 *******************************************************************************
 *   PPPPPPP    HH     HH      AA        SSSSS    EEEEEEEE                     *
 *   PPPPPPPP   HH     HH     AAAA      SSSSSSS   EEEEEEEE        /            *
 *   PP     PP  HH     HH     AAAA      SS   SS   EE             //   0000     *
 *   PP     PP  HH     HH    AA  AA    SS         EE            //  000  000   *
 *   PP     PP  HH     HH    AA  AA    SSS        EE            /   00    00   *
 *   PPPPPPPP   HHHHHHHHH    AA  AA     SSSSS     EEEEEEEE     //   00    00   *
 *   PPPPPPP    HHHHHHHHH   AA    AA      SSSS    EEEEEEEE     /    00    00   *
 *   PP         HH     HH   AA    AA        SSS   EE           /    00    00   *
 *   PP         HH     HH   AAAAAAAA         SS   EE          /     00    00   *
 *   PP         HH     HH  AAAAAAAAAA  SS   SSS   EE         //     00    00   *
 *   PP         HH     HH  AA      AA  SSSSSSS    EEEEEEEE   /       000000    *
 *   PP         HH     HH  AA      AA   SSSSS     EEEEEEEE  //        0000     *
 *******************************************************************************
program start     16:28:55  13/04/2021                                          
 npes =      1 << m_Parallel_get_nproc_from_arg>>
 phase/0 2020.01.01 Revision:  632 -- ORG_Parallel --                    
 @(#)system=linux                                                        
 phaseUnif                                                               
 --- << CPP options defined in the makefile >> --
 Parallization: MPI
 MGS  = TRANSPOSE
 FFT WF  = FFTW3
 FFT CD  = FFTW3
 NO_MGS_DGEMM is not defined
 NO_NONLOCAL_DGEMM is not defined
 NO_NONLOCAL_RMM_DGEMM is not defined
 NO_SUBMAT_DGEMM is not defined
 NO_FORCE_DGEMM is not defined
 NO_MATDIAGON_DGEMM is not defined
 LMM_PREVIOUS is not defined
 ----------------------------------------------
 FFILENAMES = ./file_names.data , newly opened  
 !! mpifiletypes is not read
 F_POT(1) = ./Si_ldapw91_nc_01.pp                                       
 file_existence_nfcntn     =   F file_existence_contfiles =   F
 file_existence_nfcntn_bin =   F file_existence_contfiles =   F
 file_existence_nfzaj      =   F file_existence_contfiles =   F
 file_existence_nfchgt     =   F file_existence_contfiles =   F
 file_existence_nfcntn_bin_paw =   F file_existence_contfiles_when_paw_on =   F
 --- existence check of continue files ---
 F_CNTN           (= ./continue.data ) not existing
 F_CNTN_BIN       (= ./continue_bin.data ) not existing
 F_CNTN_BIN_PAW   (= ./continue_bin_paw.data ) not existing
 F_ZAJ            (= ./zaj.data ) not existing
 F_CHGT           (= ./nfchgt.data ) not existing
 contfiles        (= continue files ) not existing
 contfiles paw on (= continue files when paw on ) not existing
 3contfiles       (= 3continue files ) not existing
 -----------------------------------------
 F_INP      = ./nfinput.data , newly opened  
 F_DYNM     = ./nfdynm.data , newly opened  
 F_ENF      = ./nfefn.data , newly opened  
 !*--- input-file style = NEW
 !!  F_INP = ./nfinput.data                  

 !** contents of the input parameter file : ./nfinput.data
Control{
        cpumax = 3600 sec  ! maximum cpu time
        condition = 0
}

accuracy{
	cutoff_wf =   9.00  rydberg
	cutoff_cd =  36.00  rydberg
	num_bands = 8
	xctype = ldapw91
	initial_wavefunctions = matrix_diagon
        ksampling{
           mesh{  nx = 4, ny =  4, nz =  4   }
        }
}

structure{
        unit_cell_type = primitive
    unit_cell{
       a_vector =  0.0000000000        5.1300000000        5.1300000000
       b_vector =  5.1300000000        0.0000000000        5.1300000000
       c_vector =  5.1300000000        5.1300000000        0.0000000000
    }
    symmetry{
         crystal_structure = diamond
    }

    atom_list{
         atoms{
         #tag  rx       ry         rz     element
             0.125     0.125     0.125     Si
            -0.125    -0.125    -0.125     Si
        }
    }
    element_list{ #tag element  atomicnumber
                          Si        14
    }
}
 !**
 !** driver = general
 !** -- tag_accuracy for PAW_switch --
 !** PAW_switch = OFF
 !** -- tag_accuracy for Hubbard_switch --
 !** condition = 0                              icond =        0
 !** continuation_using_ppdata =     0
 !** precision_WFfile =        4 :    8 =DP,    4 =SP
 !** sw_use_wfred =   0
 !** sw_ekzaj =          0
 !** checkpoint file configuration 
 !** output checkpoint file every    10 strevl steps
 !** store     1 checkpoint(s)
 !** cpumax =             3600.00000000 (sec)
 !** max_iteration =      10000
 !** nfstopcheck =          1
 !** multiple_replica_mode =          0
 !** sw_ekzaj =          0
 FFILENAMES = ./file_names.data , already opened
 !! mpifiletypes is not read
 F_POT(1) = ./Si_ldapw91_nc_01.pp                                       
 file_existence_nfcntn     =   F file_existence_contfiles =   F
 file_existence_nfcntn_bin =   F file_existence_contfiles =   F
 file_existence_nfzaj      =   F file_existence_contfiles =   F
 file_existence_nfchgt     =   F file_existence_contfiles =   F
 file_existence_nfcntn_bin_paw =   F file_existence_contfiles_when_paw_on =   F
 --- existence check of continue files ---
 F_CNTN           (= ./continue.data ) not existing
 F_CNTN_BIN       (= ./continue_bin.data ) not existing
 F_CNTN_BIN_PAW   (= ./continue_bin_paw.data ) not existing
 F_ZAJ            (= ./zaj.data ) not existing
 F_CHGT           (= ./nfchgt.data ) not existing
 contfiles        (= continue files ) not existing
 contfiles paw on (= continue files when paw on ) not existing
 3contfiles       (= 3continue files ) not existing
