10
 Total cputime of (  446 )-th iteration       1.36720 /   598.337 (sec.)
 ---- iteration(total, ionic, elelctronic) =      447      19      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.2810864D-07
 !cdelt delta_charge(    447) =       0.76830829D-07
 TOTAL ENERGY FOR   447 -TH ITER=    -78.603710483637  edel =  -0.279944D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.819397197182 HA=    311.208512197137 XC=    -23.753810720310 LO=   -649.760705953437
 NL=     17.305743026599 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603710483637
 ! edeltb =  -0.279944D-05 hr (=  -0.139972D-06 hr/atom ) ( iter =     447 )
 << CPU Time Consumption -- TOP  10 Subroutines (  447) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.58180 44.30     560       1
   2  16           evolve_WFs_in_subspace     0.21610 16.45       2       2
   3  12              energy_eigen_values     0.12930  9.84       2       3
   4  22                    m_CD_softpart     0.09420  7.17       1       4
   5  26                 Vnonlocal_W_RMMn     0.08950  6.81       6       5
   6   8               m_XC_cal_potential     0.04500  3.43       2       6
   7  10                    betar_dot_WFs     0.03320  2.53       4       7
   8  15                 m_ES_Vnonlocal_W     0.01610  1.23       2       8
   9   9            modified_gram_schmidt     0.01170  0.89       2       9
  10  23                    m_CD_hardpart     0.00340  0.26       1      10
 Total cputime of (  447 )-th iteration       1.31340 /   599.650 (sec.)
 ---- iteration(total, ionic, elelctronic) =      448      19      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.1576072D-07
 !cdelt delta_charge(    448) =       0.70656454D-07
 TOTAL ENERGY FOR   448 -TH ITER=    -78.603712808822  edel =  -0.232519D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.819727466839 HA=    311.226652063726 XC=    -23.753915937398 LO=   -649.779202531499
 NL=     17.305872360318 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603712808822
 ! edeltb =  -0.232519D-05 hr (=  -0.116259D-06 hr/atom ) ( iter =     448 )
 << CPU Time Consumption -- TOP  10 Subroutines (  448) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54530 43.70     560       1
   2  16           evolve_WFs_in_subspace     0.22000 17.63       2       2
   3  12              energy_eigen_values     0.10240  8.21       2       3
   4  22                    m_CD_softpart     0.09210  7.38       1       4
   5  26                 Vnonlocal_W_RMMn     0.08070  6.47       6       5
   6   8               m_XC_cal_potential     0.04740  3.80       2       6
   7  10                    betar_dot_WFs     0.02930  2.35       4       7
   8  15                 m_ES_Vnonlocal_W     0.01710  1.37       2       8
   9   9            modified_gram_schmidt     0.00970  0.78       2       9
  10  23                    m_CD_hardpart     0.00360  0.29       1      10
 Total cputime of (  448 )-th iteration       1.24770 /   600.898 (sec.)
 ---- iteration(total, ionic, elelctronic) =      449      19      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.2488329D-07
 !cdelt delta_charge(    449) =       0.77060093D-07
 TOTAL ENERGY FOR   449 -TH ITER=    -78.603714637971  edel =  -0.182915D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.820238021895 HA=    311.245852305744 XC=    -23.754110221708 LO=   -649.799028388498
 NL=     17.306179875405 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603714637971
 ! edeltb =  -0.182915D-05 hr (=  -0.914574D-07 hr/atom ) ( iter =     449 )
 << CPU Time Consumption -- TOP  10 Subroutines (  449) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.66600 44.37     560       1
   2  16           evolve_WFs_in_subspace     0.24920 16.60       2       2
   3  12              energy_eigen_values     0.13340  8.89       2       3
   4  26                 Vnonlocal_W_RMMn     0.10650  7.09       6       4
   5  22                    m_CD_softpart     0.10390  6.92       1       5
   6   8               m_XC_cal_potential     0.05070  3.38       2       6
   7  10                    betar_dot_WFs     0.03540  2.36       4       7
   8  15                 m_ES_Vnonlocal_W     0.02020  1.35       2       8
   9   9            modified_gram_schmidt     0.01360  0.91       2       9
  10  25                   m_CD_mix_pulay     0.00400  0.27       1      10
 Total cputime of (  449 )-th iteration       1.50110 /   602.399 (sec.)
 ---- iteration(total, ionic, elelctronic) =      450      19      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.1160706D-07
 !cdelt delta_charge(    450) =       0.68533169D-07
 TOTAL ENERGY FOR   450 -TH ITER=    -78.603715092487  edel =  -0.454516D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.820607072846 HA=    311.246400911860 XC=    -23.754237827956 LO=   -649.800030261402
 NL=     17.306391242973 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603715092487
 ! edeltb =  -0.454516D-06 hr (=  -0.227258D-07 hr/atom ) ( iter =     450 )
 ---- iteration(total, ionic, elelctronic) =      451      19      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.1330190D-07
 !cdelt delta_charge(    451) =       0.80725841D-07
 TOTAL ENERGY FOR   451 -TH ITER=    -78.603713427486  edel =   0.166500D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.820829032678 HA=    311.226979791312 XC=    -23.754333687642 LO=   -649.780744644529
 NL=     17.306402311503 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603713427486
 ! edeltb =   0.166500D-05 hr (=   0.832500D-07 hr/atom ) ( iter =     451 )
 ---- iteration(total, ionic, elelctronic) =      452      19      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.5796819D-08
 !cdelt delta_charge(    452) =       0.79981709D-07
 TOTAL ENERGY FOR   452 -TH ITER=    -78.603713666087  edel =  -0.238602D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.821008484205 HA=    311.230246179433 XC=    -23.754401675373 LO=   -649.784196351068
 NL=     17.306475927524 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603713666087
 ! edeltb =  -0.238602D-06 hr (=  -0.119301D-07 hr/atom ) ( iter =     452 )
 ---- iteration(total, ionic, elelctronic) =      453      19      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.8636522D-08
 !cdelt delta_charge(    453) =       0.33868530D-07
 TOTAL ENERGY FOR   453 -TH ITER=    -78.603715810437  edel =  -0.214435D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.820982351884 HA=    311.260590221067 XC=    -23.754388683233 LO=   -649.814513712493
 NL=     17.306460243145 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603715810437
 ! edeltb =  -0.214435D-05 hr (=  -0.107217D-06 hr/atom ) ( iter =     453 )
 << CPU Time Consumption -- TOP  10 Subroutines (  453) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.62590 44.72     560       1
   2  16           evolve_WFs_in_subspace     0.24640 17.61       2       2
   3  12              energy_eigen_values     0.14430 10.31       2       3
   4  26                 Vnonlocal_W_RMMn     0.09850  7.04       6       4
   5  22                    m_CD_softpart     0.09660  6.90       1       5
   6   8               m_XC_cal_potential     0.05080  3.63       2       6
   7  10                    betar_dot_WFs     0.03390  2.42       4       7
   8  15                 m_ES_Vnonlocal_W     0.02020  1.44       2       8
   9   9            modified_gram_schmidt     0.01220  0.87       2       9
  10  25                   m_CD_mix_pulay     0.00610  0.44       1      10
 Total cputime of (  453 )-th iteration       1.39960 /   608.184 (sec.)
 ---- iteration(total, ionic, elelctronic) =      454      19      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.6889323D-08
 !cdelt delta_charge(    454) =       0.55234226D-07
 TOTAL ENERGY FOR   454 -TH ITER=    -78.603714909715  edel =   0.900723D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.821290671279 HA=    311.276940214378 XC=    -23.754511207816 LO=   -649.831247088061
 NL=     17.306658731313 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603714909715
 ! edeltb =   0.900723D-06 hr (=   0.450361D-07 hr/atom ) ( iter =     454 )
 << CPU Time Consumption -- TOP  10 Subroutines (  454) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54920 44.10     560       1
   2  16           evolve_WFs_in_subspace     0.20630 16.56       2       2
   3  12              energy_eigen_values     0.11020  8.85       2       3
   4  22                    m_CD_softpart     0.08690  6.98       1       4
   5  26                 Vnonlocal_W_RMMn     0.08520  6.84       6       5
   6   8               m_XC_cal_potential     0.05110  4.10       2       6
   7  10                    betar_dot_WFs     0.03200  2.57       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.25       2       8
   9   9            modified_gram_schmidt     0.00970  0.78       2       9
  10  25                   m_CD_mix_pulay     0.00830  0.67       1      10
 Total cputime of (  454 )-th iteration       1.24540 /   609.429 (sec.)
 ---- iteration(total, ionic, elelctronic) =      455      19      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.5534469D-08
 !cdelt delta_charge(    455) =       0.10497894D-07
 TOTAL ENERGY FOR   455 -TH ITER=    -78.603716043250  edel =  -0.113354D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.821270183287 HA=    311.261366448928 XC=    -23.754496686660 LO=   -649.815601050459
 NL=     17.306591292461 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603716043250
 ! edeltb =  -0.113354D-05 hr (=  -0.566768D-07 hr/atom ) ( iter =     455 )
 << CPU Time Consumption -- TOP  10 Subroutines (  455) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.62660 43.64     560       1
   2  16           evolve_WFs_in_subspace     0.23630 16.46       2       2
   3  12              energy_eigen_values     0.12400  8.64       2       3
   4  26                 Vnonlocal_W_RMMn     0.09630  6.71       6       4
   5  22                    m_CD_softpart     0.08410  5.86       1       5
   6   8               m_XC_cal_potential     0.04390  3.06       2       6
   7  10                    betar_dot_WFs     0.03380  2.35       4       7
   8  15                 m_ES_Vnonlocal_W     0.02220  1.55       2       8
   9   9            modified_gram_schmidt     0.01140  0.79       2       9
  10  25                   m_CD_mix_pulay     0.00950  0.66       1      10
 Total cputime of (  455 )-th iteration       1.43600 /   610.866 (sec.)
 ---- iteration(total, ionic, elelctronic) =      456      19      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.3596439D-08
 !cdelt delta_charge(    456) =       0.19659042D-07
 TOTAL ENERGY FOR   456 -TH ITER=    -78.603715979100  edel =   0.641497D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.821384013743 HA=    311.258768213793 XC=    -23.754543765436 LO=   -649.813124302230
 NL=     17.306646091838 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603715979100
 ! edeltb =   0.641497D-07 hr (=   0.320748D-08 hr/atom ) ( iter =     456 )
 << CPU Time Consumption -- TOP  10 Subroutines (  456) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53410 44.23     560       1
   2  16           evolve_WFs_in_subspace     0.22070 18.28       2       2
   3  12              energy_eigen_values     0.10060  8.33       2       3
   4  22                    m_CD_softpart     0.08490  7.03       1       4
   5  26                 Vnonlocal_W_RMMn     0.07640  6.33       6       5
   6   8               m_XC_cal_potential     0.05380  4.46       2       6
   7  10                    betar_dot_WFs     0.02910  2.41       4       7
   8  15                 m_ES_Vnonlocal_W     0.01610  1.33       2       8
   9   9            modified_gram_schmidt     0.00970  0.80       2       9
  10  25                   m_CD_mix_pulay     0.00860  0.71       1      10
 Total cputime of (  456 )-th iteration       1.20760 /   612.073 (sec.)
 ---- iteration(total, ionic, elelctronic) =      457      19      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.3185431D-08
 !cdelt delta_charge(    457) =       0.81265543D-08
 TOTAL ENERGY FOR   457 -TH ITER=    -78.603716054623  edel =  -0.755223D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.821338051229 HA=    311.260147388177 XC=    -23.754524467480 LO=   -649.814447723584
 NL=     17.306616927844 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603716054623
 ! edeltb =  -0.755223D-07 hr (=  -0.377611D-08 hr/atom ) ( iter =     457 )
 ---- iteration(total, ionic, elelctronic) =      458      19      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.3136435D-08
 !cdelt delta_charge(    458) =       0.74145728D-08
 TOTAL ENERGY FOR   458 -TH ITER=    -78.603716065844  edel =  -0.112217D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.821346010312 HA=    311.262376051245 XC=    -23.754528560632 LO=   -649.816695984135
 NL=     17.306632648174 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603716065844
 ! edeltb =  -0.112217D-07 hr (=  -0.561084D-09 hr/atom ) ( iter =     458 )
 ---- iteration(total, ionic, elelctronic) =      459      19      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.2858056D-08
 !cdelt delta_charge(    459) =       0.36049561D-08
 TOTAL ENERGY FOR   459 -TH ITER=    -78.603716071402  edel =  -0.555748D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.821365664503 HA=    311.261906570677 XC=    -23.754535784828 LO=   -649.816245583984
 NL=     17.306639293039 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603716071402
 ! edeltb =  -0.555748D-08 hr (=  -0.277874D-09 hr/atom ) ( iter =     459 )
 ---- iteration(total, ionic, elelctronic) =      460      19      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.2690399D-08
 !cdelt delta_charge(    460) =       0.41899774D-08
 TOTAL ENERGY FOR   460 -TH ITER=    -78.603716072714  edel =  -0.131251D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.821380412461 HA=    311.261001913054 XC=    -23.754541126741 LO=   -649.815352714052
 NL=     17.306641673372 EW=    236.577153769192 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603716072714
 ! edeltb =  -0.131251D-08 hr (=  -0.656257D-10 hr/atom ) ( iter =     460 )
 edeltb =  -0.1313D-08 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.227223080266D-02
 !D forcmx =   0.227223080266D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    19     460 )
 !forc    1    4.591828    5.442000   11.972628   -0.000981    0.000000    0.000291
 !forc    2    8.714173    5.442000   10.576676   -0.000415    0.000000    0.000787
 !forc    3    4.011713    1.814000    9.266831   -0.001174    0.000000   -0.000181
 !forc    4   10.772588    1.814000    9.107328    0.000242    0.000000    0.000086
 !forc    5    0.154003    1.814000    6.849040    0.000893    0.000000   -0.000181
 !forc    6    7.240585    1.814000    6.171315   -0.002231    0.000000   -0.000432
 !forc    7    0.036423    5.442000    4.180039    0.000431    0.000000    0.000912
 !forc    8    7.312430    5.442000    3.595372   -0.000246    0.000000    0.000014
 !forc    9    3.477858    5.442000    1.302866   -0.000389    0.000000    0.000595
 !forc   10   11.104155    5.442000    1.294376   -0.000076    0.000000    0.000090
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0148628199
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.236306030373D+03
  ! iteration_ionic =           20
 << CPU Time Consumption -- TOP  10 Subroutines (  460) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52560 42.32     560       1
   2  16           evolve_WFs_in_subspace     0.20430 16.45       2       2
   3  12              energy_eigen_values     0.10270  8.27       2       3
   4  22                    m_CD_softpart     0.08420  6.78       1       4
   5  26                 Vnonlocal_W_RMMn     0.07520  6.05       6       5
   6  27         m_Force_term_drv_of_flmt     0.04740  3.82       1       6
   7   8               m_XC_cal_potential     0.04290  3.45       2       7
   8  10                    betar_dot_WFs     0.02930  2.36       4       8
   9  15                 m_ES_Vnonlocal_W     0.01670  1.34       2       9
  10   9            modified_gram_schmidt     0.00960  0.77       2      10
 Total cputime of (  460 )-th iteration       1.24200 /   616.897 (sec.)
 ---- iteration(total, ionic, elelctronic) =      461      20       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    461) =       0.60483397D-05
 TOTAL ENERGY FOR   461 -TH ITER=    -78.876841154948  edel =  -0.273125D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.547322408677 HA=    311.242075737811 XC=    -23.753859529581 LO=   -649.524124058188
 NL=     17.305713913209 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.876841154948
 ! edeltb =  -0.273125D+00 hr (=  -0.136563D-01 hr/atom ) ( iter =     461 )
 << CPU Time Consumption -- TOP  10 Subroutines (  461) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.69900 35.23     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58300 29.39       4       2
   3  18         decide_correction_vector     0.47420 23.90       4       3
   4  21  evolve_WFs_in_subspace (modified    0.23870 12.03       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22890 11.54       2       5
   6  16           evolve_WFs_in_subspace     0.20220 10.19       2       6
   7  22                    m_CD_softpart     0.08700  4.39       1       7
   8  15                 m_ES_Vnonlocal_W     0.06220  3.14       8       8
   9   8               m_XC_cal_potential     0.04400  2.22       2       9
  10  10                    betar_dot_WFs     0.04330  2.18       6      10
 Total cputime of (  461 )-th iteration       1.98390 /   618.881 (sec.)
 ---- iteration(total, ionic, elelctronic) =      462      20       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    462) =       0.38019345D-05
 TOTAL ENERGY FOR   462 -TH ITER=    -78.595652270757  edel =   0.281189D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.795765450362 HA=    308.965881684535 XC=    -23.745351394203 LO=   -647.216929414091
 NL=     17.298951029514 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.595652270757
 ! edeltb =   0.281189D+00 hr (=   0.140594D-01 hr/atom ) ( iter =     462 )
 ---- iteration(total, ionic, elelctronic) =      463      20       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    463) =       0.24339358D-05
 TOTAL ENERGY FOR   463 -TH ITER=    -78.598961605806  edel =  -0.330934D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.798576053493 HA=    309.392058924899 XC=    -23.746165569861 LO=   -647.648073192783
 NL=     17.298611805322 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.598961605806
 ! edeltb =  -0.330934D-02 hr (=  -0.165467D-03 hr/atom ) ( iter =     463 )
 ---- iteration(total, ionic, elelctronic) =      464      20       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.5029911D-06
 !cdelt delta_charge(    464) =       0.14530055D-05
 TOTAL ENERGY FOR   464 -TH ITER=    -78.601148018890  edel =  -0.218641D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.800987838190 HA=    309.787972153469 XC=    -23.746831325313 LO=   -648.047849053765
 NL=     17.298541995403 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.601148018890
 ! edeltb =  -0.218641D-02 hr (=  -0.109321D-03 hr/atom ) ( iter =     464 )
 << CPU Time Consumption -- TOP  10 Subroutines (  464) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52370 44.36     560       1
   2  16           evolve_WFs_in_subspace     0.20920 17.72       2       2
   3  12              energy_eigen_values     0.10230  8.67       2       3
   4  22                    m_CD_softpart     0.08610  7.29       1       4
   5  26                 Vnonlocal_W_RMMn     0.07520  6.37       6       5
   6   8               m_XC_cal_potential     0.04770  4.04       2       6
   7  10                    betar_dot_WFs     0.02930  2.48       4       7
   8  15                 m_ES_Vnonlocal_W     0.01640  1.39       2       8
   9   9            modified_gram_schmidt     0.00970  0.82       2       9
  10  23                    m_CD_hardpart     0.00330  0.28       1      10
 Total cputime of (  464 )-th iteration       1.18050 /   624.124 (sec.)
