第一原理分子動力学プログラム STATE Senri Wiki

bulk Si †

入力ファイル

0 0 0 0 0 0
4.00000 8.0000 1 2 2                               : gmax gmaxp ntyp natm natm2
227 2                                              : num_space_group, type
10.300000 10.300000 10.300000 90.000 90.000 90.000 : a b c alpha beta gamma
8 8 8 1 1 1                                        : K_mesh
0 0                                                : NCORD, NINV,   
0.000000d0 0.000000d0 0.000000d0 1 0 1             : iwei imdtyp ityp
0.250000d0 0.250000d0 0.250000d0 1 0 1
14 0.5000 22104.64 6 1 0.2                         : type 1iatomn alph amion iloc ivan
0 0 0 0 0                                          : icond
0 1                                                : ipre ipri
20 20 0 84200.00 0                                 : nmd1,nmd2,last_iter,cpumax,ifstop
6 1                                                : SIMPLE=1 BROYD1=2 BROYD2=3 DFP=4 PULAY=5
0 20 0.60                                          : iter_start kbxmix mix_alpha
0.20 0.30 0.20 0.20 0.20                           : dtim1 dtim2 dtim3 dtim4 dtim
300.00 4 1 0.50D-09                                : dtio imdalg iexpl edelta
0.0002 0.50D+03 0                                  : width,forccr,istress
ggapbe 1                                           : xctype kspin
2.00                                               : destm
102                                                : nbztyp
4 4 4
4 4 4
8                                                  : keg
1                                                  : nextst(mb)
0                                                  : 0 random numbers 1: matrix
2                                                  : imsd  1=MSD, 2=Preconditioned
0                                                  : evaluate_eko_diff
2                                                  : npdosao
1
2
-15.00 5.00 0.20 501
2.40000 0.200000
0.20000 14
0 0.000                                            : sm_n, dopping

全エネルギー (STATE 5.5.4)

$ grep ETOT nfout_1|grep "[0-9]"
ETOT:   1     -6.05513096  0.6055E+01  0.3203E-02
ETOT:   2     -7.84016187  0.1785E+01  0.5187E-02
ETOT:   3     -7.87231339  0.3215E-01  0.4958E-02
ETOT:   4     -7.87104443  0.1269E-02  0.7360E-02
ETOT:   5     -7.87349446  0.2450E-02  0.1621E-02
ETOT:   6     -7.87346273  0.3172E-04  0.8824E-03
ETOT:   7     -7.87349415  0.3142E-04  0.7054E-03
ETOT:   8     -7.87354083  0.4668E-04  0.3465E-03
ETOT:   9     -7.87354450  0.3667E-05  0.3106E-03
ETOT:  10     -7.87355829  0.1379E-04  0.1595E-04
ETOT:  11     -7.87355832  0.3059E-07  0.7300E-05
ETOT:  12     -7.87355832  0.1851E-08  0.7595E-05
ETOT:  13     -7.87355833  0.8239E-08  0.6669E-06
ETOT:  14     -7.87355833  0.7257E-10  0.1328E-06
ETOT:  15     -7.87355833  0.1523E-11  0.2841E-07
ETOT:  16     -7.87355833  0.4707E-13  0.3858E-07
   ETOT(Q) + SM_energy =  -7.87355833071381        8.00000000000000

状態密度