 -----------------------------------------
 !** gmax =   3.0000
 !** gmaxp =   6.0000
 !** fftsize_factor_gmaxp =   1.0000
 !** gmaxp_reduced        =   6.0000
 !** 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
 !** nonlocal potential in real space :   0
 !** sw_phonon =            0
 !** coordinate specification method : DIRECTIN
 !** imag =      0
 !** imag, nspin, af =      0     1     0 <<m_CtrlP_set_nspin_and_af>>
 !** ndim_spinor =            1
 !** inversion_symmetry =      0
 !** symmetry_check_criterion =       0.10000000D-11
 !** symmetry_method =     -2
 !** sw_supercell_symmetry =      1
 !*  tag_crystal is found
 !** il = 2   F
 !** unit_cell_type =      1 [primitive] <<m_CS_rd_n>>
 !** a,b,c,ca,cb,cc =     7.254916    7.254916    7.254916    0.500000    0.500000    0.500000 <<m_CS_rd_n>>
 !** avec =     0.000000    5.130000    5.130000
 !** bvec =     5.130000    0.000000    5.130000
 !** cvec =     5.130000    5.130000    0.000000
 !** ucinptype =      1
 !** univol =     270.011394000000 <<m_CS_rd_n>>
 !** number of atoms =     2
 !** natm2, natm =      2     2
 !** natm2, natm =      2     2 <<set_atompos_and_etc>>
 !** -- tag_constraint is not found --
 !** -- << set_element_detail >> --
 !** iatomn(     1) =  14.0000
 !** ityp =      1 : iatomn,amion,zeta1,alfa,qex,type =  14.0000  51196.4213  0.0000  0.1500  0.0000   Si  
 ! ------------ Initial Charge/Magnetic Moment (atomtyp) --- 
      id     name       ion        moment 
       1      Si      0.000000    0.000000
 ! ---------------------------------------------
 !** === Atomic coordinates ==
 !**   id  ( coordinates_in_Intrnal_sys  ) (  coordinates_in_Cartsian_system  ) weight    ityp
 !**       (   rx         ry         rz  ) (    rx          ry          rz    )      imdtyp    species
 !**     1   0.125000   0.125000   0.125000      1.2825      1.2825      1.2825  1     0  1   Si  
 !**     2  -0.125000  -0.125000  -0.125000     -1.2825     -1.2825     -1.2825  1     0  1   Si  
 !** i =     1 element_name = Si  
 !** addition frequency :       -1
 !**   ia, ionic_mass 
 !**    1          51196.42133
 !**    2          51196.42133
 FFILENAMES = ./file_names.data , already opened
 !! mpifiletypes is not read
 F_POT(1) = ./Si_ldapw91_nc_01.pp                                       
 file_existence_nfcntn     =   F file_existence_contfiles =   F
 file_existence_nfcntn_bin =   F file_existence_contfiles =   F
 file_existence_nfzaj      =   F file_existence_contfiles =   F
 file_existence_nfchgt     =   F file_existence_contfiles =   F
 file_existence_nfcntn_bin_paw =   F file_existence_contfiles_when_paw_on =   F
 --- existence check of continue files ---
 F_CNTN           (= ./continue.data ) not existing
 F_CNTN_BIN       (= ./continue_bin.data ) not existing
 F_CNTN_BIN_PAW   (= ./continue_bin_paw.data ) not existing
 F_ZAJ            (= ./zaj.data ) not existing
 F_CHGT           (= ./nfchgt.data ) not existing
 contfiles        (= continue files ) not existing
 contfiles paw on (= continue files when paw on ) not existing
 3contfiles       (= 3continue files ) not existing
 -----------------------------------------
 !** REMARK: npartition_david was set to :        1
 !** applied wavefunction solver set : davidson -> rmm3
 !** --- id, sol, till_n,  dts, dte, itr, var, prec, cmix, submat ---
 !**      - for_init_str -
 !**   1  56     5  0.200  0.200 100  0  1  1  1
 !**   2   5    -1  0.200  0.200 100  0  1  1  1
 !**      - during_str_relax -
 !**   3  56     5  0.200  0.200 100  0  1  1  1
 !**   4   5    -1  0.200  0.200 100  0  1  1  1
 !** n_Charge_Mixing_way =     1
 !** applied charge-mixing method : pulay
 !** 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_ekindens is turned off
 !** 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:   4   4   4
 kp shift:    0.50000    0.50000    0.50000
 il =   2
 use_trs =   1
   Monkhorst-Pack scheme >>
 
 <***   PAW one center integral   ***>
 1-th element : Si : sphericalharmonicsexpansion : dnr =  1
  ! Iteration_scdft, iteration_scdft_initial =            1           1
  I Initial_SCDFTLoop =  T
 --- check of file_names ---
 F_INP      = ./nfinput.data
 F_POT(1)   = ./Si_ldapw91_nc_01.pp
 F_POT(2)   = ./pot.02
 F_POT(3)   = ./pot.03
 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
 ngen =      3
 igen =      5 jgen =     0    1    0    1    0    1
 igen =     19 jgen =     1    4    1    2    3    4
 igen =     25 jgen =     0    1    0    1    0    1
  << rltv, altv >>
 -0.6124  0.6124  0.6124             0.0000  5.1300  5.1300
  0.6124 -0.6124  0.6124             5.1300  0.0000  5.1300
  0.6124  0.6124 -0.6124             5.1300  5.1300  0.0000
 -- m_CS_alloc_op_tau --
 !! nopr, af =    48    0
 -- m_CS_alloc_op_tau_tl --
 !! ngen_tl =     0
 ngen_tl =      0
  --- SC Symmetry Operations (CARTS, PUCV) --- (in m_CS_gnrt_symm_operators_tl)
 !! ngen_tl =      0
=== Lattice parameters ===
a    ,b   ,c     =     10.26000000    10.26000000    10.26000000 Bohr
alpha,beta,gamma =     90.00000000    90.00000000    90.00000000 degree
             Bravais lattice: cF
Crystallographic point group: Oh  m-3m 
                 Space group: Fd-3d     
 -- allocation of napt --
 !! natm =     2 nopr+af =    48
  --- Symmetry Operations (CARTS, PUCV) --- (in m_CS_wd_op_and_tau)
 !! nopr+af =     48
  #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 c2x  
  1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.5000
  0.0000 -1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  0.0000  0.0000 -1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  #symmetry op. =            3 c2y  