 ---- iteration(total, ionic, elelctronic) =      465      20       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.8231741D-06
 !cdelt delta_charge(    465) =       0.56028886D-06
 TOTAL ENERGY FOR   465 -TH ITER=    -78.603170146295  edel =  -0.202213D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.805344279985 HA=    310.401465536345 XC=    -23.748299619264 LO=   -648.667239409263
 NL=     17.299528692777 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603170146295
 ! edeltb =  -0.202213D-02 hr (=  -0.101106D-03 hr/atom ) ( iter =     465 )
 << CPU Time Consumption -- TOP  10 Subroutines (  465) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54650 44.48     560       1
   2  16           evolve_WFs_in_subspace     0.20590 16.76       2       2
   3  12              energy_eigen_values     0.10650  8.67       2       3
   4  22                    m_CD_softpart     0.08420  6.85       1       4
   5  26                 Vnonlocal_W_RMMn     0.07980  6.49       6       5
   6   8               m_XC_cal_potential     0.04440  3.61       2       6
   7  10                    betar_dot_WFs     0.02870  2.34       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.27       2       8
   9   9            modified_gram_schmidt     0.01250  1.02       2       9
  10  23                    m_CD_hardpart     0.00310  0.25       1      10
 Total cputime of (  465 )-th iteration       1.22870 /   625.353 (sec.)
 ---- iteration(total, ionic, elelctronic) =      466      20       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.5790995D-06
 !cdelt delta_charge(    466) =       0.49621006D-06
 TOTAL ENERGY FOR   466 -TH ITER=    -78.603707813582  edel =  -0.537667D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.809787951753 HA=    310.790747721262 XC=    -23.750158988462 LO=   -649.062152949486
 NL=     17.302038078227 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603707813582
 ! edeltb =  -0.537667D-03 hr (=  -0.268834D-04 hr/atom ) ( iter =     466 )
 << CPU Time Consumption -- TOP  10 Subroutines (  466) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52870 44.87     560       1
   2  16           evolve_WFs_in_subspace     0.20550 17.44       2       2
   3  12              energy_eigen_values     0.10200  8.66       2       3
   4  22                    m_CD_softpart     0.08580  7.28       1       4
   5  26                 Vnonlocal_W_RMMn     0.07500  6.37       6       5
   6   8               m_XC_cal_potential     0.04250  3.61       2       6
   7  10                    betar_dot_WFs     0.02900  2.46       4       7
   8  15                 m_ES_Vnonlocal_W     0.01500  1.27       2       8
   9   9            modified_gram_schmidt     0.00950  0.81       2       9
  10  23                    m_CD_hardpart     0.00370  0.31       1      10
 Total cputime of (  466 )-th iteration       1.17820 /   626.531 (sec.)
 ---- iteration(total, ionic, elelctronic) =      467      20       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.2588971D-06
 !cdelt delta_charge(    467) =       0.18354831D-06
 TOTAL ENERGY FOR   467 -TH ITER=    -78.603680575541  edel =   0.272380D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.810248559457 HA=    310.733935732981 XC=    -23.750313535483 LO=   -649.006062953889
 NL=     17.302481248268 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603680575541
 ! edeltb =   0.272380D-04 hr (=   0.136190D-05 hr/atom ) ( iter =     467 )
 ---- iteration(total, ionic, elelctronic) =      468      20       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.1127726D-06
 !cdelt delta_charge(    468) =       0.19414713D-06
 TOTAL ENERGY FOR   468 -TH ITER=    -78.603729161329  edel =  -0.485858D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.811745632412 HA=    310.809471212562 XC=    -23.750892248750 LO=   -649.083303731141
 NL=     17.303219600463 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603729161329
 ! edeltb =  -0.485858D-04 hr (=  -0.242929D-05 hr/atom ) ( iter =     468 )
 ---- iteration(total, ionic, elelctronic) =      469      20       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.8866702D-07
 !cdelt delta_charge(    469) =       0.13877004D-06
 TOTAL ENERGY FOR   469 -TH ITER=    -78.603769516275  edel =  -0.403549D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.813489947539 HA=    310.915580574554 XC=    -23.751471624295 LO=   -649.191253127638
 NL=     17.303854340439 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603769516275
 ! edeltb =  -0.403549D-04 hr (=  -0.201775D-05 hr/atom ) ( iter =     469 )
 ---- iteration(total, ionic, elelctronic) =      470      20      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.6124495D-07
 !cdelt delta_charge(    470) =       0.12477874D-06
 TOTAL ENERGY FOR   470 -TH ITER=    -78.603777823298  edel =  -0.830702D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.815117151394 HA=    310.941241490694 XC=    -23.752095420248 LO=   -649.218881806448
 NL=     17.304810388185 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603777823298
 ! edeltb =  -0.830702D-05 hr (=  -0.415351D-06 hr/atom ) ( iter =     470 )
 ---- iteration(total, ionic, elelctronic) =      471      20      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.3014741D-07
 !cdelt delta_charge(    471) =       0.11950508D-06
 TOTAL ENERGY FOR   471 -TH ITER=    -78.603780270459  edel =  -0.244716D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.815647231344 HA=    310.962957322032 XC=    -23.752266919754 LO=   -649.241182165215
 NL=     17.305033888008 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603780270459
 ! edeltb =  -0.244716D-05 hr (=  -0.122358D-06 hr/atom ) ( iter =     471 )
 ---- iteration(total, ionic, elelctronic) =      472      20      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.4461508D-07
 !cdelt delta_charge(    472) =       0.11228897D-06
 TOTAL ENERGY FOR   472 -TH ITER=    -78.603780547113  edel =  -0.276654D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.816016773442 HA=    310.946130428483 XC=    -23.752423398965 LO=   -649.224866974942
 NL=     17.305332251743 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603780547113
 ! edeltb =  -0.276654D-06 hr (=  -0.138327D-07 hr/atom ) ( iter =     472 )
 ---- iteration(total, ionic, elelctronic) =      473      20      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.1672449D-07
 !cdelt delta_charge(    473) =       0.12449848D-06
 TOTAL ENERGY FOR   473 -TH ITER=    -78.603779827314  edel =   0.719799D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.816520064909 HA=    310.939880788482 XC=    -23.752604734565 LO=   -649.219249869279
 NL=     17.305643550014 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603779827314
 ! edeltb =   0.719799D-06 hr (=   0.359899D-07 hr/atom ) ( iter =     473 )
 << CPU Time Consumption -- TOP  10 Subroutines (  473) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.58010 43.69     560       1
   2  16           evolve_WFs_in_subspace     0.23220 17.49       2       2
   3  12              energy_eigen_values     0.10510  7.92       2       3
   4  22                    m_CD_softpart     0.10330  7.78       1       4
   5  26                 Vnonlocal_W_RMMn     0.09340  7.03       6       5
   6   8               m_XC_cal_potential     0.04980  3.75       2       6
   7  10                    betar_dot_WFs     0.03620  2.73       4       7
   8  15                 m_ES_Vnonlocal_W     0.01730  1.30       2       8
   9   9            modified_gram_schmidt     0.01000  0.75       2       9
  10  25                   m_CD_mix_pulay     0.00570  0.43       1      10
 Total cputime of (  473 )-th iteration       1.32770 /   635.014 (sec.)
 ---- iteration(total, ionic, elelctronic) =      474      20      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.2311041D-07
 !cdelt delta_charge(    474) =       0.11863678D-06
 TOTAL ENERGY FOR   474 -TH ITER=    -78.603782913572  edel =  -0.308626D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.817253670228 HA=    310.973928588153 XC=    -23.752891600048 LO=   -649.253861023669
 NL=     17.305757078639 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603782913572
 ! edeltb =  -0.308626D-05 hr (=  -0.154313D-06 hr/atom ) ( iter =     474 )
 << CPU Time Consumption -- TOP  10 Subroutines (  474) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.60470 43.98     560       1
   2  16           evolve_WFs_in_subspace     0.22910 16.66       2       2
   3  12              energy_eigen_values     0.11150  8.11       2       3
   4  22                    m_CD_softpart     0.10280  7.48       1       4
   5  26                 Vnonlocal_W_RMMn     0.08750  6.36       6       5
   6   8               m_XC_cal_potential     0.04830  3.51       2       6
   7  10                    betar_dot_WFs     0.03210  2.33       4       7
   8  15                 m_ES_Vnonlocal_W     0.02020  1.47       2       8
   9   9            modified_gram_schmidt     0.01260  0.92       2       9
  10  25                   m_CD_mix_pulay     0.00610  0.44       1      10
 Total cputime of (  474 )-th iteration       1.37490 /   636.389 (sec.)
 ---- iteration(total, ionic, elelctronic) =      475      20      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.1085700D-07
 !cdelt delta_charge(    475) =       0.14040157D-06
 TOTAL ENERGY FOR   475 -TH ITER=    -78.603782555065  edel =   0.358507D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.817703090309 HA=    310.989870816151 XC=    -23.753065856161 LO=   -649.270252552025
 NL=     17.305931573537 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603782555065
 ! edeltb =   0.358507D-06 hr (=   0.179253D-07 hr/atom ) ( iter =     475 )
 ---- iteration(total, ionic, elelctronic) =      476      20      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.1793923D-07
 !cdelt delta_charge(    476) =       0.72387023D-07
 TOTAL ENERGY FOR   476 -TH ITER=    -78.603784021182  edel =  -0.146612D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.817254005691 HA=    310.977589850728 XC=    -23.752886390849 LO=   -649.257554194904
 NL=     17.305782335027 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603784021182
 ! edeltb =  -0.146612D-05 hr (=  -0.733059D-07 hr/atom ) ( iter =     476 )
 ---- iteration(total, ionic, elelctronic) =      477      20      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.8976293D-08
 !cdelt delta_charge(    477) =       0.10310167D-06
 TOTAL ENERGY FOR   477 -TH ITER=    -78.603783326746  edel =   0.694436D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.817609144501 HA=    310.985118040107 XC=    -23.753033009127 LO=   -649.265561194617
 NL=     17.306053319264 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603783326746
 ! edeltb =   0.694436D-06 hr (=   0.347218D-07 hr/atom ) ( iter =     477 )
 ---- iteration(total, ionic, elelctronic) =      478      20      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.7995810D-08
 !cdelt delta_charge(    478) =       0.17718107D-07
 TOTAL ENERGY FOR   478 -TH ITER=    -78.603784915881  edel =  -0.158913D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.817730566616 HA=    310.995035775103 XC=    -23.753071714754 LO=   -649.275517307125
 NL=     17.306007391155 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603784915881
 ! edeltb =  -0.158913D-05 hr (=  -0.794567D-07 hr/atom ) ( iter =     478 )
 << CPU Time Consumption -- TOP  10 Subroutines (  478) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.61110 41.96     560       1
   2  16           evolve_WFs_in_subspace     0.21490 14.76       2       2
   3  12              energy_eigen_values     0.13400  9.20       2       3
   4  22                    m_CD_softpart     0.09380  6.44       1       4
   5  26                 Vnonlocal_W_RMMn     0.09070  6.23       6       5
   6   8               m_XC_cal_potential     0.04450  3.06       2       6
   7  10                    betar_dot_WFs     0.03280  2.25       4       7
   8  15                 m_ES_Vnonlocal_W     0.01990  1.37       2       8
   9   9            modified_gram_schmidt     0.01080  0.74       2       9
  10  25                   m_CD_mix_pulay     0.00770  0.53       1      10
 Total cputime of (  478 )-th iteration       1.45630 /   641.970 (sec.)
 ---- iteration(total, ionic, elelctronic) =      479      20      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.4712012D-08
 !cdelt delta_charge(    479) =       0.42277832D-07
 TOTAL ENERGY FOR   479 -TH ITER=    -78.603784746926  edel =   0.168954D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.818019176049 HA=    311.001516709791 XC=    -23.753186054186 LO=   -649.282304291910
 NL=     17.306139340204 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603784746926
 ! edeltb =   0.168954D-06 hr (=   0.844772D-08 hr/atom ) ( iter =     479 )
 << CPU Time Consumption -- TOP  10 Subroutines (  479) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.60460 44.85     560       1
   2  16           evolve_WFs_in_subspace     0.25020 18.56       2       2
   3  12              energy_eigen_values     0.12730  9.44       2       3
   4  22                    m_CD_softpart     0.11240  8.34       1       4
   5  26                 Vnonlocal_W_RMMn     0.07990  5.93       6       5
   6   8               m_XC_cal_potential     0.04910  3.64       2       6
   7  10                    betar_dot_WFs     0.03220  2.39       4       7
   8  15                 m_ES_Vnonlocal_W     0.01540  1.14       2       8
   9   9            modified_gram_schmidt     0.01380  1.02       2       9
  10  25                   m_CD_mix_pulay     0.00950  0.70       1      10
 Total cputime of (  479 )-th iteration       1.34810 /   643.318 (sec.)
 ---- iteration(total, ionic, elelctronic) =      480      20      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.3151077D-08
 !cdelt delta_charge(    480) =       0.21670995D-07
 TOTAL ENERGY FOR   480 -TH ITER=    -78.603784977260  edel =  -0.230333D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.817925768225 HA=    310.997240894973 XC=    -23.753148329979 LO=   -649.277919374295
 NL=     17.306085690690 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603784977260
 ! edeltb =  -0.230333D-06 hr (=  -0.115167D-07 hr/atom ) ( iter =     480 )
 << CPU Time Consumption -- TOP  10 Subroutines (  480) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54050 43.51     560       1
   2  16           evolve_WFs_in_subspace     0.23290 18.75       2       2
   3  12              energy_eigen_values     0.10130  8.15       2       3
   4  22                    m_CD_softpart     0.08400  6.76       1       4
   5  26                 Vnonlocal_W_RMMn     0.07720  6.21       6       5
   6   8               m_XC_cal_potential     0.04410  3.55       2       6
   7  10                    betar_dot_WFs     0.02940  2.37       4       7
   8  15                 m_ES_Vnonlocal_W     0.01730  1.39       2       8
   9   9            modified_gram_schmidt     0.00950  0.76       2       9
  10  25                   m_CD_mix_pulay     0.00760  0.61       1      10
 Total cputime of (  480 )-th iteration       1.24220 /   644.561 (sec.)
 ---- iteration(total, ionic, elelctronic) =      481      20      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.2848660D-08
 !cdelt delta_charge(    481) =       0.76571887D-08
 TOTAL ENERGY FOR   481 -TH ITER=    -78.603785068261  edel =  -0.910012D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.817883859757 HA=    310.991982251186 XC=    -23.753133639733 LO=   -649.272624028451
 NL=     17.306076115855 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603785068261
 ! edeltb =  -0.910012D-07 hr (=  -0.455006D-08 hr/atom ) ( iter =     481 )
 ---- iteration(total, ionic, elelctronic) =      482      20      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.2230420D-08
 !cdelt delta_charge(    482) =       0.35674333D-08
 TOTAL ENERGY FOR   482 -TH ITER=    -78.603785074126  edel =  -0.586446D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.817914662626 HA=    310.992807090349 XC=    -23.753145662997 LO=   -649.273480220448
 NL=     17.306088683221 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603785074126
 ! edeltb =  -0.586446D-08 hr (=  -0.293223D-09 hr/atom ) ( iter =     482 )
 ---- iteration(total, ionic, elelctronic) =      483      20      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.2044162D-08
 !cdelt delta_charge(    483) =       0.55148040D-08
 TOTAL ENERGY FOR   483 -TH ITER=    -78.603785077649  edel =  -0.352347D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.817941833334 HA=    310.994486962008 XC=    -23.753155228826 LO=   -649.275188411356
 NL=     17.306099394065 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603785077649
 ! edeltb =  -0.352347D-08 hr (=  -0.176173D-09 hr/atom ) ( iter =     483 )
 ---- iteration(total, ionic, elelctronic) =      484      20      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.1833410D-08
 !cdelt delta_charge(    484) =       0.16708643D-08
 TOTAL ENERGY FOR   484 -TH ITER=    -78.603785076574  edel =   0.107455D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.817942214300 HA=    310.993860410089 XC=    -23.753155386931 LO=   -649.274564119180
 NL=     17.306101432023 EW=    236.306030373125 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603785076574
 ! edeltb =   0.107455D-08 hr (=   0.537277D-10 hr/atom ) ( iter =     484 )
 edeltb =   0.1075D-08 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.231403467597D-02
 !D forcmx =   0.231403467597D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    20     484 )
 !forc    1    4.589652    5.442000   11.981755   -0.001329    0.000000   -0.000053
 !forc    2    8.706150    5.442000   10.577724   -0.000466    0.000000    0.000834
 !forc    3    4.001611    1.814000    9.272015   -0.000723    0.000000   -0.000064
 !forc    4   10.757749    1.814000    9.106481    0.000615    0.000000   -0.000174
 !forc    5    0.145012    1.814000    6.855878    0.000909    0.000000   -0.000073
 !forc    6    7.228116    1.814000    6.165724   -0.002266    0.000000    0.000467
 !forc    7    0.040362    5.442000    4.189041    0.000090    0.000000    0.000142
 !forc    8    7.311214    5.442000    3.596188   -0.000161    0.000000   -0.000659
 !forc    9    3.477665    5.442000    1.301106   -0.000527    0.000000    0.000864
 !forc   10   11.107640    5.442000    1.295670   -0.000012    0.000000    0.000549
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0187398874
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.235965528599D+03
  ! iteration_ionic =           21
 ---- iteration(total, ionic, elelctronic) =      485      21       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    485) =       0.71342665D-05
 TOTAL ENERGY FOR   485 -TH ITER=    -78.946836410008  edel =  -0.343051D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.474846625866 HA=    311.004741594695 XC=    -23.752732878485 LO=   -648.941621915046
 NL=     17.302401563563 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.946836410008
 ! edeltb =  -0.343051D+00 hr (=  -0.171526D-01 hr/atom ) ( iter =     485 )
 << CPU Time Consumption -- TOP  10 Subroutines (  485) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.71660 35.16     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58340 28.62       4       2
   3  18         decide_correction_vector     0.49930 24.50       4       3
   4  21  evolve_WFs_in_subspace (modified    0.26050 12.78       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22570 11.07       2       5
   6  16           evolve_WFs_in_subspace     0.21200 10.40       2       6
   7  22                    m_CD_softpart     0.08370  4.11       1       7
   8  15                 m_ES_Vnonlocal_W     0.06630  3.25       8       8
   9  10                    betar_dot_WFs     0.04390  2.15       6       9
  10   8               m_XC_cal_potential     0.04290  2.10       2      10
 Total cputime of (  485 )-th iteration       2.03820 /   651.719 (sec.)
