* bulk Si [#t12b0a6c]
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
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/graph/dos_Si.png,center,nolink)