第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* bulk Mg [#p182b5c9]
入力ファイル
0 0 0 0 0 0
4.0000 08.0000 1 2 2 : GMAX, GMAXP, NTYP, NA...
194 0 :number of space group,type of bravis lattice
6.10000000 6.10000000 9.60000000 90.0d0 90.0d0 120.0d0 ...
12 12 8 1 1 1 : n1 n2 n3 m1 m2 m3
0 0 : NCORD, NINV, : IWEI, IMDTYP, ITYP
0.3333333333333 0.666666666667 0.2500000000 1 0...
-0.3333333333333 -0.666666666667 -0.2500000000 1 0...
12 0.2000 51577.50 6 1 0.0 : TYPE 2IATOMN,ALFA,AMI...
0 0 0 0 0 : ICOND 0-MD, 1-CONT.MD, 2-WAVE FN,, 3...
0 1 : IPRE, IPRI
50 50 0 36000.00 0 : NMD1, NMD2, iter_la...
6 1 : SIMPLE=1,BROYD1=2,BROYD2=3,DFP=4,PULAY=5
0 30 0.6 : iter_start, kbxmix, alpha
0.2 0.3 0.20 0.20 0.20 : DTIM1, DTIM2, DTIM...
30.00 1 1 0.10D-9 : DTIO ,IMDALG, IEXPL, E...
-10.0020 0.50D+05 0 : WIDTH
ggapbe 1 : XCTYPE, NSPIN
1.00 3 : DESTM
101 : NBZTYP 0-SF, 1-BK, 2-SC, 3-BCC, 4-FCC, 5-DIA, ...
2 2 2 : NKX, NKY, NKZ
2 2 2 : NKX2,NKY2,NKZ2
8 : NEG
1 : NEXTST(MB)
0 : 0; random numbers, 1; matrix diagon
2 : imsd 1; MSD, 2; Preconditioned
0 : evaluation of eko difference.0 = no ,1...
0 : npdosao
0 0.0 : sm_n
全エネルギー
$ grep ETOT nfout_1|grep "[0-9]"
ETOT: 1 -11.69218799 0.1169E+02 0.4000E-02
ETOT: 2 -12.57326963 0.8811E+00 0.1936E-02
ETOT: 3 -12.58095505 0.7685E-02 0.1209E-02
ETOT: 4 -12.58104735 0.9230E-04 0.2853E-03
ETOT: 5 -12.58105788 0.1052E-04 0.3274E-04
ETOT: 6 -12.58105809 0.2142E-06 0.4765E-05
ETOT: 7 -12.58105820 0.1131E-06 0.2357E-05
ETOT: 8 -12.58105815 0.5512E-07 0.3018E-06
ETOT: 9 -12.58105814 0.8530E-08 0.5098E-07
ETOT: 10 -12.58105814 0.3674E-09 0.1510E-07
ETOT: 11 -12.58105814 0.4050E-09 0.3127E-08
ETOT: 12 -12.58105814 0.2002E-10 0.3806E-09
ETOT: 13 -12.58105814 0.4851E-11 0.3166E-09
ETOT: 14 -12.58105814 0.8734E-11 0.2507E-09
ETOT(Q) + SM_energy = -12.5810581399110 16.63...
終了行:
* bulk Mg [#p182b5c9]
入力ファイル
0 0 0 0 0 0
4.0000 08.0000 1 2 2 : GMAX, GMAXP, NTYP, NA...
194 0 :number of space group,type of bravis lattice
6.10000000 6.10000000 9.60000000 90.0d0 90.0d0 120.0d0 ...
12 12 8 1 1 1 : n1 n2 n3 m1 m2 m3
0 0 : NCORD, NINV, : IWEI, IMDTYP, ITYP
0.3333333333333 0.666666666667 0.2500000000 1 0...
-0.3333333333333 -0.666666666667 -0.2500000000 1 0...
12 0.2000 51577.50 6 1 0.0 : TYPE 2IATOMN,ALFA,AMI...
0 0 0 0 0 : ICOND 0-MD, 1-CONT.MD, 2-WAVE FN,, 3...
0 1 : IPRE, IPRI
50 50 0 36000.00 0 : NMD1, NMD2, iter_la...
6 1 : SIMPLE=1,BROYD1=2,BROYD2=3,DFP=4,PULAY=5
0 30 0.6 : iter_start, kbxmix, alpha
0.2 0.3 0.20 0.20 0.20 : DTIM1, DTIM2, DTIM...
30.00 1 1 0.10D-9 : DTIO ,IMDALG, IEXPL, E...
-10.0020 0.50D+05 0 : WIDTH
ggapbe 1 : XCTYPE, NSPIN
1.00 3 : DESTM
101 : NBZTYP 0-SF, 1-BK, 2-SC, 3-BCC, 4-FCC, 5-DIA, ...
2 2 2 : NKX, NKY, NKZ
2 2 2 : NKX2,NKY2,NKZ2
8 : NEG
1 : NEXTST(MB)
0 : 0; random numbers, 1; matrix diagon
2 : imsd 1; MSD, 2; Preconditioned
0 : evaluation of eko difference.0 = no ,1...
0 : npdosao
0 0.0 : sm_n
全エネルギー
$ grep ETOT nfout_1|grep "[0-9]"
ETOT: 1 -11.69218799 0.1169E+02 0.4000E-02
ETOT: 2 -12.57326963 0.8811E+00 0.1936E-02
ETOT: 3 -12.58095505 0.7685E-02 0.1209E-02
ETOT: 4 -12.58104735 0.9230E-04 0.2853E-03
ETOT: 5 -12.58105788 0.1052E-04 0.3274E-04
ETOT: 6 -12.58105809 0.2142E-06 0.4765E-05
ETOT: 7 -12.58105820 0.1131E-06 0.2357E-05
ETOT: 8 -12.58105815 0.5512E-07 0.3018E-06
ETOT: 9 -12.58105814 0.8530E-08 0.5098E-07
ETOT: 10 -12.58105814 0.3674E-09 0.1510E-07
ETOT: 11 -12.58105814 0.4050E-09 0.3127E-08
ETOT: 12 -12.58105814 0.2002E-10 0.3806E-09
ETOT: 13 -12.58105814 0.4851E-11 0.3166E-09
ETOT: 14 -12.58105814 0.8734E-11 0.2507E-09
ETOT(Q) + SM_energy = -12.5810581399110 16.63...
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