 ---- iteration(total, ionic, elelctronic) =      486      21       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    486) =       0.50255786D-05
 TOTAL ENERGY FOR   486 -TH ITER=    -78.589721160611  edel =   0.357115D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.779518765021 HA=    308.130472133262 XC=    -23.739559424427 LO=   -646.019157512996
 NL=     17.293476279131 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.589721160611
 ! edeltb =   0.357115D+00 hr (=   0.178558D-01 hr/atom ) ( iter =     486 )
 ---- iteration(total, ionic, elelctronic) =      487      21       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    487) =       0.30688364D-05
 TOTAL ENERGY FOR   487 -TH ITER=    -78.596067475389  edel =  -0.634631D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.784417356033 HA=    308.681966308616 XC=    -23.740993479100 LO=   -646.581197307869
 NL=     17.294211047533 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.596067475389
 ! edeltb =  -0.634631D-02 hr (=  -0.317316D-03 hr/atom ) ( iter =     487 )
 ---- iteration(total, ionic, elelctronic) =      488      21       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.8486881D-06
 !cdelt delta_charge(    488) =       0.17784893D-05
 TOTAL ENERGY FOR   488 -TH ITER=    -78.599816265008  edel =  -0.374879D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.788392730034 HA=    309.180559046603 XC=    -23.742079894966 LO=   -647.086879058977
 NL=     17.294662312899 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599816265008
 ! edeltb =  -0.374879D-02 hr (=  -0.187439D-03 hr/atom ) ( iter =     488 )
 << CPU Time Consumption -- TOP  10 Subroutines (  488) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.56800 45.16     560       1
   2  16           evolve_WFs_in_subspace     0.22230 17.68       2       2
   3  12              energy_eigen_values     0.10410  8.28       2       3
   4  22                    m_CD_softpart     0.08780  6.98       1       4
   5  26                 Vnonlocal_W_RMMn     0.08390  6.67       6       5
   6   8               m_XC_cal_potential     0.04580  3.64       2       6
   7  10                    betar_dot_WFs     0.02990  2.38       4       7
   8  15                 m_ES_Vnonlocal_W     0.01720  1.37       2       8
   9   9            modified_gram_schmidt     0.00950  0.76       2       9
  10  23                    m_CD_hardpart     0.00310  0.25       1      10
 Total cputime of (  488 )-th iteration       1.25770 /   657.005 (sec.)
 ---- iteration(total, ionic, elelctronic) =      489      21       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.1277474D-05
 !cdelt delta_charge(    489) =       0.72578687D-06
 TOTAL ENERGY FOR   489 -TH ITER=    -78.602833781884  edel =  -0.301752D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.795480517853 HA=    309.894980363674 XC=    -23.744458553443 LO=   -647.811153672494
 NL=     17.296788963129 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602833781884
 ! edeltb =  -0.301752D-02 hr (=  -0.150876D-03 hr/atom ) ( iter =     489 )
 << CPU Time Consumption -- TOP  10 Subroutines (  489) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52280 44.43     560       1
   2  16           evolve_WFs_in_subspace     0.20790 17.67       2       2
   3  12              energy_eigen_values     0.09950  8.46       2       3
   4  22                    m_CD_softpart     0.09400  7.99       1       4
   5  26                 Vnonlocal_W_RMMn     0.07600  6.46       6       5
   6   8               m_XC_cal_potential     0.04240  3.60       2       6
   7  10                    betar_dot_WFs     0.02820  2.40       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.33       2       8
   9   9            modified_gram_schmidt     0.00940  0.80       2       9
  10  23                    m_CD_hardpart     0.00320  0.27       1      10
 Total cputime of (  489 )-th iteration       1.17680 /   658.182 (sec.)
 ---- iteration(total, ionic, elelctronic) =      490      21       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.9276750D-06
 !cdelt delta_charge(    490) =       0.60024522D-06
 TOTAL ENERGY FOR   490 -TH ITER=    -78.603723133199  edel =  -0.889351D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.801372502995 HA=    310.388252827433 XC=    -23.746871006569 LO=   -648.312082515291
 NL=     17.300076458833 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603723133199
 ! edeltb =  -0.889351D-03 hr (=  -0.444676D-04 hr/atom ) ( iter =     490 )
 ---- iteration(total, ionic, elelctronic) =      491      21       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.4097721D-06
 !cdelt delta_charge(    491) =       0.23242911D-06
 TOTAL ENERGY FOR   491 -TH ITER=    -78.603701104556  edel =   0.220286D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.801666700797 HA=    310.337313042371 XC=    -23.746971991302 LO=   -648.261586272074
 NL=     17.300348816253 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603701104556
 ! edeltb =   0.220286D-04 hr (=   0.110143D-05 hr/atom ) ( iter =     491 )
 ---- iteration(total, ionic, elelctronic) =      492      21       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.1733054D-06
 !cdelt delta_charge(    492) =       0.24943223D-06
 TOTAL ENERGY FOR   492 -TH ITER=    -78.603780327107  edel =  -0.792226D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.803564402060 HA=    310.438907103403 XC=    -23.747697228576 LO=   -648.365344234220
 NL=     17.301261030828 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603780327107
 ! edeltb =  -0.792226D-04 hr (=  -0.396113D-05 hr/atom ) ( iter =     492 )
 << CPU Time Consumption -- TOP  10 Subroutines (  492) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55550 44.13     560       1
   2  16           evolve_WFs_in_subspace     0.20520 16.30       2       2
   3  12              energy_eigen_values     0.10500  8.34       2       3
   4  22                    m_CD_softpart     0.09240  7.34       1       4
   5  26                 Vnonlocal_W_RMMn     0.07670  6.09       6       5
   6   8               m_XC_cal_potential     0.04220  3.35       2       6
   7  10                    betar_dot_WFs     0.03270  2.60       4       7
   8  15                 m_ES_Vnonlocal_W     0.01520  1.21       2       8
   9   9            modified_gram_schmidt     0.00990  0.79       2       9
  10  23                    m_CD_hardpart     0.00310  0.25       1      10
 Total cputime of (  492 )-th iteration       1.25870 /   661.780 (sec.)
 ---- iteration(total, ionic, elelctronic) =      493      21       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.1319920D-06
 !cdelt delta_charge(    493) =       0.17074803D-06
 TOTAL ENERGY FOR   493 -TH ITER=    -78.603836244911  edel =  -0.559178D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.805678528217 HA=    310.559774180746 XC=    -23.748385960409 LO=   -648.488498401785
 NL=     17.302066808922 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603836244911
 ! edeltb =  -0.559178D-04 hr (=  -0.279589D-05 hr/atom ) ( iter =     493 )
 ---- iteration(total, ionic, elelctronic) =      494      21      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.9193180D-07
 !cdelt delta_charge(    494) =       0.16814370D-06
 TOTAL ENERGY FOR   494 -TH ITER=    -78.603847742004  edel =  -0.114971D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.807760166420 HA=    310.591466672721 XC=    -23.749189074245 LO=   -648.522717093604
 NL=     17.303302987306 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603847742004
 ! edeltb =  -0.114971D-04 hr (=  -0.574855D-06 hr/atom ) ( iter =     494 )
 << CPU Time Consumption -- TOP  10 Subroutines (  494) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.59300 44.11     560       1
   2  16           evolve_WFs_in_subspace     0.23760 17.67       2       2
   3  12              energy_eigen_values     0.11460  8.52       2       3
   4  22                    m_CD_softpart     0.09210  6.85       1       4
   5  26                 Vnonlocal_W_RMMn     0.09080  6.75       6       5
   6   8               m_XC_cal_potential     0.04960  3.69       2       6
   7  10                    betar_dot_WFs     0.03110  2.31       4       7
   8  15                 m_ES_Vnonlocal_W     0.01720  1.28       2       8
   9   9            modified_gram_schmidt     0.01090  0.81       2       9
  10  23                    m_CD_hardpart     0.00390  0.29       1      10
 Total cputime of (  494 )-th iteration       1.34430 /   664.358 (sec.)
 ---- iteration(total, ionic, elelctronic) =      495      21      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.4279525D-07
 !cdelt delta_charge(    495) =       0.15789993D-06
 TOTAL ENERGY FOR   495 -TH ITER=    -78.603851116295  edel =  -0.337429D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.808300767598 HA=    310.614569776008 XC=    -23.749361915063 LO=   -648.546375534823
 NL=     17.303487190586 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603851116295
 ! edeltb =  -0.337429D-05 hr (=  -0.168715D-06 hr/atom ) ( iter =     495 )
 ---- iteration(total, ionic, elelctronic) =      496      21      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.6525226D-07
 !cdelt delta_charge(    496) =       0.14995011D-06
 TOTAL ENERGY FOR   496 -TH ITER=    -78.603850904104  edel =   0.212192D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.808710608480 HA=    310.589939675540 XC=    -23.749543030102 LO=   -648.522304021509
 NL=     17.303817264088 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603850904104
 ! edeltb =   0.212192D-06 hr (=   0.106096D-07 hr/atom ) ( iter =     496 )
 << CPU Time Consumption -- TOP  10 Subroutines (  496) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54320 44.33     560       1
   2  16           evolve_WFs_in_subspace     0.20900 17.06       2       2
   3  22                    m_CD_softpart     0.10180  8.31       1       3
   4  12              energy_eigen_values     0.10050  8.20       2       4
   5  26                 Vnonlocal_W_RMMn     0.07660  6.25       6       5
   6   8               m_XC_cal_potential     0.05320  4.34       2       6
   7  10                    betar_dot_WFs     0.03020  2.46       4       7
   8  15                 m_ES_Vnonlocal_W     0.01540  1.26       2       8
   9   9            modified_gram_schmidt     0.01000  0.82       2       9
  10  25                   m_CD_mix_pulay     0.00390  0.32       1      10
 Total cputime of (  496 )-th iteration       1.22540 /   666.899 (sec.)
 ---- iteration(total, ionic, elelctronic) =      497      21      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.2397034D-07
 !cdelt delta_charge(    497) =       0.17959211D-06
 TOTAL ENERGY FOR   497 -TH ITER=    -78.603848710117  edel =   0.219399D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.809400252750 HA=    310.584096406167 XC=    -23.749796503649 LO=   -648.517323080396
 NL=     17.304245615613 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603848710117
 ! edeltb =   0.219399D-05 hr (=   0.109699D-06 hr/atom ) ( iter =     497 )
 ---- iteration(total, ionic, elelctronic) =      498      21      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.3792988D-07
 !cdelt delta_charge(    498) =       0.14364370D-06
 TOTAL ENERGY FOR   498 -TH ITER=    -78.603856609261  edel =  -0.789914D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.810313752496 HA=    310.639721447912 XC=    -23.750141370057 LO=   -648.573673313747
 NL=     17.304394274736 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603856609261
 ! edeltb =  -0.789914D-05 hr (=  -0.394957D-06 hr/atom ) ( iter =     498 )
 << CPU Time Consumption -- TOP  10 Subroutines (  498) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52750 44.05     560       1
   2  16           evolve_WFs_in_subspace     0.21700 18.12       2       2
   3  12              energy_eigen_values     0.10590  8.84       2       3
   4  22                    m_CD_softpart     0.08380  7.00       1       4
   5  26                 Vnonlocal_W_RMMn     0.07600  6.35       6       5
   6   8               m_XC_cal_potential     0.04340  3.62       2       6
   7  10                    betar_dot_WFs     0.03200  2.67       4       7
   8  15                 m_ES_Vnonlocal_W     0.01990  1.66       2       8
   9   9            modified_gram_schmidt     0.00940  0.79       2       9
  10  25                   m_CD_mix_pulay     0.00440  0.37       1      10
 Total cputime of (  498 )-th iteration       1.19740 /   669.344 (sec.)
 ---- iteration(total, ionic, elelctronic) =      499      21      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.2144486D-07
 !cdelt delta_charge(    499) =       0.22816224D-06
 TOTAL ENERGY FOR   499 -TH ITER=    -78.603850837887  edel =   0.577137D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.811223472651 HA=    310.674758541260 XC=    -23.750496709718 LO=   -648.609600844085
 NL=     17.304736102607 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603850837887
 ! edeltb =   0.577137D-05 hr (=   0.288569D-06 hr/atom ) ( iter =     499 )
 ---- iteration(total, ionic, elelctronic) =      500      21      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.3567905D-07
 !cdelt delta_charge(    500) =       0.85889042D-07
 TOTAL ENERGY FOR   500 -TH ITER=    -78.603858166612  edel =  -0.732873D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.810361236542 HA=    310.634118708089 XC=    -23.750155749556 LO=   -648.568063229067
 NL=     17.304352267981 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603858166612
 ! edeltb =  -0.732873D-05 hr (=  -0.366436D-06 hr/atom ) ( iter =     500 )
 ---- iteration(total, ionic, elelctronic) =      501      21      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.1560730D-07
 !cdelt delta_charge(    501) =       0.16178766D-06
 TOTAL ENERGY FOR   501 -TH ITER=    -78.603854503449  edel =   0.366316D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.810587833783 HA=    310.633762123587 XC=    -23.750259348943 LO=   -648.568099326848
 NL=     17.304625615572 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603854503449
 ! edeltb =   0.366316D-05 hr (=   0.183158D-06 hr/atom ) ( iter =     501 )
 ---- iteration(total, ionic, elelctronic) =      502      21      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.1197148D-07
 !cdelt delta_charge(    502) =       0.49789435D-07
 TOTAL ENERGY FOR   502 -TH ITER=    -78.603859085467  edel =  -0.458202D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.810820916873 HA=    310.650832998768 XC=    -23.750341820172 LO=   -648.585376789007
 NL=     17.304677008673 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859085467
 ! edeltb =  -0.458202D-05 hr (=  -0.229101D-06 hr/atom ) ( iter =     502 )
 << CPU Time Consumption -- TOP  10 Subroutines (  502) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.56800 45.57     560       1
   2  16           evolve_WFs_in_subspace     0.19910 15.97       2       2
   3  12              energy_eigen_values     0.12000  9.63       2       3
   4  22                    m_CD_softpart     0.09100  7.30       1       4
   5  26                 Vnonlocal_W_RMMn     0.07720  6.19       6       5
   6   8               m_XC_cal_potential     0.04710  3.78       2       6
   7  10                    betar_dot_WFs     0.03020  2.42       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.25       2       8
   9   9            modified_gram_schmidt     0.01040  0.83       2       9
  10  25                   m_CD_mix_pulay     0.00780  0.63       1      10
 Total cputime of (  502 )-th iteration       1.24650 /   674.094 (sec.)
 ---- iteration(total, ionic, elelctronic) =      503      21      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.9845670D-08
 !cdelt delta_charge(    503) =       0.61847017D-07
 TOTAL ENERGY FOR   503 -TH ITER=    -78.603859012011  edel =   0.734563D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.811327667540 HA=    310.668153591754 XC=    -23.750537984883 LO=   -648.603255869636
 NL=     17.304924983817 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859012011
 ! edeltb =   0.734563D-07 hr (=   0.367281D-08 hr/atom ) ( iter =     503 )
 << CPU Time Consumption -- TOP  10 Subroutines (  503) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54650 42.48     560       1
   2  16           evolve_WFs_in_subspace     0.22520 17.51       2       2
   3  12              energy_eigen_values     0.10520  8.18       2       3
   4  26                 Vnonlocal_W_RMMn     0.08880  6.90       6       4
   5  22                    m_CD_softpart     0.08380  6.51       1       5
   6   8               m_XC_cal_potential     0.04360  3.39       2       6
   7  10                    betar_dot_WFs     0.03190  2.48       4       7
   8  15                 m_ES_Vnonlocal_W     0.02510  1.95       2       8
   9   9            modified_gram_schmidt     0.00980  0.76       2       9
  10  25                   m_CD_mix_pulay     0.00780  0.61       1      10
 Total cputime of (  503 )-th iteration       1.28640 /   675.380 (sec.)
 ---- iteration(total, ionic, elelctronic) =      504      21      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.4785285D-08
 !cdelt delta_charge(    504) =       0.29024588D-07
 TOTAL ENERGY FOR   504 -TH ITER=    -78.603859648864  edel =  -0.636853D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.811253596728 HA=    310.661886502590 XC=    -23.750509101016 LO=   -648.596880532049
 NL=     17.304861285485 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859648864
 ! edeltb =  -0.636853D-06 hr (=  -0.318427D-07 hr/atom ) ( iter =     504 )
 << CPU Time Consumption -- TOP  10 Subroutines (  504) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.63420 45.47     560       1
   2  16           evolve_WFs_in_subspace     0.20540 14.73       2       2
   3  22                    m_CD_softpart     0.12790  9.17       1       3
   4  12              energy_eigen_values     0.12740  9.13       2       4
   5  26                 Vnonlocal_W_RMMn     0.08310  5.96       6       5
   6   8               m_XC_cal_potential     0.05640  4.04       2       6
   7  10                    betar_dot_WFs     0.03210  2.30       4       7
   8  15                 m_ES_Vnonlocal_W     0.01570  1.13       2       8
   9  25                   m_CD_mix_pulay     0.01240  0.89       1       9
  10   9            modified_gram_schmidt     0.01240  0.89       2      10
 Total cputime of (  504 )-th iteration       1.39470 /   676.775 (sec.)