 -1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  0.0000  1.0000  0.0000  0.0000     0.0000 -1.0000  0.0000  0.5000
  0.0000  0.0000 -1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
  #symmetry op. =            4 c2z  
 -1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  0.0000 -1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000 -1.0000  0.5000
  #symmetry op. =            5 c31+ 
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000  1.0000  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  0.0000
  #symmetry op. =            6 c32+ 
  0.0000  0.0000 -1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.5000
  0.0000 -1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  #symmetry op. =            7 c33+ 
  0.0000  0.0000 -1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
 -1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  0.0000  1.0000  0.0000  0.0000     0.0000 -1.0000  0.0000  0.5000
  #symmetry op. =            8 c34+ 
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000 -1.0000  0.5000
 -1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  0.0000 -1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
  #symmetry op. =            9 c31- 
  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
  1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.0000
  #symmetry op. =           10 c32- 
  0.0000  1.0000  0.0000  0.0000     0.0000 -1.0000  0.0000  0.5000
  0.0000  0.0000 -1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
 -1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  #symmetry op. =           11 c33- 
  0.0000 -1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000 -1.0000  0.5000
 -1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  #symmetry op. =           12 c34- 
  0.0000 -1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  0.0000  0.0000 -1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.5000
  #symmetry op. =           13 c2a  
  0.0000  1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000  1.0000  0.5000
  #symmetry op. =           14 c2b  
  0.0000 -1.0000  0.0000  0.0000     0.0000 -1.0000  0.0000  0.0000
 -1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.0000
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000 -1.0000  0.0000
  #symmetry op. =           15 c2c  
  0.0000  0.0000  1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  0.0000 -1.0000  0.0000  0.0000     0.0000  1.0000  0.0000  0.5000
  1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  #symmetry op. =           16 c2d  
 -1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.5000
  0.0000  0.0000  1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
  0.0000  1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
  #symmetry op. =           17 c2e  
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000 -1.0000  0.0000
  0.0000 -1.0000  0.0000  0.0000     0.0000 -1.0000  0.0000  0.0000
 -1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.0000
  #symmetry op. =           18 c2f  
 -1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.0000
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000 -1.0000  0.0000
  0.0000 -1.0000  0.0000  0.0000     0.0000 -1.0000  0.0000  0.0000
  #symmetry op. =           19 c4x+ 
  1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000  1.0000  0.5000
  0.0000  1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  #symmetry op. =           20 c4y+ 
  0.0000  0.0000  1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
  0.0000  1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
 -1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.5000
  #symmetry op. =           21 c4z+ 
  0.0000 -1.0000  0.0000  0.0000     0.0000  1.0000  0.0000  0.5000
  1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  0.0000  0.0000  1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  #symmetry op. =           22 c4x- 
  1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  0.0000  0.0000  1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  0.0000 -1.0000  0.0000  0.0000     0.0000  1.0000  0.0000  0.5000
  #symmetry op. =           23 c4y- 
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000  1.0000  0.5000
  0.0000  1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  #symmetry op. =           24 c4z- 
  0.0000  1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
 -1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.5000
  0.0000  0.0000  1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
  #symmetry op. =           25 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. =           26 ic2x 
 -1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.5000
  0.0000  1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
  0.0000  0.0000  1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
  #symmetry op. =           27 ic2y 
  1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  0.0000 -1.0000  0.0000  0.0000     0.0000  1.0000  0.0000  0.5000
  0.0000  0.0000  1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  #symmetry op. =           28 ic2z 
  1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  0.0000  1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000  1.0000  0.5000
  #symmetry op. =           29 ic31+
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000 -1.0000  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  0.0000
  #symmetry op. =           30 ic32+
  0.0000  0.0000  1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
 -1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.5000
  0.0000  1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
  #symmetry op. =           31 ic33+
