第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* bulk Al [#q5234426]
入力ファイル
0 0 0 0 0 0
4.00000 08.0000 1 1 1 : GMAX, GMAXP, NTYP, NA...
221 2 : num_space_group, type
7.700000 7.700000 7.700000 90.000 90.000 90.000 : a,b,c...
12 12 12 1 1 1 : K_mesh
0 0 : NCORD, NINV, : IWEI, IMDTYP, ITYP
0.000000d0 0.000000d0 0.000000d...
13 0.5000 22104.64 6 1 0.2 : TYPE 1IATOMN,ALFA,AMIO...
0 0 0 0 0 : ICOND 0-MD, 1-CONT.MD, 2-WAVE FN,, 3-CH...
0 1 : ipre, ipri
30 30 0 84200.00 0 : nmd1,nmd2,last_iter,cp...
6 1 : SIMPLE=1,BROYD1=2,BROYD2=3,DFP=4,P...
0 20 0.60 : iter_start, KBXMIX, MIX_ALPHA
0.20 0.30 0.20 0.20 0.20 : dtim1,dtim2,dti...
300.00 4 1 0.50D-09 : dtio ,imdalg, i...
-0.0020 0.50D+03 0 : width,forccr,is...
ggapbe 1 : xctype,kspin
2.00 : destm
101 : nbztyp 0-sf, 1-bk, 2-sc, 3-bcc, 4-fcc, 5-dia, ...
4 4 4
4 4 4
6 : keg
1 : nextst(mb)
0 : 0 random numbers 1: matrix
2 : imsd 1=MSD, 2=Preconditioned
0 : evaluate_eko_diff
0 : npdosao
0 0.000 : sm_n, dopping
全エネルギー
$ grep ETOT nfout_1|grep "[0-9]"
ETOT: 1 -1.40174036 0.1402E+01 0.3896E-02
ETOT: 2 -2.05531314 0.6536E+00 0.4950E-02
ETOT: 3 -2.07219707 0.1688E-01 0.3478E-02
ETOT: 4 -2.07223606 0.3899E-04 0.7913E-03
ETOT: 5 -2.07223784 0.1774E-05 0.2419E-03
ETOT: 6 -2.07223822 0.3836E-06 0.3706E-04
ETOT: 7 -2.07223822 0.9297E-09 0.2225E-04
ETOT: 8 -2.07223822 0.1636E-08 0.1671E-05
ETOT: 9 -2.07223822 0.6461E-10 0.1688E-06
ETOT: 10 -2.07223822 0.3165E-11 0.1470E-07
ETOT: 11 -2.07223822 0.2655E-10 0.3043E-07
ETOT(Q) + SM_energy = -2.07223822170846 2.999...
終了行:
* bulk Al [#q5234426]
入力ファイル
0 0 0 0 0 0
4.00000 08.0000 1 1 1 : GMAX, GMAXP, NTYP, NA...
221 2 : num_space_group, type
7.700000 7.700000 7.700000 90.000 90.000 90.000 : a,b,c...
12 12 12 1 1 1 : K_mesh
0 0 : NCORD, NINV, : IWEI, IMDTYP, ITYP
0.000000d0 0.000000d0 0.000000d...
13 0.5000 22104.64 6 1 0.2 : TYPE 1IATOMN,ALFA,AMIO...
0 0 0 0 0 : ICOND 0-MD, 1-CONT.MD, 2-WAVE FN,, 3-CH...
0 1 : ipre, ipri
30 30 0 84200.00 0 : nmd1,nmd2,last_iter,cp...
6 1 : SIMPLE=1,BROYD1=2,BROYD2=3,DFP=4,P...
0 20 0.60 : iter_start, KBXMIX, MIX_ALPHA
0.20 0.30 0.20 0.20 0.20 : dtim1,dtim2,dti...
300.00 4 1 0.50D-09 : dtio ,imdalg, i...
-0.0020 0.50D+03 0 : width,forccr,is...
ggapbe 1 : xctype,kspin
2.00 : destm
101 : nbztyp 0-sf, 1-bk, 2-sc, 3-bcc, 4-fcc, 5-dia, ...
4 4 4
4 4 4
6 : keg
1 : nextst(mb)
0 : 0 random numbers 1: matrix
2 : imsd 1=MSD, 2=Preconditioned
0 : evaluate_eko_diff
0 : npdosao
0 0.000 : sm_n, dopping
全エネルギー
$ grep ETOT nfout_1|grep "[0-9]"
ETOT: 1 -1.40174036 0.1402E+01 0.3896E-02
ETOT: 2 -2.05531314 0.6536E+00 0.4950E-02
ETOT: 3 -2.07219707 0.1688E-01 0.3478E-02
ETOT: 4 -2.07223606 0.3899E-04 0.7913E-03
ETOT: 5 -2.07223784 0.1774E-05 0.2419E-03
ETOT: 6 -2.07223822 0.3836E-06 0.3706E-04
ETOT: 7 -2.07223822 0.9297E-09 0.2225E-04
ETOT: 8 -2.07223822 0.1636E-08 0.1671E-05
ETOT: 9 -2.07223822 0.6461E-10 0.1688E-06
ETOT: 10 -2.07223822 0.3165E-11 0.1470E-07
ETOT: 11 -2.07223822 0.2655E-10 0.3043E-07
ETOT(Q) + SM_energy = -2.07223822170846 2.999...
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