 ---- iteration(total, ionic, elelctronic) =      505      21      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.3389054D-08
 !cdelt delta_charge(    505) =       0.10776626D-07
 TOTAL ENERGY FOR   505 -TH ITER=    -78.603859818320  edel =  -0.169456D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.811192001984 HA=    310.656221380125 XC=    -23.750485296485 LO=   -648.591134619925
 NL=     17.304818116581 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859818320
 ! edeltb =  -0.169456D-06 hr (=  -0.847282D-08 hr/atom ) ( iter =     505 )
 << CPU Time Consumption -- TOP  10 Subroutines (  505) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.58370 43.34     560       1
   2  16           evolve_WFs_in_subspace     0.27590 20.49       2       2
   3  12              energy_eigen_values     0.10120  7.51       2       3
   4  22                    m_CD_softpart     0.10100  7.50       1       4
   5  26                 Vnonlocal_W_RMMn     0.08290  6.16       6       5
   6   8               m_XC_cal_potential     0.05370  3.99       2       6
   7  10                    betar_dot_WFs     0.03740  2.78       4       7
   8  15                 m_ES_Vnonlocal_W     0.02070  1.54       2       8
   9   9            modified_gram_schmidt     0.00990  0.74       2       9
  10  25                   m_CD_mix_pulay     0.00970  0.72       1      10
 Total cputime of (  505 )-th iteration       1.34680 /   678.122 (sec.)
 ---- iteration(total, ionic, elelctronic) =      506      21      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.2302813D-08
 !cdelt delta_charge(    506) =       0.42783448D-08
 TOTAL ENERGY FOR   506 -TH ITER=    -78.603859846616  edel =  -0.282958D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.811232276393 HA=    310.657579168442 XC=    -23.750500530590 LO=   -648.592533052537
 NL=     17.304833692277 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859846616
 ! edeltb =  -0.282958D-07 hr (=  -0.141479D-08 hr/atom ) ( iter =     506 )
 << CPU Time Consumption -- TOP  10 Subroutines (  506) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52740 44.06     560       1
   2  16           evolve_WFs_in_subspace     0.22060 18.43       2       2
   3  12              energy_eigen_values     0.10490  8.76       2       3
   4  22                    m_CD_softpart     0.08710  7.28       1       4
   5  26                 Vnonlocal_W_RMMn     0.08060  6.73       6       5
   6   8               m_XC_cal_potential     0.04380  3.66       2       6
   7  10                    betar_dot_WFs     0.02970  2.48       4       7
   8  15                 m_ES_Vnonlocal_W     0.01660  1.39       2       8
   9   9            modified_gram_schmidt     0.00980  0.82       2       9
  10  25                   m_CD_mix_pulay     0.00770  0.64       1      10
 Total cputime of (  506 )-th iteration       1.19690 /   679.319 (sec.)
 ---- iteration(total, ionic, elelctronic) =      507      21      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.2056070D-08
 !cdelt delta_charge(    507) =       0.16146456D-07
 TOTAL ENERGY FOR   507 -TH ITER=    -78.603859816275  edel =   0.303409D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.811252770025 HA=    310.659542662224 XC=    -23.750507592976 LO=   -648.594518831660
 NL=     17.304842576714 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859816275
 ! edeltb =   0.303409D-07 hr (=   0.151705D-08 hr/atom ) ( iter =     507 )
 << CPU Time Consumption -- TOP  10 Subroutines (  507) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55390 44.22     560       1
   2  16           evolve_WFs_in_subspace     0.20370 16.26       2       2
   3  12              energy_eigen_values     0.11870  9.48       2       3
   4  22                    m_CD_softpart     0.09700  7.74       1       4
   5  26                 Vnonlocal_W_RMMn     0.07710  6.16       6       5
   6   8               m_XC_cal_potential     0.04530  3.62       2       6
   7  10                    betar_dot_WFs     0.03060  2.44       4       7
   8  15                 m_ES_Vnonlocal_W     0.01530  1.22       2       8
   9  25                   m_CD_mix_pulay     0.01250  1.00       1       9
  10   9            modified_gram_schmidt     0.00950  0.76       2      10
 Total cputime of (  507 )-th iteration       1.25260 /   680.571 (sec.)
 ---- iteration(total, ionic, elelctronic) =      508      21      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.1698428D-08
 !cdelt delta_charge(    508) =       0.56880651D-08
 TOTAL ENERGY FOR   508 -TH ITER=    -78.603859858254  edel =  -0.419784D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.811242989701 HA=    310.658256710218 XC=    -23.750503891759 LO=   -648.593220444725
 NL=     17.304836178913 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859858254
 ! edeltb =  -0.419784D-07 hr (=  -0.209892D-08 hr/atom ) ( iter =     508 )
 ---- iteration(total, ionic, elelctronic) =      509      21      25 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     25 -th iter (electronic)) =       0.1472700D-08
 !cdelt delta_charge(    509) =       0.29981446D-08
 TOTAL ENERGY FOR   509 -TH ITER=    -78.603859873587  edel =  -0.153332D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.811228627950 HA=    310.657165198339 XC=    -23.750498075174 LO=   -648.592110666372
 NL=     17.304826442273 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859873587
 ! edeltb =  -0.153332D-07 hr (=  -0.766661D-09 hr/atom ) ( iter =     509 )
 ---- iteration(total, ionic, elelctronic) =      510      21      26 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     26 -th iter (electronic)) =       0.1276546D-08
 !cdelt delta_charge(    510) =       0.32067100D-08
 TOTAL ENERGY FOR   510 -TH ITER=    -78.603859881555  edel =  -0.796845D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.811231632337 HA=    310.657210189813 XC=    -23.750499160409 LO=   -648.592159339902
 NL=     17.304828197207 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859881555
 ! edeltb =  -0.796845D-08 hr (=  -0.398423D-09 hr/atom ) ( iter =     510 )
 << CPU Time Consumption -- TOP  10 Subroutines (  510) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52640 44.01     560       1
   2  16           evolve_WFs_in_subspace     0.21750 18.19       2       2
   3  12              energy_eigen_values     0.10330  8.64       2       3
   4  22                    m_CD_softpart     0.08490  7.10       1       4
   5  26                 Vnonlocal_W_RMMn     0.08270  6.91       6       5
   6   8               m_XC_cal_potential     0.04310  3.60       2       6
   7  10                    betar_dot_WFs     0.03340  2.79       4       7
   8  15                 m_ES_Vnonlocal_W     0.01540  1.29       2       8
   9   9            modified_gram_schmidt     0.00980  0.82       2       9
  10  25                   m_CD_mix_pulay     0.00790  0.66       1      10
 Total cputime of (  510 )-th iteration       1.19600 /   684.302 (sec.)
 ---- iteration(total, ionic, elelctronic) =      511      21      27 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     27 -th iter (electronic)) =       0.1120374D-08
 !cdelt delta_charge(    511) =       0.18332498D-08
 TOTAL ENERGY FOR   511 -TH ITER=    -78.603859875756  edel =   0.579934D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.811232046202 HA=    310.657340047202 XC=    -23.750499096810 LO=   -648.592289223064
 NL=     17.304827751316 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859875756
 ! edeltb =   0.579934D-08 hr (=   0.289967D-09 hr/atom ) ( iter =     511 )
 ---- iteration(total, ionic, elelctronic) =      512      21      28 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     28 -th iter (electronic)) =       0.9980497D-09
 !cdelt delta_charge(    512) =       0.59508066D-09
 TOTAL ENERGY FOR   512 -TH ITER=    -78.603859876491  edel =  -0.735170D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.811236533790 HA=    310.657628303916 XC=    -23.750500792726 LO=   -648.592582059252
 NL=     17.304829538382 EW=    235.965528599399 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603859876491
 ! edeltb =  -0.735170D-09 hr (=  -0.367585D-10 hr/atom ) ( iter =     512 )
 edeltb =  -0.7352D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.225590773725D-02
 !D forcmx =   0.225590773725D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    21     512 )
 !forc    1    4.582708    5.442000   11.992399   -0.001527    0.000000   -0.000377
 !forc    2    8.694652    5.442000   10.579489   -0.000341    0.000000    0.000770
 !forc    3    3.990312    1.814000    9.278326   -0.000272    0.000000    0.000195
 !forc    4   10.743376    1.814000    9.105842    0.000673    0.000000   -0.000479
 !forc    5    0.139311    1.814000    6.863634    0.000520    0.000000    0.000074
 !forc    6    7.210376    1.814000    6.159686   -0.001830    0.000000    0.001320
 !forc    7    0.044975    5.442000    4.200357   -0.000328    0.000000   -0.000698
 !forc    8    7.309790    5.442000    3.595086   -0.000147    0.000000   -0.001171
 !forc    9    3.475550    5.442000    1.300751   -0.000542    0.000000    0.000858
 !forc   10   11.112602    5.442000    1.297474    0.000053    0.000000    0.000919
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0203211863
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.235624616869D+03
  ! iteration_ionic =           22
 << CPU Time Consumption -- TOP  10 Subroutines (  512) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.56010 42.01     560       1
   2  16           evolve_WFs_in_subspace     0.22530 16.90       2       2
   3  12              energy_eigen_values     0.11050  8.29       2       3
   4  22                    m_CD_softpart     0.09250  6.94       1       4
   5  26                 Vnonlocal_W_RMMn     0.07780  5.84       6       5
   6  27         m_Force_term_drv_of_flmt     0.05300  3.98       1       6
   7   8               m_XC_cal_potential     0.04860  3.65       2       7
   8  10                    betar_dot_WFs     0.03120  2.34       4       8
   9  15                 m_ES_Vnonlocal_W     0.01850  1.39       2       9
  10  25                   m_CD_mix_pulay     0.01230  0.92       1      10
 Total cputime of (  512 )-th iteration       1.33330 /   686.838 (sec.)
 ---- iteration(total, ionic, elelctronic) =      513      22       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    513) =       0.70771577D-05
 TOTAL ENERGY FOR   513 -TH ITER=    -78.946884250883  edel =  -0.343024D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.469119142154 HA=    310.684530793302 XC=    -23.750298213259 LO=   -648.273481563920
 NL=     17.298628722140 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.946884250883
 ! edeltb =  -0.343024D+00 hr (=  -0.171512D-01 hr/atom ) ( iter =     513 )
 << CPU Time Consumption -- TOP  10 Subroutines (  513) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.71590 36.23     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58160 29.43       4       2
   3  18         decide_correction_vector     0.46580 23.57       4       3
   4  21  evolve_WFs_in_subspace (modified    0.22790 11.53       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22440 11.36       2       5
   6  16           evolve_WFs_in_subspace     0.22000 11.13       2       6
   7  22                    m_CD_softpart     0.08710  4.41       1       7
   8  15                 m_ES_Vnonlocal_W     0.06170  3.12       8       8
   9  10                    betar_dot_WFs     0.04430  2.24       6       9
  10   8               m_XC_cal_potential     0.04250  2.15       2      10
 Total cputime of (  513 )-th iteration       1.97600 /   688.814 (sec.)
 ---- iteration(total, ionic, elelctronic) =      514      22       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    514) =       0.54030806D-05
 TOTAL ENERGY FOR   514 -TH ITER=    -78.588045977598  edel =   0.358838D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.768372802746 HA=    307.796159219453 XC=    -23.735437300401 LO=   -645.331778598352
 NL=     17.290021030255 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.588045977598
 ! edeltb =   0.358838D+00 hr (=   0.179419D-01 hr/atom ) ( iter =     514 )
 ---- iteration(total, ionic, elelctronic) =      515      22       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    515) =       0.32109938D-05
 TOTAL ENERGY FOR   515 -TH ITER=    -78.595689463352  edel =  -0.764349D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.774183308648 HA=    308.364931917443 XC=    -23.737138143391 LO=   -645.913782116458
 NL=     17.291498701707 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.595689463352
 ! edeltb =  -0.764349D-02 hr (=  -0.382174D-03 hr/atom ) ( iter =     515 )
 << CPU Time Consumption -- TOP  10 Subroutines (  515) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.76140 36.47     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.62250 29.81       4       2
   3  18         decide_correction_vector     0.47840 22.91       4       3
   4  21  evolve_WFs_in_subspace (modified    0.27160 13.01       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.23300 11.16       2       5
   6  16           evolve_WFs_in_subspace     0.19970  9.56       2       6
   7  22                    m_CD_softpart     0.12580  6.02       1       7
   8  15                 m_ES_Vnonlocal_W     0.06290  3.01       8       8
   9   8               m_XC_cal_potential     0.05350  2.56       2       9
  10  19                    betar_dot_Psi     0.02920  1.40       4      10
 Total cputime of (  515 )-th iteration       2.08800 /   692.894 (sec.)
 ---- iteration(total, ionic, elelctronic) =      516      22       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.9837697D-06
 !cdelt delta_charge(    516) =       0.18247341D-05
 TOTAL ENERGY FOR   516 -TH ITER=    -78.599854792512  edel =  -0.416533D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.778844238220 HA=    308.865875274759 XC=    -23.738409851536 LO=   -646.423150425012
 NL=     17.292369102357 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599854792512
 ! edeltb =  -0.416533D-02 hr (=  -0.208266D-03 hr/atom ) ( iter =     516 )
 << CPU Time Consumption -- TOP  10 Subroutines (  516) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.57830 44.09     560       1
   2  16           evolve_WFs_in_subspace     0.28370 21.63       2       2
   3  12              energy_eigen_values     0.10620  8.10       2       3
   4  22                    m_CD_softpart     0.08800  6.71       1       4
   5  26                 Vnonlocal_W_RMMn     0.07600  5.79       6       5
   6   8               m_XC_cal_potential     0.04350  3.32       2       6
   7  10                    betar_dot_WFs     0.03490  2.66       4       7
   8  15                 m_ES_Vnonlocal_W     0.02090  1.59       2       8
   9   9            modified_gram_schmidt     0.01000  0.76       2       9
  10  23                    m_CD_hardpart     0.00360  0.27       1      10
 Total cputime of (  516 )-th iteration       1.31150 /   694.206 (sec.)
 ---- iteration(total, ionic, elelctronic) =      517      22       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.1400448D-05
 !cdelt delta_charge(    517) =       0.76479708D-06
 TOTAL ENERGY FOR   517 -TH ITER=    -78.602870433934  edel =  -0.301564D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.786912132890 HA=    309.549253675924 XC=    -23.741113254580 LO=   -647.117607112636
 NL=     17.295067255768 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602870433934
 ! edeltb =  -0.301564D-02 hr (=  -0.150782D-03 hr/atom ) ( iter =     517 )
 << CPU Time Consumption -- TOP  10 Subroutines (  517) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52120 44.06     560       1
   2  16           evolve_WFs_in_subspace     0.21190 17.92       2       2
   3  12              energy_eigen_values     0.10080  8.52       2       3
   4  22                    m_CD_softpart     0.08650  7.31       1       4
   5  26                 Vnonlocal_W_RMMn     0.07630  6.45       6       5
   6   8               m_XC_cal_potential     0.04220  3.57       2       6
   7  10                    betar_dot_WFs     0.03040  2.57       4       7
   8  15                 m_ES_Vnonlocal_W     0.01560  1.32       2       8
   9   9            modified_gram_schmidt     0.01090  0.92       2       9
  10  23                    m_CD_hardpart     0.00340  0.29       1      10
 Total cputime of (  517 )-th iteration       1.18280 /   695.389 (sec.)