  0.0000  0.0000  1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  0.0000 -1.0000  0.0000  0.0000     0.0000  1.0000  0.0000  0.5000
  #symmetry op. =           32 ic34+
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000  1.0000  0.5000
  1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  0.0000  1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  #symmetry op. =           33 ic31-
  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
 -1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.0000
  #symmetry op. =           34 ic32-
  0.0000 -1.0000  0.0000  0.0000     0.0000  1.0000  0.0000  0.5000
  0.0000  0.0000  1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  #symmetry op. =           35 ic33-
  0.0000  1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  0.0000  0.0000 -1.0000  0.0000     0.0000  0.0000  1.0000  0.5000
  1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  #symmetry op. =           36 ic34-
  0.0000  1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
  0.0000  0.0000  1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
 -1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.5000
  #symmetry op. =           37 ic2a 
  0.0000 -1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
 -1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000 -1.0000  0.5000
  #symmetry op. =           38 ic2b 
  0.0000  1.0000  0.0000  0.0000     0.0000  1.0000  0.0000  0.0000
  1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000  1.0000  0.0000
  #symmetry op. =           39 ic2c 
  0.0000  0.0000 -1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
  0.0000  1.0000  0.0000  0.0000     0.0000 -1.0000  0.0000  0.5000
 -1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  #symmetry op. =           40 ic2d 
  1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.5000
  0.0000  0.0000 -1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  0.0000 -1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  #symmetry op. =           41 ic2e 
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000  1.0000  0.0000
  0.0000  1.0000  0.0000  0.0000     0.0000  1.0000  0.0000  0.0000
  1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.0000
  #symmetry op. =           42 ic2f 
  1.0000  0.0000  0.0000  0.0000     1.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000  1.0000  0.0000
  0.0000  1.0000  0.0000  0.0000     0.0000  1.0000  0.0000  0.0000
  #symmetry op. =           43 ic4x+
 -1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000 -1.0000  0.5000
  0.0000 -1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
  #symmetry op. =           44 ic4y+
  0.0000  0.0000 -1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  0.0000 -1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.5000
  #symmetry op. =           45 ic4z+
  0.0000  1.0000  0.0000  0.0000     0.0000 -1.0000  0.0000  0.5000
 -1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  0.0000  0.0000 -1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
  #symmetry op. =           46 ic4x-
 -1.0000  0.0000  0.0000  2.5650     0.0000 -1.0000  1.0000  0.0000
  0.0000  0.0000 -1.0000  2.5650     1.0000 -1.0000  0.0000  0.0000
  0.0000  1.0000  0.0000  0.0000     0.0000 -1.0000  0.0000  0.5000
  #symmetry op. =           47 ic4y-
  0.0000  0.0000  1.0000  0.0000     0.0000  0.0000 -1.0000  0.5000
  0.0000 -1.0000  0.0000  2.5650     1.0000  0.0000 -1.0000  0.0000
 -1.0000  0.0000  0.0000  2.5650     0.0000  1.0000 -1.0000  0.0000
  #symmetry op. =           48 ic4z-
  0.0000 -1.0000  0.0000  2.5650    -1.0000  0.0000  1.0000  0.0000
  1.0000  0.0000  0.0000  0.0000    -1.0000  0.0000  0.0000  0.5000
  0.0000  0.0000 -1.0000  2.5650    -1.0000  1.0000  0.0000  0.0000
  -- OK symmetry check of atomic coordinates
 kimg =     2 (m_CtrlP_set_kimg)
  ! Size of rhombohedrons which contain spheres of G_vectors being smaller than 
 gmax and gmaxp
  KNX ,KNY ,KNZ  =      7     7     7
  KNXP,KNYP,KNZP =      7     7     7
  knxp_reduced, knyp_reduced, knzp_reduced =      7     7     7
  --- fft_box_size <<m_FFT_set_box_sizes>> ---
  WF    16   16   16
  CD    16   16   16
 !kp kv3 =       10 nspin =     1
 ndim_spinor =            1
 nrank_e =   1
 nrank_k =   1
 !** REMARK: npartition_david is reset to :        1
 !pwBS kg0, kg, kgp =        113       941       941
 !pwBS kgp_reduced  =        941
 !pwBS   kg0 = (#G(<=Gmax)), kg = (#G(<=2Gmax)), kgp = (#G(<=Gmaxp))
  !kg  =          941
  !kgp =          941
  !kgp_reduced =          941
 !pwbs  ngshell =       51
  n_rGpv =            7           7           7
  mmdim  =           14          14          14
 !pwBS: g_list size =        14       14       14
 !pwBS: (ngpt_l)s are all decided by using g_list
  ---- (WF)FFT size ----
     (nfft, fft_box_size_WF)
 FFT total elements(including work area) =       8192
 FFT box adjustable dimension            =    16   16   16
 FFT box real dimension                  =    16   16   16
  ---- (CD)FFT size ----
     (nfftps, fft_box_size_CD)
 FFT total elements(including work area) =       8192
 FFT box adjustable dimension            =    16   16   16
 FFT box real dimension                  =    16   16   16
  ---- (CD_c)FFT size ----
     (nfftp, fft_box_size_CD_c)
 FFT total elements(including work area) =       8192
 FFT box adjustable dimension            =    16   16   16
 !(init_fft_coef_WF) nl, nm, nn   =       16      16      16
 !(init_fft_coef_WF) plan_WF(1:2) =            116683008           116722752
 !(CDFFT_setup) nl, nm, nn   =       16      16      16
 !(CDFFT_setup) plan_CD(1:2) =            116724672           116726592
 Special k-points generation starts.
