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Si2のスーパーセルのband計算

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Si2のスーパーセルのband計算

Posted by 蔣 毅男 at July 18. 2018

こんにちは!

千葉大学院融合理工学府基幹工学専攻の蔣と申します。

Si2の3x3x3スーパーセルのscf計算終わったから、bandを計算してみったんですが、以下のところで止まってしまいます。

原因は何でしょうか

Last login: Wed Jul 18 22:42:08 2018 from gateway
tail -f "/home/asms/tutorial/Si2/si2-3-3-3/band-si2-3-3-3//output003"
[asms@localhost ~]$ tail -f "/home/asms/tutorial/Si2/si2-3-3-3/band-si2-3-3-3//o utput003"
TOTCH (total charge) = 0.216000000000D+03
!PP modnrm = 0 (SKIP)
!! total ionic_charge is 0.0000000000000000 e
!! extra charge is -0.0000000000000000 e
Charge density initialization: Gauss distrib func

------------------------
nk_in_the_process = 1
iteration_electronic = 0
!kp nk, kv3, kv3_ek = 1 155 0
Last login: Wed Jul 18 22:43:55 2018 from gateway
tail -f "/home/asms/tutorial/Si2/si2-3-3-3/band-si2-3-3-3//output004"
[asms@localhost ~]$ tail -f "/home/asms/tutorial/Si2/si2-3-3-3/band-si2-3-3-3//o utput004"
!pwbs 74 [ 3216 : 3287 ] 72 2.97220789 2.97220789
!pwbs ngshell_range_G
!pwbs ngshell_G, range1 - range2, nelement, gr1, gr2
!pwbs 1 [ 1 : 1 ] 1 0.00000000 0.00000000
!pwbs 2 [ 2 : 9 ] 8 0.35356713 0.35356713
!pwbs 3 [ 10 : 15 ] 6 0.40826415 0.40826415
!pwbs 4 [ 16 : 27 ] 12 0.57737270 0.57737270
!pwbs 5 [ 28 : 51 ] 24 0.67702950 0.67702950
!pwbs ..........
!pwbs 70 [ 2976 : 3071 ] 96 2.90843439 2.90843439
!pwbs 71 [ 3072 : 3119 ] 48 2.91558923 2.91558923
!pwbs 72 [ 3120 : 3143 ] 24 2.94403467 2.94403467
!pwbs 73 [ 3144 : 3215 ] 72 2.96518968 2.96518968
!pwbs 74 [ 3216 : 3287 ] 72 2.97220789 2.97220789
! iba( 1) = 3306, nbase( 3306, 1) = 3861
! iba( 2) = 3306, nbase( 3306, 2) = 3861
! iba( 3) = 3306, nbase( 3306, 3) = 3861
! iba( 4) = 3310, nbase( 3310, 4) = 3789
! ......
! iba( 152) = 3335, nbase( 3335, 152) = 3383
! iba( 153) = 3335, nbase( 3335, 153) = 3383
! iba( 154) = 3335, nbase( 3335, 154) = 3383
! iba( 155) = 1644, nbase( 1644, 155) = 3287
_INCLUDE_EXX_ is defined
F_POT(nfpp) = ../../../../data/pseudopotential/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 = -0.142491979549
!PP etot1 = -0.009606326842
!PP TOTAL ENERGY CORRECTION FROM PS = -0.9606326842D-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 = 2.166667 aamin = 13.000000
! kg = 26469
newldg = 20875
Ewald sum = -0.226812549227D+03
TOTCH (total charge) = 0.216000000000D+03
!PP modnrm = 0 (SKIP)
!! total ionic_charge is 0.0000000000000000 e
!! extra charge is -0.0000000000000000 e
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 12 48
ia_i, ia_f, msize = 13 24 48
ia_i, ia_f, msize = 25 36 48
ia_i, ia_f, msize = 37 48 48
ia_i, ia_f, msize = 49 54 24
mype = 0 msizemax, natm_redmax = 48 12

------------------------
nk_in_the_process = 1
iteration_electronic = 0
!kp nk, kv3, kv3_ek = 1 155 0

Re: Si2のスーパーセルのband計算

Posted by 宇佐見護 at July 26. 2018

バンド構造図を作成する際には電荷密度固定計算を実行します。

事前のSCF計算で求めた電荷密度を利用して計算しますので、計算の出力(output000など)に

 

 Charge density initialization: Gauss distrib func

 

と書き出されているのは、操作手順が間違っているように思われます。

Si2などのサンプルを利用して、計算手順を再度確認いただくと良いかも知れません。

Re: Si2のスーパーセルのband計算

Posted by Lainiwakuraa at May 15. 2019

バンド構造図を作

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