 ---- iteration(total, ionic, elelctronic) =      518      22       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.9838322D-06
 !cdelt delta_charge(    518) =       0.59053087D-06
 TOTAL ENERGY FOR   518 -TH ITER=    -78.603768360426  edel =  -0.897926D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.792981264484 HA=    310.030375890454 XC=    -23.743572140326 LO=   -647.606652191412
 NL=     17.298481947674 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603768360426
 ! edeltb =  -0.897926D-03 hr (=  -0.448963D-04 hr/atom ) ( iter =     518 )
 ---- iteration(total, ionic, elelctronic) =      519      22       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.4205166D-06
 !cdelt delta_charge(    519) =       0.23772979D-06
 TOTAL ENERGY FOR   519 -TH ITER=    -78.603766582415  edel =   0.177801D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.793282610788 HA=    310.000289391068 XC=    -23.743683882866 LO=   -647.576933045734
 NL=     17.298661475630 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603766582415
 ! edeltb =   0.177801D-05 hr (=   0.889006D-07 hr/atom ) ( iter =     519 )
 ---- iteration(total, ionic, elelctronic) =      520      22       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.1800143D-06
 !cdelt delta_charge(    520) =       0.26114668D-06
 TOTAL ENERGY FOR   520 -TH ITER=    -78.603849472771  edel =  -0.828904D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.795192694795 HA=    310.106829235129 XC=    -23.744403147307 LO=   -647.685625933786
 NL=     17.299540809699 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603849472771
 ! edeltb =  -0.828904D-04 hr (=  -0.414452D-05 hr/atom ) ( iter =     520 )
 ---- iteration(total, ionic, elelctronic) =      521      22       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.1364941D-06
 !cdelt delta_charge(    521) =       0.17118509D-06
 TOTAL ENERGY FOR   521 -TH ITER=    -78.603903763889  edel =  -0.542911D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.797369597275 HA=    310.224318486663 XC=    -23.745111895480 LO=   -647.805489922837
 NL=     17.300393101790 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603903763889
 ! edeltb =  -0.542911D-04 hr (=  -0.271456D-05 hr/atom ) ( iter =     521 )
 ---- iteration(total, ionic, elelctronic) =      522      22      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.9277879D-07
 !cdelt delta_charge(    522) =       0.17387626D-06
 TOTAL ENERGY FOR   522 -TH ITER=    -78.603914045551  edel =  -0.102817D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.799360432763 HA=    310.254024780034 XC=    -23.745884701268 LO=   -647.837602350490
 NL=     17.301570924711 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603914045551
 ! edeltb =  -0.102817D-04 hr (=  -0.514083D-06 hr/atom ) ( iter =     522 )
 ---- iteration(total, ionic, elelctronic) =      523      22      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.4381015D-07
 !cdelt delta_charge(    523) =       0.16203840D-06
 TOTAL ENERGY FOR   523 -TH ITER=    -78.603917214954  edel =  -0.316940D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.799805812464 HA=    310.275155622118 XC=    -23.746022514911 LO=   -647.859161551644
 NL=     17.301688548318 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603917214954
 ! edeltb =  -0.316940D-05 hr (=  -0.158470D-06 hr/atom ) ( iter =     523 )
 ---- iteration(total, ionic, elelctronic) =      524      22      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.7216754D-07
 !cdelt delta_charge(    524) =       0.16472574D-06
 TOTAL ENERGY FOR   524 -TH ITER=    -78.603916729052  edel =   0.485902D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.800330561769 HA=    310.248798327019 XC=    -23.746250558373 LO=   -647.833496175319
 NL=     17.302084247153 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603916729052
 ! edeltb =   0.485902D-06 hr (=   0.242951D-07 hr/atom ) ( iter =     524 )
 ---- iteration(total, ionic, elelctronic) =      525      22      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.2464384D-07
 !cdelt delta_charge(    525) =       0.19770126D-06
 TOTAL ENERGY FOR   525 -TH ITER=    -78.603913583766  edel =   0.314529D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.801016517291 HA=    310.244469506038 XC=    -23.746500885782 LO=   -647.830013491064
 NL=     17.302497901051 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603913583766
 ! edeltb =   0.314529D-05 hr (=   0.157264D-06 hr/atom ) ( iter =     525 )
 ---- iteration(total, ionic, elelctronic) =      526      22      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.3191778D-07
 !cdelt delta_charge(    526) =       0.97999015D-07
 TOTAL ENERGY FOR   526 -TH ITER=    -78.603925115072  edel =  -0.115313D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.801726150001 HA=    310.293961937616 XC=    -23.746758098514 LO=   -647.880081491632
 NL=     17.302609518757 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603925115072
 ! edeltb =  -0.115313D-04 hr (=  -0.576565D-06 hr/atom ) ( iter =     526 )
 ---- iteration(total, ionic, elelctronic) =      527      22      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.3429307D-07
 !cdelt delta_charge(    527) =       0.25778789D-06
 TOTAL ENERGY FOR   527 -TH ITER=    -78.603913730142  edel =   0.113849D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.802826832919 HA=    310.344699873293 XC=    -23.747187736421 LO=   -647.931865725617
 NL=     17.302996156984 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603913730142
 ! edeltb =   0.113849D-04 hr (=   0.569246D-06 hr/atom ) ( iter =     527 )
 << CPU Time Consumption -- TOP  10 Subroutines (  527) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55540 44.69     560       1
   2  16           evolve_WFs_in_subspace     0.21670 17.44       2       2
   3  12              energy_eigen_values     0.10520  8.46       2       3
   4  22                    m_CD_softpart     0.09090  7.31       1       4
   5  26                 Vnonlocal_W_RMMn     0.07940  6.39       6       5
   6   8               m_XC_cal_potential     0.04500  3.62       2       6
   7  10                    betar_dot_WFs     0.02850  2.29       4       7
   8  15                 m_ES_Vnonlocal_W     0.01500  1.21       2       8
   9   9            modified_gram_schmidt     0.00950  0.76       2       9
  10  25                   m_CD_mix_pulay     0.00650  0.52       1      10
 Total cputime of (  527 )-th iteration       1.24280 /   707.261 (sec.)
 ---- iteration(total, ionic, elelctronic) =      528      22      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.4100464D-07
 !cdelt delta_charge(    528) =       0.68135657D-07
 TOTAL ENERGY FOR   528 -TH ITER=    -78.603926263228  edel =  -0.125331D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.802019253312 HA=    310.301013184945 XC=    -23.746875156690 LO=   -647.887337835577
 NL=     17.302637422082 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603926263228
 ! edeltb =  -0.125331D-04 hr (=  -0.626654D-06 hr/atom ) ( iter =     528 )
 << CPU Time Consumption -- TOP  10 Subroutines (  528) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52170 44.01     560       1
   2  16           evolve_WFs_in_subspace     0.20200 17.04       2       2
   3  12              energy_eigen_values     0.10230  8.63       2       3
   4  22                    m_CD_softpart     0.08350  7.04       1       4
   5  26                 Vnonlocal_W_RMMn     0.07780  6.56       6       5
   6   8               m_XC_cal_potential     0.04370  3.69       2       6
   7  10                    betar_dot_WFs     0.03100  2.62       4       7
   8  15                 m_ES_Vnonlocal_W     0.01520  1.28       2       8
   9   9            modified_gram_schmidt     0.01090  0.92       2       9
  10  25                   m_CD_mix_pulay     0.00670  0.57       1      10
 Total cputime of (  528 )-th iteration       1.18540 /   708.446 (sec.)
 ---- iteration(total, ionic, elelctronic) =      529      22      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.1640079D-07
 !cdelt delta_charge(    529) =       0.14053544D-06
 TOTAL ENERGY FOR   529 -TH ITER=    -78.603923141664  edel =   0.312156D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.802373886899 HA=    310.304260072341 XC=    -23.747026188123 LO=   -647.891071559231
 NL=     17.302923777749 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603923141664
 ! edeltb =   0.312156D-05 hr (=   0.156078D-06 hr/atom ) ( iter =     529 )
 ---- iteration(total, ionic, elelctronic) =      530      22      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.1232287D-07
 !cdelt delta_charge(    530) =       0.34297886D-07
 TOTAL ENERGY FOR   530 -TH ITER=    -78.603927098252  edel =  -0.395659D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.802443503072 HA=    310.317999315413 XC=    -23.747040091870 LO=   -647.904855210409
 NL=     17.302908516843 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927098252
 ! edeltb =  -0.395659D-05 hr (=  -0.197829D-06 hr/atom ) ( iter =     530 )
 ---- iteration(total, ionic, elelctronic) =      531      22      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.1079907D-07
 !cdelt delta_charge(    531) =       0.84726844D-07
 TOTAL ENERGY FOR   531 -TH ITER=    -78.603925830086  edel =   0.126817D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.802890403871 HA=    310.332427352026 XC=    -23.747218592774 LO=   -647.919798436655
 NL=     17.303156574746 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603925830086
 ! edeltb =   0.126817D-05 hr (=   0.634083D-07 hr/atom ) ( iter =     531 )
 ---- iteration(total, ionic, elelctronic) =      532      22      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.5258570D-08
 !cdelt delta_charge(    532) =       0.40990493D-07
 TOTAL ENERGY FOR   532 -TH ITER=    -78.603927010367  edel =  -0.118028D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.802831925262 HA=    310.326990751626 XC=    -23.747195489391 LO=   -647.914275141795
 NL=     17.303104075231 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927010367
 ! edeltb =  -0.118028D-05 hr (=  -0.590141D-07 hr/atom ) ( iter =     532 )
 ---- iteration(total, ionic, elelctronic) =      533      22      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.4484388D-08
 !cdelt delta_charge(    533) =       0.24338047D-07
 TOTAL ENERGY FOR   533 -TH ITER=    -78.603927348420  edel =  -0.338053D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.802767184787 HA=    310.319485210837 XC=    -23.747170040098 LO=   -647.906680209725
 NL=     17.303053637079 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927348420
 ! edeltb =  -0.338053D-06 hr (=  -0.169026D-07 hr/atom ) ( iter =     533 )
 << CPU Time Consumption -- TOP  10 Subroutines (  533) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53090 44.84     560       1
   2  16           evolve_WFs_in_subspace     0.20890 17.65       2       2
   3  12              energy_eigen_values     0.10170  8.59       2       3
   4  22                    m_CD_softpart     0.08650  7.31       1       4
   5  26                 Vnonlocal_W_RMMn     0.07770  6.56       6       5
   6   8               m_XC_cal_potential     0.04370  3.69       2       6
   7  10                    betar_dot_WFs     0.03000  2.53       4       7
   8  15                 m_ES_Vnonlocal_W     0.01590  1.34       2       8
   9   9            modified_gram_schmidt     0.00920  0.78       2       9
  10  25                   m_CD_mix_pulay     0.00780  0.66       1      10
 Total cputime of (  533 )-th iteration       1.18390 /   714.489 (sec.)
 ---- iteration(total, ionic, elelctronic) =      534      22      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.2506088D-08
 !cdelt delta_charge(    534) =       0.13896500D-07
 TOTAL ENERGY FOR   534 -TH ITER=    -78.603927420863  edel =  -0.724421D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.802808131969 HA=    310.320114815123 XC=    -23.747186016553 LO=   -647.907356799438
 NL=     17.303075579336 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927420863
 ! edeltb =  -0.724421D-07 hr (=  -0.362211D-08 hr/atom ) ( iter =     534 )
 ---- iteration(total, ionic, elelctronic) =      535      22      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.2315902D-08
 !cdelt delta_charge(    535) =       0.20787292D-07
 TOTAL ENERGY FOR   535 -TH ITER=    -78.603927381642  edel =   0.392202D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.802837738442 HA=    310.323104077424 XC=    -23.747195863967 LO=   -647.910377842983
 NL=     17.303087640743 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927381642
 ! edeltb =   0.392202D-07 hr (=   0.196101D-08 hr/atom ) ( iter =     535 )
 ---- iteration(total, ionic, elelctronic) =      536      22      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.1694447D-08
 !cdelt delta_charge(    536) =       0.13956171D-07
 TOTAL ENERGY FOR   536 -TH ITER=    -78.603927424703  edel =  -0.430607D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.802848334901 HA=    310.322738752680 XC=    -23.747200424735 LO=   -647.910021506159
 NL=     17.303090549910 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927424703
 ! edeltb =  -0.430607D-07 hr (=  -0.215303D-08 hr/atom ) ( iter =     536 )
 ---- iteration(total, ionic, elelctronic) =      537      22      25 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     25 -th iter (electronic)) =       0.1501012D-08
 !cdelt delta_charge(    537) =       0.38081488D-08
 TOTAL ENERGY FOR   537 -TH ITER=    -78.603927464690  edel =  -0.399873D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.802827113345 HA=    310.321101716970 XC=    -23.747192194355 LO=   -647.908358359453
 NL=     17.303077390102 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927464690
 ! edeltb =  -0.399873D-07 hr (=  -0.199936D-08 hr/atom ) ( iter =     537 )
 ---- iteration(total, ionic, elelctronic) =      538      22      26 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     26 -th iter (electronic)) =       0.1237700D-08
 !cdelt delta_charge(    538) =       0.63235440D-08
 TOTAL ENERGY FOR   538 -TH ITER=    -78.603927462049  edel =   0.264171D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.802828854188 HA=    310.321067511556 XC=    -23.747192748709 LO=   -647.908325646069
 NL=     17.303077698286 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927462049
 ! edeltb =   0.264171D-08 hr (=   0.132086D-09 hr/atom ) ( iter =     538 )
 ---- iteration(total, ionic, elelctronic) =      539      22      27 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     27 -th iter (electronic)) =       0.1064732D-08
 !cdelt delta_charge(    539) =       0.34199793D-08
 TOTAL ENERGY FOR   539 -TH ITER=    -78.603927466922  edel =  -0.487354D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.802832746024 HA=    310.321368654005 XC=    -23.747193985704 LO=   -647.908630179455
 NL=     17.303078429508 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927466922
 ! edeltb =  -0.487354D-08 hr (=  -0.243677D-09 hr/atom ) ( iter =     539 )
 ---- iteration(total, ionic, elelctronic) =      540      22      28 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     28 -th iter (electronic)) =       0.9397715D-09
 !cdelt delta_charge(    540) =       0.35109495D-09
 TOTAL ENERGY FOR   540 -TH ITER=    -78.603927469652  edel =  -0.272996D-08 : SOLVER = SUBMAT + RMM3
 KI=     29.802836397172 HA=    310.321661195086 XC=    -23.747195293427 LO=   -647.908927103940
 NL=     17.303080466758 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927469652
 ! edeltb =  -0.272996D-08 hr (=  -0.136498D-09 hr/atom ) ( iter =     540 )
 ---- iteration(total, ionic, elelctronic) =      541      22      29 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     29 -th iter (electronic)) =       0.8297876D-09
 !cdelt delta_charge(    541) =       0.79518004D-09
 TOTAL ENERGY FOR   541 -TH ITER=    -78.603927469785  edel =  -0.133312D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.802832796124 HA=    310.321610973239 XC=    -23.747193858294 LO=   -647.908872757933
 NL=     17.303078508379 EW=    235.624616868700 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603927469785
 ! edeltb =  -0.133312D-09 hr (=  -0.666560D-11 hr/atom ) ( iter =     541 )
 edeltb =  -0.1333D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.201970977984D-02
 !D forcmx =   0.201970977984D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    22     541 )
 !forc    1    4.572011    5.442000   12.001865   -0.001488    0.000000   -0.000581
 !forc    2    8.682329    5.442000   10.582095   -0.000091    0.000000    0.000582
 !forc    3    3.979924    1.814000    9.284823    0.000032    0.000000    0.000498
 !forc    4   10.732229    1.814000    9.105037    0.000373    0.000000   -0.000701
 !forc    5    0.137421    1.814000    6.870841   -0.000128    0.000000    0.000133
 !forc    6    7.190474    1.814000    6.155578   -0.000992    0.000000    0.001759
 !forc    7    0.048878    5.442000    4.210720   -0.000701    0.000000   -0.001273
 !forc    8    7.308296    5.442000    3.591729   -0.000220    0.000000   -0.001210
 !forc    9    3.471903    5.442000    1.302023   -0.000454    0.000000    0.000473
 !forc   10   11.117957    5.442000    1.300045    0.000091    0.000000    0.000987
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0153514191
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.235392071939D+03
  ! iteration_ionic =           23
 ---- iteration(total, ionic, elelctronic) =      542      23       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    542) =       0.50616137D-05
 TOTAL ENERGY FOR   542 -TH ITER=    -78.836686819070  edel =  -0.232759D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.571512977596 HA=    310.335771754286 XC=    -23.746888914891 LO=   -647.685371743080
 NL=     17.296217168043 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.836686819070
 ! edeltb =  -0.232759D+00 hr (=  -0.116380D-01 hr/atom ) ( iter =     542 )
 << CPU Time Consumption -- TOP  10 Subroutines (  542) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.74500 35.62     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.61890 29.59       4       2
   3  18         decide_correction_vector     0.48390 23.14       4       3
   4  17  evolve_WFs_in_subspace_sr(davids    0.26010 12.44       2       4
   5  21  evolve_WFs_in_subspace (modified    0.23270 11.13       4       5
   6  16           evolve_WFs_in_subspace     0.21070 10.08       2       6
   7  22                    m_CD_softpart     0.09040  4.32       1       7
   8  15                 m_ES_Vnonlocal_W     0.06680  3.19       8       8
   9  10                    betar_dot_WFs     0.05530  2.64       6       9
  10   8               m_XC_cal_potential     0.04450  2.13       2      10
 Total cputime of (  542 )-th iteration       2.09130 /   726.251 (sec.)
 ---- iteration(total, ionic, elelctronic) =      543      23       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    543) =       0.40369269D-05
 TOTAL ENERGY FOR   543 -TH ITER=    -78.595505693245  edel =   0.241181D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.770736996982 HA=    308.350603388070 XC=    -23.736005784868 LO=   -645.664643534173
 NL=     17.291731301767 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.595505693245
 ! edeltb =   0.241181D+00 hr (=   0.120591D-01 hr/atom ) ( iter =     543 )
 ---- iteration(total, ionic, elelctronic) =      544      23       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    544) =       0.23554847D-05
 TOTAL ENERGY FOR   544 -TH ITER=    -78.599876396584  edel =  -0.437070D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.775418278235 HA=    308.765911614571 XC=    -23.737342287022 LO=   -646.088972683477
 NL=     17.293036742133 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.599876396584
 ! edeltb =  -0.437070D-02 hr (=  -0.218535D-03 hr/atom ) ( iter =     544 )
 << CPU Time Consumption -- TOP  10 Subroutines (  544) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.72790 36.51     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.59250 29.72       4       2
   3  18         decide_correction_vector     0.48580 24.36       4       3
   4  21  evolve_WFs_in_subspace (modified    0.24140 12.11       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22660 11.36       2       5
   6  16           evolve_WFs_in_subspace     0.20790 10.43       2       6
   7  22                    m_CD_softpart     0.08370  4.20       1       7
   8  15                 m_ES_Vnonlocal_W     0.06740  3.38       8       8
   9   8               m_XC_cal_potential     0.04920  2.47       2       9
  10  19                    betar_dot_Psi     0.03040  1.52       4      10
 Total cputime of (  544 )-th iteration       1.99390 /   730.310 (sec.)