 number of k-points in MP mesh        =       64
 number of k-points in full BZ        =      256
 Special k-points generation ends.
 
  === k-points generated or read ===
 ik        CARTS                      BUCS                   QITG
     1 -0.0765  0.3827  0.3827     0.6250  0.2500  0.2500     0.0938
     2  0.0765  0.2296  0.5358     0.6250  0.5000  0.2500     0.1875
     3 -0.2296  0.2296  0.2296     0.3750  0.0000  0.0000     0.0312
     4 -0.0765  0.0765  0.3827     0.3750  0.2500  0.0000     0.0938
     5  0.0765 -0.0765  0.5358     0.3750  0.5000  0.0000     0.0938
     6  0.0765  0.2296  0.2296     0.3750  0.2500  0.2500     0.0938
     7  0.2296  0.0765  0.3827     0.3750  0.5000  0.2500     0.1875
     8  0.3827  0.2296  0.2296     0.3750  0.5000  0.5000     0.0938
     9 -0.0765  0.0765  0.0765     0.1250  0.0000  0.0000     0.0312
    10  0.0765 -0.0765  0.2296     0.1250  0.2500  0.0000     0.0938

 <<< m_pwBS_for_each_WF >>>
 !# ** kg1_ext, kg1, nbmx (=matrix size) =      128     128     170
 !#  JJT(=sum(iba)) =     1231 MEAN GRV =   2.98933838
 !# pwbs kg_gamma =        0
 
 ! iba(     1) =    122,  nbase(   122,     1) =     170
 ! iba(     2) =    120,  nbase(   120,     2) =     170
 ! iba(     3) =    123,  nbase(   123,     3) =     157
 ! iba(     4) =    126,  nbase(   126,     4) =     154
 ! iba(     5) =    118,  nbase(   118,     5) =     154
 ! iba(     6) =    128,  nbase(   128,     6) =     143
 ! iba(     7) =    121,  nbase(   121,     7) =     151
 ! iba(     8) =    123,  nbase(   123,     8) =     158
 ! iba(     9) =    122,  nbase(   122,     9) =     127
 ! iba(    10) =    128,  nbase(   128,    10) =     151
 _INCLUDE_EXX_ is defined
 ===== m_Parallel_init_mpi_atm =====
 npes:            1  = nrank_g :            0
 mype:            0
 ista_atm, iend_atm, np_natm, mp_atm:            1           2           2
           2
 ----- natm Decomposed as... -----
 natm:             2
  i, is_atm, ie_atm, nel_atm
           0           1           2           2
  F_POT(nfpp) = ./Si_ldapw91_nc_01.pp
 !PP CHECKING POTENTIAL FILE    37
 !PP PP type --> GNCPP2 , is_gncpp =  2
 !PP natomn, fval, iloc, itpcc =      14.000000      4.000000  3  0
 !PP ldapw91   : NAME 
 !PP read_ps_xctype: ps_xctype = ldapw91
 !PP     2.160000    0.860000    1.605400   -0.605400  :   ALP,CC
 !PP 1501   96.000000   60.000000  :   nmesh,  xh, rmax
 !PP it =    1 <<sum_of_vlocr>>
 !PP Int_{i=1}^{nmesh} wos(i)vlocr(i)*radr(i)**2 =      -0.27904659D+02
 !PP alp1, alp2, acoef =   2.16000000  0.86000000  1.60540000
 !PP s      =      -0.142491979601
 !PP etot1  =      -0.009606326847
 !PP TOTAL ENERGY CORRECTION FROM PS     =    -0.9606326847D-02
 !** [asms extension] --- orbital index info ---
 !* orbital index is not found in PP for it=           1
 !** num of orbital index. for it =   1  is   0
 !** max_num_orb_index =   0
 !** [asms extension] --- orbital index info ---
 !* orbital index is not found in PP for it=           1
 !** num of orbital index. for it =   1  is   0
  alf =     2.500000 aamin =    15.000000
 ! kg =       941
  newldg =      531
  Ewald sum =       -0.840046478619D+01
 TOTCH (total charge) =        0.800000000000D+01
 !PP modnrm =     0 (SKIP)
 !! total ionic_charge is   0.000000000000000E+000 e
 !! extra charge is   0.000000000000000E+000 e
 Charge density initialization: Gauss distrib func
 n_sub_names =     9 num_subroutines_statistics =     5
 << cpu time statistics >>
  no  id           subroutine name           time(sec)   count   no(2)
    1    5              m_NLP_betar_dot_PWs     0.03200       1       1
    2    2             m_PP_vanderbilt_type     0.02000       2       2
    3    4                  m_PP_local_part     0.00100       1       3
    4    1           m_IS_symm_check_of_pos     0.00100       1       4
    5    8               m_XC_cal_potential     0.00100       1       5
 <<Total elapsed CPU Time until now =     0.07900 (sec.)>>
 ---- iteration(total, ionic, electronic) =        1       1       1 ----
 ! nmatsz =      128 nmatsz_min =      118
 ! gmaxs =           3.00000000
 n_rGsv(1:3) =        8       6       6
 nmatsz (m_pwBS_set_gmaxs) =      128
 !pwbs nmatsz2 =      941 <<m_pwBS_GminusGmapfunction>>
 TOTAL ENERGY FOR     1 -TH ITER=     -7.858496559334 EDEL =  -0.785850D+01 : SOLVER = MATDIAGON : Charge-Mixing = PULAY
 KI=      3.225731560139 HA=      0.737935195857 XC=     -2.461846863619 LO=     -3.196496193412
 NL=      2.236644527888 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 << CPU Time Consumption -- TOP   5 Subroutines (    1) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  10          m_ESmat_solve_Hx_eq_eSx     0.02600 83.87       1       1
   2   8               m_XC_cal_potential     0.00200  6.45       2       2
   3  12                    m_CD_softpart     0.00100  3.23       1       3
   4  13             m_ES_WF_in_Rspace(1)     0.00100  3.23      40       4
   5  14                    m_CD_hardpart     0.00100  3.23       1       5
 Total cputime of (    1 )-th iteration       0.03100 /     0.110 (sec.)
 ---- iteration(total, ionic, electronic) =        2       1       2 ----
  <<< modified_gram_schmidt_norm_conserve >>>
 ! nblocksize_mgs_is_given is false
! 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       2       8
 mype =   0 msizemax, natm_redmax =        8       2
 !ibsize(=nblocksize_vnonlocal_w) (m_ES_Vnonlocal_W) =     1000
 ---- Parameters decided in allocate_matrix of MdDavidson ---
 -- npartition_david, nblock, np_e =        1       1       8 --
 -- ista_e_l, iend_e_l, ielm_e_l --
 (  1)        1        8        8
 TOTAL ENERGY FOR     2 -TH ITER=     -7.879883150069 EDEL =  -0.213866D-01 : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY
 KI=      3.137991084042 HA=      0.667484654134 XC=     -2.435799405058 LO=     -2.984848305002
 NL=      2.135753608002 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 << CPU Time Consumption -- TOP  10 Subroutines (    2) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  20         decide_correction_vector     0.01500 31.25      30       1
   2  23                 prepare_Hloc_phi     0.01500 31.25      30       2
   3  13             m_ES_WF_in_Rspace(1)     0.01200 25.00     680       3
   4  24          evolve_WFs_in_subspace      0.00700 14.58      30       4
   5  19           evolve_WFs_in_subspace     0.00200  4.17      10       5
   6  18                 m_ES_Vnonlocal_W     0.00100  2.08      40       6
   7  12                    m_CD_softpart     0.00100  2.08       1       7
   8   8               m_XC_cal_potential     0.00100  2.08       2       8
   9  22       m_ES_orthogonal_phi_to_WFs     0.00100  2.08      30       9
  10  14                    m_CD_hardpart     0.00100  2.08       1      10
 Total cputime of (    2 )-th iteration       0.04800 /     0.158 (sec.)