 ---- iteration(total, ionic, elelctronic) =      545      23       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.5429378D-06
 !cdelt delta_charge(    545) =       0.13272652D-05
 TOTAL ENERGY FOR   545 -TH ITER=    -78.602056032302  edel =  -0.217964D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.779202281871 HA=    309.115101168751 XC=    -23.738389553189 LO=   -646.443932635638
 NL=     17.293890766927 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602056032302
 ! edeltb =  -0.217964D-02 hr (=  -0.108982D-03 hr/atom ) ( iter =     545 )
 << CPU Time Consumption -- TOP  10 Subroutines (  545) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.51500 44.45     560       1
   2  16           evolve_WFs_in_subspace     0.20230 17.46       2       2
   3  12              energy_eigen_values     0.10220  8.82       2       3
   4  22                    m_CD_softpart     0.08370  7.22       1       4
   5  26                 Vnonlocal_W_RMMn     0.07580  6.54       6       5
   6   8               m_XC_cal_potential     0.04220  3.64       2       6
   7  10                    betar_dot_WFs     0.02940  2.54       4       7
   8  15                 m_ES_Vnonlocal_W     0.01540  1.33       2       8
   9   9            modified_gram_schmidt     0.00960  0.83       2       9
  10  23                    m_CD_hardpart     0.00350  0.30       1      10
 Total cputime of (  545 )-th iteration       1.15870 /   731.469 (sec.)
 ---- iteration(total, ionic, elelctronic) =      546      23       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.7322537D-06
 !cdelt delta_charge(    546) =       0.55395127D-06
 TOTAL ENERGY FOR   546 -TH ITER=    -78.603479144032  edel =  -0.142311D-02 : SOLVER = SUBMAT + RMM3
 KI=     29.785109168135 HA=    309.563811234663 XC=    -23.740363104705 LO=   -646.900126414134
 NL=     17.296018033033 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603479144032
 ! edeltb =  -0.142311D-02 hr (=  -0.711556D-04 hr/atom ) ( iter =     546 )
 ---- iteration(total, ionic, elelctronic) =      547      23       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.4930647D-06
 !cdelt delta_charge(    547) =       0.41365704D-06
 TOTAL ENERGY FOR   547 -TH ITER=    -78.603887854805  edel =  -0.408711D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.789281860064 HA=    309.874503668506 XC=    -23.742035266146 LO=   -647.216055554947
 NL=     17.298345498742 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603887854805
 ! edeltb =  -0.408711D-03 hr (=  -0.204355D-04 hr/atom ) ( iter =     547 )
 ---- iteration(total, ionic, elelctronic) =      548      23       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.2021025D-06
 !cdelt delta_charge(    548) =       0.17593689D-06
 TOTAL ENERGY FOR   548 -TH ITER=    -78.603891412208  edel =  -0.355740D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.789522088749 HA=    309.861060088497 XC=    -23.742150524332 LO=   -647.202877088022
 NL=     17.298482083923 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603891412208
 ! edeltb =  -0.355740D-05 hr (=  -0.177870D-06 hr/atom ) ( iter =     548 )
 ---- iteration(total, ionic, elelctronic) =      549      23       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.9044211D-07
 !cdelt delta_charge(    549) =       0.19898632D-06
 TOTAL ENERGY FOR   549 -TH ITER=    -78.603936106980  edel =  -0.446948D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.790874096168 HA=    309.940304553124 XC=    -23.742648684043 LO=   -647.283626686908
 NL=     17.299088675703 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603936106980
 ! edeltb =  -0.446948D-04 hr (=  -0.223474D-05 hr/atom ) ( iter =     549 )
 ---- iteration(total, ionic, elelctronic) =      550      23       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.6955563D-07
 !cdelt delta_charge(    550) =       0.11426827D-06
 TOTAL ENERGY FOR   550 -TH ITER=    -78.603963935887  edel =  -0.278289D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.792393531931 HA=    310.020140150236 XC=    -23.743144070473 LO=   -647.365110066425
 NL=     17.299684579869 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603963935887
 ! edeltb =  -0.278289D-04 hr (=  -0.139145D-05 hr/atom ) ( iter =     550 )
 ---- iteration(total, ionic, elelctronic) =      551      23      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.4612449D-07
 !cdelt delta_charge(    551) =       0.11977677D-06
 TOTAL ENERGY FOR   551 -TH ITER=    -78.603969411412  edel =  -0.547553D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.793772907727 HA=    310.046112659330 XC=    -23.743678290319 LO=   -647.392735161472
 NL=     17.300486534346 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603969411412
 ! edeltb =  -0.547553D-05 hr (=  -0.273776D-06 hr/atom ) ( iter =     551 )
 ---- iteration(total, ionic, elelctronic) =      552      23      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.2349977D-07
 !cdelt delta_charge(    552) =       0.11273502D-06
 TOTAL ENERGY FOR   552 -TH ITER=    -78.603970951915  edel =  -0.154050D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.794103087016 HA=    310.064087673945 XC=    -23.743780366077 LO=   -647.411021442876
 NL=     17.300568157101 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603970951915
 ! edeltb =  -0.154050D-05 hr (=  -0.770252D-07 hr/atom ) ( iter =     552 )
 ---- iteration(total, ionic, elelctronic) =      553      23      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.4229408D-07
 !cdelt delta_charge(    553) =       0.12304198D-06
 TOTAL ENERGY FOR   553 -TH ITER=    -78.603970756286  edel =   0.195629D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.794516200089 HA=    310.041883134909 XC=    -23.743967365476 LO=   -647.389367792135
 NL=     17.300893127352 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603970756286
 ! edeltb =   0.195629D-06 hr (=   0.978147D-08 hr/atom ) ( iter =     553 )
 ---- iteration(total, ionic, elelctronic) =      554      23      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.1230859D-07
 !cdelt delta_charge(    554) =       0.13818622D-06
 TOTAL ENERGY FOR   554 -TH ITER=    -78.603969469530  edel =   0.128676D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.794901719773 HA=    310.040889551356 XC=    -23.744099722189 LO=   -647.388833070196
 NL=     17.301100112751 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603969469530
 ! edeltb =   0.128676D-05 hr (=   0.643378D-07 hr/atom ) ( iter =     554 )
 ---- iteration(total, ionic, elelctronic) =      555      23      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.1100743D-07
 !cdelt delta_charge(    555) =       0.56428031D-07
 TOTAL ENERGY FOR   555 -TH ITER=    -78.603974826784  edel =  -0.535725D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.795202864846 HA=    310.060999528225 XC=    -23.744202656956 LO=   -647.409195830785
 NL=     17.301149328910 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603974826784
 ! edeltb =  -0.535725D-05 hr (=  -0.267863D-06 hr/atom ) ( iter =     555 )
 << CPU Time Consumption -- TOP  10 Subroutines (  555) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54130 45.13     560       1
   2  16           evolve_WFs_in_subspace     0.20920 17.44       2       2
   3  12              energy_eigen_values     0.10190  8.50       2       3
   4  22                    m_CD_softpart     0.08280  6.90       1       4
   5  26                 Vnonlocal_W_RMMn     0.07600  6.34       6       5
   6   8               m_XC_cal_potential     0.04480  3.74       2       6
   7  10                    betar_dot_WFs     0.02900  2.42       4       7
   8  15                 m_ES_Vnonlocal_W     0.01480  1.23       2       8
   9   9            modified_gram_schmidt     0.01080  0.90       2       9
  10  25                   m_CD_mix_pulay     0.00470  0.39       1      10
 Total cputime of (  555 )-th iteration       1.19930 /   743.207 (sec.)
 ---- iteration(total, ionic, elelctronic) =      556      23      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.2631696D-07
 !cdelt delta_charge(    556) =       0.18594318D-06
 TOTAL ENERGY FOR   556 -TH ITER=    -78.603969162057  edel =   0.566473D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.796034413568 HA=    310.100414731817 XC=    -23.744521319675 LO=   -647.449413020952
 NL=     17.301444094209 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603969162057
 ! edeltb =   0.566473D-05 hr (=   0.283236D-06 hr/atom ) ( iter =     556 )
 ---- iteration(total, ionic, elelctronic) =      557      23      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.1905147D-07
 !cdelt delta_charge(    557) =       0.38066189D-07
 TOTAL ENERGY FOR   557 -TH ITER=    -78.603976228500  edel =  -0.706644D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.795692015411 HA=    310.079768551790 XC=    -23.744392531774 LO=   -647.428398603799
 NL=     17.301282400898 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603976228500
 ! edeltb =  -0.706644D-05 hr (=  -0.353322D-06 hr/atom ) ( iter =     557 )
 ---- iteration(total, ionic, elelctronic) =      558      23      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.9127573D-08
 !cdelt delta_charge(    558) =       0.93395743D-07
 TOTAL ENERGY FOR   558 -TH ITER=    -78.603974818582  edel =   0.140992D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.795953327662 HA=    310.086389940614 XC=    -23.744500807125 LO=   -647.435362393705
 NL=     17.301473174996 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603974818582
 ! edeltb =   0.140992D-05 hr (=   0.704959D-07 hr/atom ) ( iter =     558 )
 ---- iteration(total, ionic, elelctronic) =      559      23      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.6684276D-08
 !cdelt delta_charge(    559) =       0.21126335D-07
 TOTAL ENERGY FOR   559 -TH ITER=    -78.603976532443  edel =  -0.171386D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.795992230832 HA=    310.094356285372 XC=    -23.744506094816 LO=   -647.443359489271
 NL=     17.301468596464 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603976532443
 ! edeltb =  -0.171386D-05 hr (=  -0.856931D-07 hr/atom ) ( iter =     559 )
 ---- iteration(total, ionic, elelctronic) =      560      23      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.5181987D-08
 !cdelt delta_charge(    560) =       0.58973777D-07
 TOTAL ENERGY FOR   560 -TH ITER=    -78.603975812156  edel =   0.720287D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.796158931515 HA=    310.098805888312 XC=    -23.744575564160 LO=   -647.448010136924
 NL=     17.301573130124 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603975812156
 ! edeltb =   0.720287D-06 hr (=   0.360144D-07 hr/atom ) ( iter =     560 )
 ---- iteration(total, ionic, elelctronic) =      561      23      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.2680894D-08
 !cdelt delta_charge(    561) =       0.32868256D-07
 TOTAL ENERGY FOR   561 -TH ITER=    -78.603976354730  edel =  -0.542574D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.796164921724 HA=    310.097338291990 XC=    -23.744578277953 LO=   -647.446534677044
 NL=     17.301561447578 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603976354730
 ! edeltb =  -0.542574D-06 hr (=  -0.271287D-07 hr/atom ) ( iter =     561 )
 ---- iteration(total, ionic, elelctronic) =      562      23      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.2635108D-08
 !cdelt delta_charge(    562) =       0.20861574D-07
 TOTAL ENERGY FOR   562 -TH ITER=    -78.603976595169  edel =  -0.240440D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.796116133499 HA=    310.091869414065 XC=    -23.744558346636 LO=   -647.440993408982
 NL=     17.301517673909 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603976595169
 ! edeltb =  -0.240440D-06 hr (=  -0.120220D-07 hr/atom ) ( iter =     562 )
 ---- iteration(total, ionic, elelctronic) =      563      23      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.1444417D-08
 !cdelt delta_charge(    563) =       0.15363398D-07
 TOTAL ENERGY FOR   563 -TH ITER=    -78.603976635517  edel =  -0.403476D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.796134998530 HA=    310.091763112124 XC=    -23.744566322631 LO=   -647.440908504844
 NL=     17.301528142328 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603976635517
 ! edeltb =  -0.403476D-07 hr (=  -0.201738D-08 hr/atom ) ( iter =     563 )
 << CPU Time Consumption -- TOP  10 Subroutines (  563) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.55280 43.74     560       1
   2  16           evolve_WFs_in_subspace     0.20590 16.29       2       2
   3  12              energy_eigen_values     0.10790  8.54       2       3
   4  26                 Vnonlocal_W_RMMn     0.08490  6.72       6       4
   5  22                    m_CD_softpart     0.08440  6.68       1       5
   6   8               m_XC_cal_potential     0.04380  3.47       2       6
   7  10                    betar_dot_WFs     0.03660  2.90       4       7
   8  15                 m_ES_Vnonlocal_W     0.01550  1.23       2       8
   9   9            modified_gram_schmidt     0.01180  0.93       2       9
  10  25                   m_CD_mix_pulay     0.00850  0.67       1      10
 Total cputime of (  563 )-th iteration       1.26370 /   752.763 (sec.)
 ---- iteration(total, ionic, elelctronic) =      564      23      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.1244574D-08
 !cdelt delta_charge(    564) =       0.48475161D-08
 TOTAL ENERGY FOR   564 -TH ITER=    -78.603976687197  edel =  -0.516800D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.796143534899 HA=    310.092660769165 XC=    -23.744569002221 LO=   -647.441817103394
 NL=     17.301533175378 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603976687197
 ! edeltb =  -0.516800D-07 hr (=  -0.258400D-08 hr/atom ) ( iter =     564 )
 << CPU Time Consumption -- TOP  10 Subroutines (  564) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52580 44.41     560       1
   2  16           evolve_WFs_in_subspace     0.20760 17.53       2       2
   3  12              energy_eigen_values     0.10090  8.52       2       3
   4  22                    m_CD_softpart     0.08270  6.98       1       4
   5  26                 Vnonlocal_W_RMMn     0.07340  6.20       6       5
   6   8               m_XC_cal_potential     0.04330  3.66       2       6
   7  10                    betar_dot_WFs     0.02950  2.49       4       7
   8  15                 m_ES_Vnonlocal_W     0.01550  1.31       2       8
   9   9            modified_gram_schmidt     0.00950  0.80       2       9
  10  25                   m_CD_mix_pulay     0.00780  0.66       1      10
 Total cputime of (  564 )-th iteration       1.18400 /   753.947 (sec.)
 ---- iteration(total, ionic, elelctronic) =      565      23      24 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     24 -th iter (electronic)) =       0.1053547D-08
 !cdelt delta_charge(    565) =       0.14085470D-07
 TOTAL ENERGY FOR   565 -TH ITER=    -78.603976653256  edel =   0.339414D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.796160282790 HA=    310.093170497067 XC=    -23.744575330490 LO=   -647.442346863235
 NL=     17.301542821637 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603976653256
 ! edeltb =   0.339414D-07 hr (=   0.169707D-08 hr/atom ) ( iter =     565 )
 ---- iteration(total, ionic, elelctronic) =      566      23      25 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     25 -th iter (electronic)) =       0.9162999D-09
 !cdelt delta_charge(    566) =       0.22187106D-08
 TOTAL ENERGY FOR   566 -TH ITER=    -78.603976679393  edel =  -0.261371D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.796150913630 HA=    310.092458138755 XC=    -23.744571866505 LO=   -647.441620003336
 NL=     17.301534199088 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603976679393
 ! edeltb =  -0.261371D-07 hr (=  -0.130685D-08 hr/atom ) ( iter =     566 )
 ---- iteration(total, ionic, elelctronic) =      567      23      26 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     26 -th iter (electronic)) =       0.8128400D-09
 !cdelt delta_charge(    567) =       0.74547530D-08
 TOTAL ENERGY FOR   567 -TH ITER=    -78.603976691650  edel =  -0.122578D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.796153994675 HA=    310.092433732541 XC=    -23.744573007518 LO=   -647.441596004481
 NL=     17.301532654155 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603976691650
 ! edeltb =  -0.122578D-07 hr (=  -0.612891D-09 hr/atom ) ( iter =     567 )
 << CPU Time Consumption -- TOP  10 Subroutines (  567) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.54640 44.82     560       1
   2  16           evolve_WFs_in_subspace     0.21520 17.65       2       2
   3  12              energy_eigen_values     0.11400  9.35       2       3
   4  22                    m_CD_softpart     0.08480  6.96       1       4
   5  26                 Vnonlocal_W_RMMn     0.08120  6.66       6       5
   6   8               m_XC_cal_potential     0.04350  3.57       2       6
   7  10                    betar_dot_WFs     0.03050  2.50       4       7
   8  15                 m_ES_Vnonlocal_W     0.01500  1.23       2       8
   9   9            modified_gram_schmidt     0.00930  0.76       2       9
  10  25                   m_CD_mix_pulay     0.00860  0.71       1      10
 Total cputime of (  567 )-th iteration       1.21920 /   757.546 (sec.)
 ---- iteration(total, ionic, elelctronic) =      568      23      27 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     27 -th iter (electronic)) =       0.6985856D-09
 !cdelt delta_charge(    568) =       0.45105581D-08
 TOTAL ENERGY FOR   568 -TH ITER=    -78.603976691946  edel =  -0.295913D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.796153724061 HA=    310.092530088594 XC=    -23.744572559867 LO=   -647.441693170654
 NL=     17.301533286944 EW=    235.392071938976 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603976691946
 ! edeltb =  -0.295913D-09 hr (=  -0.147956D-10 hr/atom ) ( iter =     568 )
 edeltb =  -0.2959D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.156757917712D-02
 !D forcmx =   0.156757917712D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    23     568 )
 !forc    1    4.561521    5.442000   12.006997   -0.001231    0.000000   -0.000584
 !forc    2    8.673655    5.442000   10.584866    0.000116    0.000000    0.000381
 !forc    3    3.973285    1.814000    9.289850    0.000058    0.000000    0.000680
 !forc    4   10.726554    1.814000    9.103787   -0.000082    0.000000   -0.000710
 !forc    5    0.137944    1.814000    6.875430   -0.000657    0.000000    0.000037
 !forc    6    7.175125    1.814000    6.155304   -0.000155    0.000000    0.001560
 !forc    7    0.050457    5.442000    4.216105   -0.000860    0.000000   -0.001310
 !forc    8    7.306971    5.442000    3.587437   -0.000351    0.000000   -0.000752
 !forc    9    3.468252    5.442000    1.303935   -0.000320    0.000000   -0.000110
 !forc   10   11.121835    5.442000    1.302911    0.000045    0.000000    0.000699
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0101610795
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.235260136837D+03
  ! iteration_ionic =           24
 << CPU Time Consumption -- TOP  10 Subroutines (  568) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53140 42.03     560       1
   2  16           evolve_WFs_in_subspace     0.21440 16.96       2       2
   3  12              energy_eigen_values     0.10430  8.25       2       3
   4  22                    m_CD_softpart     0.08520  6.74       1       4
   5  26                 Vnonlocal_W_RMMn     0.07540  5.96       6       5
   6   8               m_XC_cal_potential     0.04720  3.73       2       6
   7  27         m_Force_term_drv_of_flmt     0.04660  3.69       1       7
   8  10                    betar_dot_WFs     0.03170  2.51       4       8
   9  15                 m_ES_Vnonlocal_W     0.01520  1.20       2       9
  10  25                   m_CD_mix_pulay     0.01020  0.81       1      10
 Total cputime of (  568 )-th iteration       1.26440 /   758.811 (sec.)