 ---- iteration(total, ionic, electronic) =        3       1       3 ----
 TOTAL ENERGY FOR     3 -TH ITER=     -7.889867036861 EDEL =  -0.998389D-02 : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY
 KI=      3.078433282148 HA=      0.619035460409 XC=     -2.417879784772 LO=     -2.838110094283
 NL=      2.069118885823 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 ---- iteration(total, ionic, electronic) =        4       1       4 ----
 TOTAL ENERGY FOR     4 -TH ITER=     -7.894106874006 EDEL =  -0.423984D-02 : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY
 KI=      3.040382399257 HA=      0.587786893121 XC=     -2.406349858785 LO=     -2.741569746534
 NL=      2.026108225120 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 ---- iteration(total, ionic, electronic) =        5       1       5 ----
 TOTAL ENERGY FOR     5 -TH ITER=     -7.895839039567 EDEL =  -0.173217D-02 : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY
 KI=      3.016548364585 HA=      0.568101247707 XC=     -2.399106733232 LO=     -2.679564578614
 NL=      1.998647446172 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 ---- iteration(total, ionic, electronic) =        6       1       6 ----
 TOTAL ENERGY FOR     6 -TH ITER=     -7.897012172429 EDEL =  -0.117313D-02 : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY
 KI=      2.976032249220 HA=      0.534424692814 XC=     -2.386773591413 LO=     -2.570377269546
 NL=      1.950146532684 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 ---- iteration(total, ionic, electronic) =        7       1       7 ----
 TOTAL ENERGY FOR     7 -TH ITER=     -7.897015031895 EDEL =  -0.285947D-05 : SOLVER = SUBMAT + PKOSUGI : Charge-Mixing = PULAY
 KI=      2.976207584632 HA=      0.534694054524 XC=     -2.386897694715 LO=     -2.570400378738
 NL=      1.949846188588 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 ---- iteration(total, ionic, electronic) =        8       1       8 ----
 TOTAL ENERGY FOR     8 -TH ITER=     -7.897015056470 EDEL =  -0.245749D-07 : SOLVER = SUBMAT + RMM3 : Charge-Mixing = PULAY
 KI=      2.976436775543 HA=      0.534899111398 XC=     -2.386973905355 LO=     -2.571030648387
 NL=      1.950118396517 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 << CPU Time Consumption -- TOP   8 Subroutines (    8) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13             m_ES_WF_in_Rspace(1)     0.01000 38.46     440       1
   2  26              energy_eigen_values     0.00300 11.54      10       2
   3  19           evolve_WFs_in_subspace     0.00200  7.69      10       3
   4  18                 m_ES_Vnonlocal_W     0.00200  7.69      40       4
   5  17                    betar_dot_Psi     0.00100  3.85      50       5
   6  12                    m_CD_softpart     0.00100  3.85       1       6
   7   8               m_XC_cal_potential     0.00100  3.85       2       7
   8  14                    m_CD_hardpart     0.00100  3.85       1       8
 Total cputime of (    8 )-th iteration       0.02600 /     0.425 (sec.)
 ---- iteration(total, ionic, electronic) =        9       1       9 ----
 TOTAL ENERGY FOR     9 -TH ITER=     -7.897015064528 EDEL =  -0.805803D-08 : SOLVER = SUBMAT + RMM3 : Charge-Mixing = PULAY
 KI=      2.976340332435 HA=      0.534814177034 XC=     -2.386942419324 LO=     -2.570764451699
 NL=      1.950002083212 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 << CPU Time Consumption -- TOP   9 Subroutines (    9) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13             m_ES_WF_in_Rspace(1)     0.00800 29.63     440       1
   2  26              energy_eigen_values     0.00300 11.11      10       2
   3  17                    betar_dot_Psi     0.00200  7.41      50       3
   4  18                 m_ES_Vnonlocal_W     0.00200  7.41      40       4
   5  19           evolve_WFs_in_subspace     0.00200  7.41      10       5
   6  12                    m_CD_softpart     0.00200  7.41       1       6
   7  14                    m_CD_hardpart     0.00100  3.70       1       7
   8  15                   m_CD_mix_pulay     0.00100  3.70       1       8
   9   8               m_XC_cal_potential     0.00100  3.70       2       9
 Total cputime of (    9 )-th iteration       0.02700 /     0.452 (sec.)
 ---- iteration(total, ionic, electronic) =       10       1      10 ----
 TOTAL ENERGY FOR    10 -TH ITER=     -7.897015064591 EDEL =  -0.629932D-10 : SOLVER = SUBMAT + RMM3 : Charge-Mixing = PULAY
 KI=      2.976342641620 HA=      0.534816769011 XC=     -2.386943281678 LO=     -2.570776376851
 NL=      1.950009969492 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 edeltb =  -0.6299D-10 edelta =   0.1000D-08 ntcnvg =       1
 << CPU Time Consumption -- TOP   7 Subroutines (   10) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13             m_ES_WF_in_Rspace(1)     0.00900 34.62     440       1
   2  19           evolve_WFs_in_subspace     0.00500 19.23      10       2
   3   8               m_XC_cal_potential     0.00200  7.69       2       3
   4  12                    m_CD_softpart     0.00200  7.69       1       4
   5  16            modified_gram_schmidt     0.00100  3.85      10       5
   6  17                    betar_dot_Psi     0.00100  3.85      50       6
   7  14                    m_CD_hardpart     0.00100  3.85       1       7
 Total cputime of (   10 )-th iteration       0.02600 /     0.478 (sec.)
 ---- iteration(total, ionic, electronic) =       11       1      11 ----
 TOTAL ENERGY FOR    11 -TH ITER=     -7.897015064593 EDEL =  -0.178790D-11 : SOLVER = SUBMAT + RMM3 : Charge-Mixing = PULAY
 KI=      2.976342984199 HA=      0.534817009529 XC=     -2.386943359424 LO=     -2.570777485463
 NL=      1.950010572753 EW=     -8.400464786186 PC=  0.000000000000D+00 EN=      0.000000000000
 edeltb =  -0.1788D-11 edelta =   0.1000D-08 ntcnvg =       2
 !D forcmx =   0.000000000000D+00 at the iteration_ionic of        1
 !!  F_INP = ./nfinput.data                  
tag_epsilon is not given in the inputfile <<CtrlP_rd_epsilon>>
 F_INP      = ./nfinput.data , newly opened  
 F_DYNM     = ./nfdynm.data , newly opened  
 !forc cps and forc at (iter_ion, iter_total =     1      11 )
 !forc    1    1.282500    1.282500    1.282500    0.000000   -0.000000    0.000000
 !forc    2   -1.282500   -1.282500   -1.282500   -0.000000    0.000000   -0.000000
 F_ENF      = ./nfefn.data , newly opened  
 << CPU Time Consumption -- TOP   8 Subroutines (   11) >>
  no  id           subroutine name          time(sec)  r(%)    count   no(2)
   1  13             m_ES_WF_in_Rspace(1)     0.00800 29.63     440       1
   2  19           evolve_WFs_in_subspace     0.00500 18.52      10       2
   3  26              energy_eigen_values     0.00300 11.11      10       3
   4   8               m_XC_cal_potential     0.00200  7.41       2       4
   5  17                    betar_dot_Psi     0.00100  3.70      50       5
   6  18                 m_ES_Vnonlocal_W     0.00100  3.70      40       6
   7  12                    m_CD_softpart     0.00100  3.70       1       7
   8  14                    m_CD_hardpart     0.00100  3.70       1       8
 Total cputime of (   11 )-th iteration       0.02700 /     0.505 (sec.)
 ! totch =       8.00000000
 !  totch, efermi      =       8.00000000      0.2450370193  <<Postprocessing>>
 n_sub_names =    29 num_subroutines_statistics =     0
 <<Total elapsed CPU Time until now =     0.50500 (sec.)>>
 !!  F_INP = ./nfinput.data                  
tag_epsilon is not given in the inputfile <<CtrlP_rd_epsilon>>
 F_INP      = ./nfinput.data , newly opened  
 F_CNTN     = ./continue.data , newly opened  
 !ion cps and pos at the end of this job
 !ion    1    1.28250000    1.28250000    1.28250000   0.1250000   0.1250000   0.1250000
 !ion    2   -1.28250000   -1.28250000   -1.28250000  -0.1250000  -0.1250000  -0.1250000
 **** Eigen Values and Occupations ****
 ** iteration_ionic =        1, iteration_electronic =       11 **
 EFermi =       0.24503702
 ======  Energy Eigen Values in the vicinity of the Fermi energy level (Range=      2 :      7) =====
 ik =     1    -0.006985    0.084670    0.161777    0.304429    0.437658    0.438684
 ik =     2    -0.015985    0.081344    0.122025    0.323432    0.393791    0.430509
 ik =     3     0.015976    0.191706    0.191706    0.301449    0.362113    0.362113
 ik =     4     0.055037    0.133273    0.149845    0.284110    0.341955    0.456166
 ik =     5    -0.012276    0.104404    0.132140    0.268692    0.307939    0.541996
 ik =     6     0.064539    0.147071    0.203441    0.335700    0.369279    0.376927
 ik =     7     0.021842    0.109892    0.160484    0.341386    0.366935    0.420613
 ik =     8    -0.013289    0.149024    0.173819    0.318507    0.365337    0.387367
 ik =     9     0.175022    0.222125    0.222125    0.326437    0.343297    0.343297
 ik =    10     0.115773    0.183181    0.187140    0.312457    0.369348    0.399021
 ======  Occupations in the vicinity of the Fermi energy level (Range=      2 :      7) =====
 ik =     1     1.000000    1.000000    1.000000    0.000000    0.000000    0.000000
 ik =     2     1.000000    1.000000    1.000000    0.000000    0.000000    0.000000
 ik =     3     1.000000    1.000000    1.000000    0.000000    0.000000    0.000000
 ik =     4     1.000000    1.000000    1.000000    0.000000    0.000000    0.000000
 ik =     5     1.000000    1.000000    1.000000    0.000000    0.000000    0.000000
 ik =     6     1.000000    1.000000    1.000000    0.000000    0.000000    0.000000
 ik =     7     1.000000    1.000000    1.000000    0.000000    0.000000    0.000000
 ik =     8     1.000000    1.000000    1.000000    0.000000    0.000000    0.000000
 ik =     9     1.000000    1.000000    1.000000    0.000000    0.000000    0.000000
 ik =    10     1.000000    1.000000    1.000000    0.000000    0.000000    0.000000
 F_ENERG    = ./nfenergy.data , newly opened  
 F_CNTN_BIN = ./continue_bin.data , newly opened  
 F_ZAJ      = ./zaj.data , newly opened  
 F_CHGT     = ./nfchgt.data , newly opened  
  !D Writing zaj (single_precision)
 F_PWBS     = ./nfpwbs.data , newly opened  
 F_FERMI    = ./nfefermi.data , newly opened  
 <<Total CPU TIME (elapsed time) =         0.50400 (sec.)>>
 n_sub_names =    30 num_subroutines_statistics =     0
 <<Total elapsed CPU Time until now =     0.50600 (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
 
------------------------------------------------------------------------
PHASE/0 terminated at 16:28:55  13/ 4/2021 reason: 
FFFFFFF  OOOOOOO  RRRRRR    CCCCC     CCCCC   OOOOOOO  N     N  V     V 
F        O     O  R     R  C     C   C     C  O     O  NN    N  V     V 
F        O     O  R     R  C         C        O     O  N N   N  V     V 
FFFFF    O     O  RRRRRR   C         C        O     O  N  N  N  V     V 
F        O     O  R   R    C         C        O     O  N   N N   V   V  
F        O     O  R    R   C     C   C     C  O     O  N    NN    V V   
F        OOOOOOO  R     R   CCCCC     CCCCC   OOOOOOO  N     N     V    
------------------------------------------------------------------------