 ---- iteration(total, ionic, elelctronic) =      569      24       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    569) =       0.33345404D-05
 TOTAL ENERGY FOR   569 -TH ITER=    -78.735593840174  edel =  -0.131617D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.665810759805 HA=    310.091566588831 XC=    -23.744456047738 LO=   -647.305277014361
 NL=     17.296625036777 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.735593840174
 ! edeltb =  -0.131617D+00 hr (=  -0.658086D-02 hr/atom ) ( iter =     569 )
 << CPU Time Consumption -- TOP  10 Subroutines (  569) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.72400 35.89     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.61480 30.48       4       2
   3  18         decide_correction_vector     0.47010 23.30       4       3
   4  17  evolve_WFs_in_subspace_sr(davids    0.23550 11.67       2       4
   5  21  evolve_WFs_in_subspace (modified    0.23030 11.42       4       5
   6  16           evolve_WFs_in_subspace     0.20700 10.26       2       6
   7  22                    m_CD_softpart     0.08890  4.41       1       7
   8  15                 m_ES_Vnonlocal_W     0.06220  3.08       8       8
   9   8               m_XC_cal_potential     0.04450  2.21       2       9
  10  10                    betar_dot_WFs     0.04270  2.12       6      10
 Total cputime of (  569 )-th iteration       2.01730 /   760.828 (sec.)
 ---- iteration(total, ionic, elelctronic) =      570      24       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    570) =       0.25512243D-05
 TOTAL ENERGY FOR   570 -TH ITER=    -78.600942576553  edel =   0.134651D+00 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.776661267401 HA=    308.951793089336 XC=    -23.737812644741 LO=   -646.146249795919
 NL=     17.294528670859 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.600942576553
 ! edeltb =   0.134651D+00 hr (=   0.673256D-02 hr/atom ) ( iter =     570 )
 << CPU Time Consumption -- TOP  10 Subroutines (  570) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.70520 36.15     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.57910 29.68       4       2
   3  18         decide_correction_vector     0.47270 24.23       4       3
   4  21  evolve_WFs_in_subspace (modified    0.22990 11.78       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.22220 11.39       2       5
   6  16           evolve_WFs_in_subspace     0.20550 10.53       2       6
   7  22                    m_CD_softpart     0.09070  4.65       1       7
   8  15                 m_ES_Vnonlocal_W     0.06390  3.28       8       8
   9   8               m_XC_cal_potential     0.04440  2.28       2       9
  10  10                    betar_dot_WFs     0.03050  1.56       4      10
 Total cputime of (  570 )-th iteration       1.95090 /   762.779 (sec.)
 ---- iteration(total, ionic, elelctronic) =      571      24       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    571) =       0.15120151D-05
 TOTAL ENERGY FOR   571 -TH ITER=    -78.602598320854  edel =  -0.165574D-02 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.779751823073 HA=    309.205723152419 XC=    -23.738668658672 LO=   -646.404811619257
 NL=     17.295270145071 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.602598320854
 ! edeltb =  -0.165574D-02 hr (=  -0.827872D-04 hr/atom ) ( iter =     571 )
 ---- iteration(total, ionic, elelctronic) =      572      24       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.2122637D-06
 !cdelt delta_charge(    572) =       0.86378975D-06
 TOTAL ENERGY FOR   572 -TH ITER=    -78.603375958211  edel =  -0.777637D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.782315227369 HA=    309.411344403783 XC=    -23.739405850604 LO=   -646.613742581011
 NL=     17.295976005739 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603375958211
 ! edeltb =  -0.777637D-03 hr (=  -0.388819D-04 hr/atom ) ( iter =     572 )
 << CPU Time Consumption -- TOP  10 Subroutines (  572) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52150 44.49     560       1
   2  16           evolve_WFs_in_subspace     0.20610 17.58       2       2
   3  12              energy_eigen_values     0.10220  8.72       2       3
   4  22                    m_CD_softpart     0.08640  7.37       1       4
   5  26                 Vnonlocal_W_RMMn     0.07720  6.59       6       5
   6   8               m_XC_cal_potential     0.04220  3.60       2       6
   7  10                    betar_dot_WFs     0.02880  2.46       4       7
   8  15                 m_ES_Vnonlocal_W     0.01730  1.48       2       8
   9   9            modified_gram_schmidt     0.00950  0.81       2       9
  10  23                    m_CD_hardpart     0.00340  0.29       1      10
 Total cputime of (  572 )-th iteration       1.17230 /   765.935 (sec.)
 ---- iteration(total, ionic, elelctronic) =      573      24       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.2763917D-06
 !cdelt delta_charge(    573) =       0.33880793D-06
 TOTAL ENERGY FOR   573 -TH ITER=    -78.603855738405  edel =  -0.479780D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.785822767650 HA=    309.667330986535 XC=    -23.740573225700 LO=   -646.873837925091
 NL=     17.297264821688 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603855738405
 ! edeltb =  -0.479780D-03 hr (=  -0.239890D-04 hr/atom ) ( iter =     573 )
 ---- iteration(total, ionic, elelctronic) =      574      24       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.1718224D-06
 !cdelt delta_charge(    574) =       0.24104034D-06
 TOTAL ENERGY FOR   574 -TH ITER=    -78.603978053060  edel =  -0.122315D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.788087818332 HA=    309.824592920760 XC=    -23.741478490170 LO=   -647.033820227914
 NL=     17.298503089422 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603978053060
 ! edeltb =  -0.122315D-03 hr (=  -0.611573D-05 hr/atom ) ( iter =     574 )
 ---- iteration(total, ionic, elelctronic) =      575      24       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.6554370D-07
 !cdelt delta_charge(    575) =       0.10846043D-06
 TOTAL ENERGY FOR   575 -TH ITER=    -78.603981335184  edel =  -0.328212D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.788287753673 HA=    309.824146341097 XC=    -23.741584684179 LO=   -647.033584558680
 NL=     17.298616976393 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603981335184
 ! edeltb =  -0.328212D-05 hr (=  -0.164106D-06 hr/atom ) ( iter =     575 )
 ---- iteration(total, ionic, elelctronic) =      576      24       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.3147810D-07
 !cdelt delta_charge(    576) =       0.12563502D-06
 TOTAL ENERGY FOR   576 -TH ITER=    -78.603997201632  edel =  -0.158664D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.789082205044 HA=    309.870831262223 XC=    -23.741875740084 LO=   -647.081181869229
 NL=     17.299010103902 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603997201632
 ! edeltb =  -0.158664D-04 hr (=  -0.793322D-06 hr/atom ) ( iter =     576 )
 ---- iteration(total, ionic, elelctronic) =      577      24       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.2438061D-07
 !cdelt delta_charge(    577) =       0.64344323D-07
 TOTAL ENERGY FOR   577 -TH ITER=    -78.604007551861  edel =  -0.103502D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.789990470462 HA=    309.918034788804 XC=    -23.742174585428 LO=   -647.129350775239
 NL=     17.299355713028 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604007551861
 ! edeltb =  -0.103502D-04 hr (=  -0.517511D-06 hr/atom ) ( iter =     577 )
 ---- iteration(total, ionic, elelctronic) =      578      24      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.1590258D-07
 !cdelt delta_charge(    578) =       0.63803289D-07
 TOTAL ENERGY FOR   578 -TH ITER=    -78.604009741845  edel =  -0.218998D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.790776719287 HA=    309.936718619960 XC=    -23.742478070263 LO=   -647.148976620388
 NL=     17.299812773047 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604009741845
 ! edeltb =  -0.218998D-05 hr (=  -0.109499D-06 hr/atom ) ( iter =     578 )
 ---- iteration(total, ionic, elelctronic) =      579      24      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.8985086D-08
 !cdelt delta_charge(    579) =       0.62778860D-07
 TOTAL ENERGY FOR   579 -TH ITER=    -78.604010259783  edel =  -0.517938D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.791026129055 HA=    309.950164686985 XC=    -23.742560007898 LO=   -647.162669081664
 NL=     17.299891177227 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604010259783
 ! edeltb =  -0.517938D-06 hr (=  -0.258969D-07 hr/atom ) ( iter =     579 )
 ---- iteration(total, ionic, elelctronic) =      580      24      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.1476345D-07
 !cdelt delta_charge(    580) =       0.65051161D-07
 TOTAL ENERGY FOR   580 -TH ITER=    -78.604010557077  edel =  -0.297294D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.791268976648 HA=    309.936499582540 XC=    -23.742676613587 LO=   -647.149344086896
 NL=     17.300104747705 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604010557077
 ! edeltb =  -0.297294D-06 hr (=  -0.148647D-07 hr/atom ) ( iter =     580 )
 << CPU Time Consumption -- TOP  10 Subroutines (  580) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.57230 44.59     560       1
   2  16           evolve_WFs_in_subspace     0.20250 15.78       2       2
   3  12              energy_eigen_values     0.11280  8.79       2       3
   4  22                    m_CD_softpart     0.09880  7.70       1       4
   5  26                 Vnonlocal_W_RMMn     0.08790  6.85       6       5
   6   8               m_XC_cal_potential     0.04830  3.76       2       6
   7  10                    betar_dot_WFs     0.03520  2.74       4       7
   8  15                 m_ES_Vnonlocal_W     0.01620  1.26       2       8
   9   9            modified_gram_schmidt     0.01190  0.93       2       9
  10  25                   m_CD_mix_pulay     0.00580  0.45       1      10
 Total cputime of (  580 )-th iteration       1.28360 /   775.466 (sec.)
 ---- iteration(total, ionic, elelctronic) =      581      24      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.4322501D-08
 !cdelt delta_charge(    581) =       0.66434889D-07
 TOTAL ENERGY FOR   581 -TH ITER=    -78.604010461337  edel =   0.957400D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.791415454259 HA=    309.937053411950 XC=    -23.742720666910 LO=   -647.150059447422
 NL=     17.300163950272 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604010461337
 ! edeltb =   0.957400D-07 hr (=   0.478700D-08 hr/atom ) ( iter =     581 )
 << CPU Time Consumption -- TOP  10 Subroutines (  581) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.52200 44.35     560       1
   2  16           evolve_WFs_in_subspace     0.20820 17.69       2       2
   3  12              energy_eigen_values     0.09930  8.44       2       3
   4  22                    m_CD_softpart     0.08450  7.18       1       4
   5  26                 Vnonlocal_W_RMMn     0.07510  6.38       6       5
   6   8               m_XC_cal_potential     0.04090  3.47       2       6
   7  10                    betar_dot_WFs     0.02970  2.52       4       7
   8  15                 m_ES_Vnonlocal_W     0.02110  1.79       2       8
   9   9            modified_gram_schmidt     0.01000  0.85       2       9
  10  25                   m_CD_mix_pulay     0.00450  0.38       1      10
 Total cputime of (  581 )-th iteration       1.17710 /   776.643 (sec.)
 ---- iteration(total, ionic, elelctronic) =      582      24      14 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     14 -th iter (electronic)) =       0.3866368D-08
 !cdelt delta_charge(    582) =       0.30400288D-07
 TOTAL ENERGY FOR   582 -TH ITER=    -78.604011689119  edel =  -0.122778D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.791564739625 HA=    309.944745923860 XC=    -23.742771467027 LO=   -647.157883173866
 NL=     17.300195451776 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604011689119
 ! edeltb =  -0.122778D-05 hr (=  -0.613891D-07 hr/atom ) ( iter =     582 )
 ---- iteration(total, ionic, elelctronic) =      583      24      15 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     15 -th iter (electronic)) =       0.7813645D-08
 !cdelt delta_charge(    583) =       0.86399043D-07
 TOTAL ENERGY FOR   583 -TH ITER=    -78.604010693303  edel =   0.995817D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.791961217150 HA=    309.959308893777 XC=    -23.742919827732 LO=   -647.172831975052
 NL=     17.300334162042 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604010693303
 ! edeltb =   0.995817D-06 hr (=   0.497908D-07 hr/atom ) ( iter =     583 )
 ---- iteration(total, ionic, elelctronic) =      584      24      16 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     16 -th iter (electronic)) =       0.5467087D-08
 !cdelt delta_charge(    584) =       0.25963014D-07
 TOTAL ENERGY FOR   584 -TH ITER=    -78.604012188573  edel =  -0.149527D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.791893977233 HA=    309.954731028972 XC=    -23.742897557283 LO=   -647.168189900646
 NL=     17.300313426639 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604012188573
 ! edeltb =  -0.149527D-05 hr (=  -0.747635D-07 hr/atom ) ( iter =     584 )
 ---- iteration(total, ionic, elelctronic) =      585      24      17 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     17 -th iter (electronic)) =       0.2851796D-08
 !cdelt delta_charge(    585) =       0.50547294D-07
 TOTAL ENERGY FOR   585 -TH ITER=    -78.604011856455  edel =   0.332118D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.792074385383 HA=    309.963065716476 XC=    -23.742968913659 LO=   -647.176753668993
 NL=     17.300433787825 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604011856455
 ! edeltb =   0.332118D-06 hr (=   0.166059D-07 hr/atom ) ( iter =     585 )
 ---- iteration(total, ionic, elelctronic) =      586      24      18 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     18 -th iter (electronic)) =       0.2858087D-08
 !cdelt delta_charge(    586) =       0.16538978D-07
 TOTAL ENERGY FOR   586 -TH ITER=    -78.604012282642  edel =  -0.426186D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.792087627775 HA=    309.965818152232 XC=    -23.742967981737 LO=   -647.179510551674
 NL=     17.300423634251 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604012282642
 ! edeltb =  -0.426186D-06 hr (=  -0.213093D-07 hr/atom ) ( iter =     586 )
 ---- iteration(total, ionic, elelctronic) =      587      24      19 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     19 -th iter (electronic)) =       0.1590820D-08
 !cdelt delta_charge(    587) =       0.26137449D-07
 TOTAL ENERGY FOR   587 -TH ITER=    -78.604012199510  edel =   0.831316D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.792118224293 HA=    309.965610789229 XC=    -23.742984052249 LO=   -647.179338350226
 NL=     17.300444352931 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604012199510
 ! edeltb =   0.831316D-07 hr (=   0.415658D-08 hr/atom ) ( iter =     587 )
 ---- iteration(total, ionic, elelctronic) =      588      24      20 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     20 -th iter (electronic)) =       0.1029991D-08
 !cdelt delta_charge(    588) =       0.12310151D-07
 TOTAL ENERGY FOR   588 -TH ITER=    -78.604012319658  edel =  -0.120149D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.792122595600 HA=    309.965142479367 XC=    -23.742985683479 LO=   -647.178869290321
 NL=     17.300440742663 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604012319658
 ! edeltb =  -0.120149D-06 hr (=  -0.600743D-08 hr/atom ) ( iter =     588 )
 ---- iteration(total, ionic, elelctronic) =      589      24      21 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     21 -th iter (electronic)) =       0.9755908D-09
 !cdelt delta_charge(    589) =       0.93741901D-08
 TOTAL ENERGY FOR   589 -TH ITER=    -78.604012360289  edel =  -0.406308D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.792106952200 HA=    309.962618471062 XC=    -23.742979985246 LO=   -647.176320615076
 NL=     17.300425980259 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604012360289
 ! edeltb =  -0.406308D-07 hr (=  -0.203154D-08 hr/atom ) ( iter =     589 )
 ---- iteration(total, ionic, elelctronic) =      590      24      22 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     22 -th iter (electronic)) =       0.6764828D-09
 !cdelt delta_charge(    590) =       0.51297069D-08
 TOTAL ENERGY FOR   590 -TH ITER=    -78.604012375779  edel =  -0.154893D-07 : SOLVER = SUBMAT + RMM3
 KI=     29.792112749968 HA=    309.962819511216 XC=    -23.742982290022 LO=   -647.176528899725
 NL=     17.300429716271 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604012375779
 ! edeltb =  -0.154893D-07 hr (=  -0.774467D-09 hr/atom ) ( iter =     590 )
 ---- iteration(total, ionic, elelctronic) =      591      24      23 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     23 -th iter (electronic)) =       0.6123503D-09
 !cdelt delta_charge(    591) =       0.34203625D-08
 TOTAL ENERGY FOR   591 -TH ITER=    -78.604012375014  edel =   0.764331D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.792109366512 HA=    309.962726952070 XC=    -23.742980820925 LO=   -647.176436475858
 NL=     17.300431766674 EW=    235.260136836512 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604012375014
 ! edeltb =   0.764331D-09 hr (=   0.382165D-10 hr/atom ) ( iter =     591 )
 edeltb =   0.7643D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.123193819123D-02
 !D forcmx =   0.123193819123D-02
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    24     591 )
 !forc    1    4.552940    5.442000   12.008565   -0.000876    0.000000   -0.000453
 !forc    2    8.668904    5.442000   10.587481    0.000183    0.000000    0.000249
 !forc    3    3.969488    1.814000    9.293739   -0.000133    0.000000    0.000655
 !forc    4   10.723880    1.814000    9.101961   -0.000473    0.000000   -0.000533
 !forc    5    0.138114    1.814000    6.877825   -0.000865    0.000000   -0.000167
 !forc    6    7.165310    1.814000    6.157933    0.000398    0.000000    0.000949
 !forc    7    0.049915    5.442000    4.216987   -0.000787    0.000000   -0.000948
 !forc    8    7.305610    5.442000    3.583523   -0.000505    0.000000   -0.000069
 !forc    9    3.465366    5.442000    1.305228   -0.000211    0.000000   -0.000619
 !forc   10   11.124069    5.442000    1.305736   -0.000090    0.000000    0.000223
 F_ENF      = ./nfefn.data , newly opened  
max. optimal force obtained from the BFGS update :         0.0067649148
  alf =     2.166667 aamin =    13.000000
 ! kg =     43063
  newldg =    14311
  Ewald sum =        0.235185096797D+03
  ! iteration_ionic =           25
 << CPU Time Consumption -- TOP  10 Subroutines (  591) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53000 42.76     560       1
   2  16           evolve_WFs_in_subspace     0.21320 17.20       2       2
   3  12              energy_eigen_values     0.10460  8.44       2       3
   4  22                    m_CD_softpart     0.08570  6.91       1       4
   5  26                 Vnonlocal_W_RMMn     0.07380  5.95       6       5
   6  27         m_Force_term_drv_of_flmt     0.04800  3.87       1       6
   7   8               m_XC_cal_potential     0.04440  3.58       2       7
   8  10                    betar_dot_WFs     0.02930  2.36       4       8
   9  15                 m_ES_Vnonlocal_W     0.01540  1.24       2       9
  10   9            modified_gram_schmidt     0.00930  0.75       2      10
 Total cputime of (  591 )-th iteration       1.23940 /   788.495 (sec.)
 ---- iteration(total, ionic, elelctronic) =      592      25       1 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    592) =       0.24383478D-05
 TOTAL ENERGY FOR   592 -TH ITER=    -78.678922036194  edel =  -0.749097D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.717990478750 HA=    309.950470872164 XC=    -23.743065925712 LO=   -647.087811855146
 NL=     17.298397596572 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.678922036194
 ! edeltb =  -0.749097D-01 hr (=  -0.374548D-02 hr/atom ) ( iter =     592 )
 << CPU Time Consumption -- TOP  10 Subroutines (  592) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.72360 36.62     752       1
   2  20    prepare_Hloc_phi (mddavidson)     0.58130 29.42       4       2
   3  18         decide_correction_vector     0.47510 24.04       4       3
   4  21  evolve_WFs_in_subspace (modified    0.22910 11.59       4       4
   5  17  evolve_WFs_in_subspace_sr(davids    0.21930 11.10       2       5
   6  16           evolve_WFs_in_subspace     0.20200 10.22       2       6
   7  22                    m_CD_softpart     0.09490  4.80       1       7
   8  15                 m_ES_Vnonlocal_W     0.06340  3.21       8       8
   9   8               m_XC_cal_potential     0.04870  2.46       2       9
  10  10                    betar_dot_WFs     0.04200  2.13       6      10
 Total cputime of (  592 )-th iteration       1.97590 /   790.471 (sec.)
 ---- iteration(total, ionic, elelctronic) =      593      25       2 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    593) =       0.16640948D-05
 TOTAL ENERGY FOR   593 -TH ITER=    -78.603025991527  edel =   0.758960D-01 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.781655004883 HA=    309.300245672779 XC=    -23.739323754037 LO=   -646.426833889846
 NL=     17.296134177515 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603025991527
 ! edeltb =   0.758960D-01 hr (=   0.379480D-02 hr/atom ) ( iter =     593 )
 ---- iteration(total, ionic, elelctronic) =      594      25       3 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 !cdelt delta_charge(    594) =       0.10519910D-05
 TOTAL ENERGY FOR   594 -TH ITER=    -78.603558769289  edel =  -0.532778D-03 : SOLVER = SUBMAT + MDDAVIDSON
 KI=     29.783381941281 HA=    309.448104207366 XC=    -23.739794569258 LO=   -646.577130058979
 NL=     17.296782913123 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603558769289
 ! edeltb =  -0.532778D-03 hr (=  -0.266389D-04 hr/atom ) ( iter =     594 )
 ---- iteration(total, ionic, elelctronic) =      595      25       4 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      4 -th iter (electronic)) =       0.9032799D-07
 !cdelt delta_charge(    595) =       0.61510604D-06
 TOTAL ENERGY FOR   595 -TH ITER=    -78.603822242737  edel =  -0.263473D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.784807575512 HA=    309.570112326084 XC=    -23.740219065073 LO=   -646.700841163504
 NL=     17.297221287066 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603822242737
 ! edeltb =  -0.263473D-03 hr (=  -0.131737D-04 hr/atom ) ( iter =     595 )
 << CPU Time Consumption -- TOP  10 Subroutines (  595) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.51180 43.72     560       1
   2  16           evolve_WFs_in_subspace     0.20210 17.26       2       2
   3  12              energy_eigen_values     0.09870  8.43       2       3
   4  22                    m_CD_softpart     0.08690  7.42       1       4
   5  26                 Vnonlocal_W_RMMn     0.07640  6.53       6       5
   6   8               m_XC_cal_potential     0.04280  3.66       2       6
   7  10                    betar_dot_WFs     0.03050  2.61       4       7
   8  15                 m_ES_Vnonlocal_W     0.01570  1.34       2       8
   9   9            modified_gram_schmidt     0.01000  0.85       2       9
  10  23                    m_CD_hardpart     0.00320  0.27       1      10
 Total cputime of (  595 )-th iteration       1.17070 /   795.517 (sec.)
 ---- iteration(total, ionic, elelctronic) =      596      25       5 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      5 -th iter (electronic)) =       0.1184784D-06
 !cdelt delta_charge(    596) =       0.19911033D-06
 TOTAL ENERGY FOR   596 -TH ITER=    -78.603989174664  edel =  -0.166932D-03 : SOLVER = SUBMAT + RMM3
 KI=     29.786688356599 HA=    309.724621288105 XC=    -23.740854800900 LO=   -646.857464554673
 NL=     17.297923739029 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.603989174664
 ! edeltb =  -0.166932D-03 hr (=  -0.834660D-05 hr/atom ) ( iter =     596 )
 ---- iteration(total, ionic, elelctronic) =      597      25       6 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      6 -th iter (electronic)) =       0.6182015D-07
 !cdelt delta_charge(    597) =       0.14624419D-06
 TOTAL ENERGY FOR   597 -TH ITER=    -78.604024854197  edel =  -0.356795D-04 : SOLVER = SUBMAT + RMM3
 KI=     29.787808070274 HA=    309.801027992001 XC=    -23.741308426415 LO=   -646.935171334013
 NL=     17.298522046778 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604024854197
 ! edeltb =  -0.356795D-04 hr (=  -0.178398D-05 hr/atom ) ( iter =     597 )
 ---- iteration(total, ionic, elelctronic) =      598      25       7 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      7 -th iter (electronic)) =       0.2217129D-07
 !cdelt delta_charge(    598) =       0.69780910D-07
 TOTAL ENERGY FOR   598 -TH ITER=    -78.604026760749  edel =  -0.190655D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.787997002303 HA=    309.804677112711 XC=    -23.741406844221 LO=   -646.939058904205
 NL=     17.298668075485 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604026760749
 ! edeltb =  -0.190655D-05 hr (=  -0.953276D-07 hr/atom ) ( iter =     598 )
 << CPU Time Consumption -- TOP  10 Subroutines (  598) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53350 43.67     560       1
   2  16           evolve_WFs_in_subspace     0.20590 16.85       2       2
   3  12              energy_eigen_values     0.09940  8.14       2       3
   4  22                    m_CD_softpart     0.08380  6.86       1       4
   5  26                 Vnonlocal_W_RMMn     0.08020  6.56       6       5
   6   8               m_XC_cal_potential     0.04340  3.55       2       6
   7  10                    betar_dot_WFs     0.03110  2.55       4       7
   8  15                 m_ES_Vnonlocal_W     0.01480  1.21       2       8
   9   9            modified_gram_schmidt     0.01000  0.82       2       9
  10  23                    m_CD_hardpart     0.00340  0.28       1      10
 Total cputime of (  598 )-th iteration       1.22180 /   799.108 (sec.)
 ---- iteration(total, ionic, elelctronic) =      599      25       8 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      8 -th iter (electronic)) =       0.1150584D-07
 !cdelt delta_charge(    599) =       0.77068510D-07
 TOTAL ENERGY FOR   599 -TH ITER=    -78.604032621285  edel =  -0.586054D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.788457736893 HA=    309.832571144252 XC=    -23.741576916718 LO=   -646.967483964825
 NL=     17.298902581934 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604032621285
 ! edeltb =  -0.586054D-05 hr (=  -0.293027D-06 hr/atom ) ( iter =     599 )
 ---- iteration(total, ionic, elelctronic) =      600      25       9 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (      9 -th iter (electronic)) =       0.8387634D-08
 !cdelt delta_charge(    600) =       0.37749402D-07
 TOTAL ENERGY FOR   600 -TH ITER=    -78.604036313668  edel =  -0.369238D-05 : SOLVER = SUBMAT + RMM3
 KI=     29.788959310160 HA=    309.858909333138 XC=    -23.741744249116 LO=   -646.994349677940
 NL=     17.299092172912 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604036313668
 ! edeltb =  -0.369238D-05 hr (=  -0.184619D-06 hr/atom ) ( iter =     600 )
 ---- iteration(total, ionic, elelctronic) =      601      25      10 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     10 -th iter (electronic)) =       0.5476217D-08
 !cdelt delta_charge(    601) =       0.31790248D-07
 TOTAL ENERGY FOR   601 -TH ITER=    -78.604037291382  edel =  -0.977714D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.789416393672 HA=    309.871075336950 XC=    -23.741918602525 LO=   -647.007068726445
 NL=     17.299361509788 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604037291382
 ! edeltb =  -0.977714D-06 hr (=  -0.488857D-07 hr/atom ) ( iter =     601 )
 ---- iteration(total, ionic, elelctronic) =      602      25      11 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     11 -th iter (electronic)) =       0.3469305D-08
 !cdelt delta_charge(    602) =       0.33437169D-07
 TOTAL ENERGY FOR   602 -TH ITER=    -78.604037598718  edel =  -0.307336D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.789636110965 HA=    309.881799781045 XC=    -23.741996515572 LO=   -647.018030204579
 NL=     17.299456432245 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604037598718
 ! edeltb =  -0.307336D-06 hr (=  -0.153668D-07 hr/atom ) ( iter =     602 )
 ---- iteration(total, ionic, elelctronic) =      603      25      12 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     12 -th iter (electronic)) =       0.4642582D-08
 !cdelt delta_charge(    603) =       0.31743665D-07
 TOTAL ENERGY FOR   603 -TH ITER=    -78.604037824203  edel =  -0.225485D-06 : SOLVER = SUBMAT + RMM3
 KI=     29.789796142409 HA=    309.876635894408 XC=    -23.742070391962 LO=   -647.013084139715
 NL=     17.299587873478 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604037824203
 ! edeltb =  -0.225485D-06 hr (=  -0.112743D-07 hr/atom ) ( iter =     603 )
 ---- iteration(total, ionic, elelctronic) =      604      25      13 ----
 !solver doing subspace rotation before WF renewal
 !solver -- subspace_rotation is done for    2 of    2 kpoints
 Residual Norm (sum_i <R_i|R_i>/sum_i) (     13 -th iter (electronic)) =       0.1631755D-08
 !cdelt delta_charge(    604) =       0.28562308D-07
 TOTAL ENERGY FOR   604 -TH ITER=    -78.604037824401  edel =  -0.198369D-09 : SOLVER = SUBMAT + RMM3
 KI=     29.789869796005 HA=    309.876105600624 XC=    -23.742091047114 LO=   -647.012628629491
 NL=     17.299609658395 EW=    235.185096797178 PC=      0.000000000000 EN=      0.000000000000
 PHYSICALLY CORRECT ENERGY =     -78.604037824401
 ! edeltb =  -0.198369D-09 hr (=  -0.991847D-11 hr/atom ) ( iter =     604 )
 edeltb =  -0.1984D-09 edelta =   0.1000D-09 ntcnvg =       1
 !D forcmx =   0.912409791366D-03
 !D forcmx =   0.912409791366D-03
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =    25     604 )
 !forc    1    4.546394    5.442000   12.008447   -0.000365    0.000000   -0.000302
 !forc    2    8.666618    5.442000   10.589822    0.000147    0.000000    0.000139
 !forc    3    3.966735    1.814000    9.297175   -0.000327    0.000000    0.000352
 !forc    4   10.721394    1.814000    9.099740   -0.000576    0.000000   -0.000197
 !forc    5    0.136387    1.814000    6.878979   -0.000763    0.000000   -0.000410
 !forc    6    7.159633    1.814000    6.161612    0.000740    0.000000    0.000170
 !forc    7    0.048143    5.442000    4.215492   -0.000556    0.000000   -0.000459
 !forc    8    7.303897    5.442000    3.580897   -0.000519    0.000000    0.000642
 !forc    9    3.463334    5.442000    1.305125   -0.000150    0.000000   -0.000900
 !forc   10   11.125106    5.442000    1.308131   -0.000305    0.000000   -0.000207
 F_ENF      = ./nfefn.data , newly opened  
 << CPU Time Consumption -- TOP  10 Subroutines (  604) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13                m_ES_WF_in_Rspace     0.53060 43.22     560       1
   2  16           evolve_WFs_in_subspace     0.20070 16.35       2       2
   3  12              energy_eigen_values     0.10150  8.27       2       3
   4  22                    m_CD_softpart     0.08330  6.79       1       4
   5  26                 Vnonlocal_W_RMMn     0.07860  6.40       6       5
   6  27         m_Force_term_drv_of_flmt     0.04480  3.65       1       6
   7   8               m_XC_cal_potential     0.04240  3.45       2       7
   8  10                    betar_dot_WFs     0.02850  2.32       4       8
   9  15                 m_ES_Vnonlocal_W     0.01510  1.23       2       9
  10   9            modified_gram_schmidt     0.00950  0.77       2      10
 Total cputime of (  604 )-th iteration       1.22760 /   806.234 (sec.)
 ! totch =      80.00000000
 !  totch, efermi      =      80.00000000      0.0522189750  <<Postprocessing>>
 n_sub_names =    29 num_subroutines_statistics =     0
 <<Total elapsed CPU Time until now =   806.23430 (sec.)>>
 F_CNTN     = ./continue.data , newly opened  
 tag_ionic_system
 !ion cps and pos at the end of this job
 !ion    1    4.54639391    5.44200000   12.00844708   0.3132851   0.7500000   0.2541839
 !ion    2    8.66661798    5.44200000   10.58982168   0.5972036   0.7500000   0.2241557
 !ion    3    3.96673538    1.81400000    9.29717525   0.2733417   0.2500000   0.1967941
 !ion    4   10.72139429    1.81400000    9.09974030   0.7387951   0.2500000   0.1926150
 !ion    5    0.13638715    1.81400000    6.87897906   0.0093982   0.2500000   0.1456080
 !ion    6    7.15963302    1.81400000    6.16161219   0.4933595   0.2500000   0.1304234
 !ion    7    0.04814267    5.44200000    4.21549196   0.0033174   0.7500000   0.0892297
 !ion    8    7.30389721    5.44200000    3.58089738   0.5033005   0.7500000   0.0757972
 !ion    9    3.46333421    5.44200000    1.30512541   0.2386531   0.7500000   0.0276257
 !ion   10   11.12510594    5.44200000    1.30813104   0.7666142   0.7500000   0.0276893
 tag_diis_history
 -----
 EFermi =       0.05221897
 ======  Energy Eigen Values ======
     1      0.25000000      0.37500000      0.50000000
     -0.34267236     -0.33536158     -0.31809700     -0.29914358     -0.29641346
     -0.28308766     -0.27469137     -0.26301599     -0.25703099     -0.24756294
     -0.23222342     -0.21679455     -0.20337514     -0.19873412     -0.19433051
     -0.17753696     -0.16826485     -0.15720980     -0.15319309     -0.12941458
     -0.11040256     -0.10430988     -0.09556193     -0.09366073     -0.07843414
     -0.07050235     -0.06645287     -0.05715659     -0.04979964     -0.04798874
     -0.04150109     -0.04007507     -0.03666619     -0.02496198     -0.01856817
     -0.01706084     -0.00923007     -0.00657487      0.00706398      0.01378210
      0.05922873      0.07032115      0.08886488      0.10398714      0.10723207
      0.11792618      0.12307372      0.12955929
     2      0.25000000      0.12500000      0.50000000
     -0.38195815     -0.37424087     -0.35399314     -0.33590447     -0.32990957
     -0.30647687     -0.30434248     -0.27757110     -0.27311164     -0.26147928
     -0.22250216     -0.19582103     -0.18427515     -0.17869014     -0.15767106
     -0.14094723     -0.12725991     -0.10577867     -0.09143384     -0.08385511
     -0.07917047     -0.07515899     -0.06593473     -0.06299324     -0.05499950
     -0.04822348     -0.04376152     -0.04168891     -0.03560506     -0.02675046
     -0.02145560     -0.01864451     -0.00772570     -0.00485886      0.00062086
      0.00636866      0.01209463      0.01725021      0.03288361      0.03883544
      0.08593143      0.08738038      0.11657691      0.11797788      0.12211403
      0.12507054      0.13167814      0.13518790
 ======  Occupations ======
     1      0.25000000      0.37500000      0.50000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
      0.00000000      0.00000000      0.00000000
     2      0.25000000      0.12500000      0.50000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
      0.00000000      0.00000000      0.00000000
 F_CNTN_BIN = ./continue_bin.data , newly opened  
 F_ZAJ      = ./zaj.data , newly opened  
 F_CHGT     = ./nfchgt.data , newly opened  
  !D Writing zaj 
 F_FERMI    = ./nfefermi.data , newly opened  
 <<Total CPU TIME (elapsed time) =       806.23800 (sec.)>>
 n_sub_names =    30 num_subroutines_statistics =     1
 << cpu time statistics >>
  no  id           subroutine name           time(sec)   count   no(2)
    1   30                     m_CD_wd_chgq     0.00030       1       1
 <<Total elapsed CPU Time until now =   806.23840 (sec.)>>
  closed filenumber =           31
  closed filenumber =           52
  closed filenumber =           53
  closed filenumber =           55
  closed filenumber =           42
  closed filenumber =           43
  closed filenumber =           44
  closed filenumber =           75
