* bulk Na [#w169aa7b]
入力ファイル
$ cat input_file_name
0 0 0 0 0 0
4.00000 10.0000 1 1 1 : gmax gmaxp ntyp natm natm2
229 1 : num_space_group type
7.900000 7.900000 7.900000 90.000 90.000 90.000 : a b c alpha beta gamma
12 12 12 1 1 1 : k_mesh
0 0 : ncord ninv
0.000000d0 0.000000d0 0.000000d0 1 0 1 : iwei imdtyp ityp
11 0.5000 22104.64 6 1 0.2 : type 1iatmn alph amion iloc ivan
0 0 0 0 0 : icond inipos inivel
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
-10.0002 0.50D+03 0 : width forccr istress
ggapbe 1 : xctype kspin
2.00 : destm
101 : nbztyp 0-sf 1-bk 2-sc 3-bcc 4-fcc 5-dia 6-hex
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 output_file_name | grep "[0-9]"
ETOT: 1 -0.70836409 0.7084E+00 0.1446E-03
ETOT: 2 -0.88173590 0.1734E+00 0.4949E-03
ETOT: 3 -0.89514012 0.1340E-01 0.5065E-03
ETOT: 4 -0.89513949 0.6297E-06 0.6066E-03
ETOT: 5 -0.89513844 0.1054E-05 0.5344E-03
ETOT: 6 -0.89514150 0.3060E-05 0.1768E-03
ETOT: 7 -0.89514177 0.2704E-06 0.1203E-03
ETOT: 8 -0.89514201 0.2428E-06 0.5613E-05
ETOT: 9 -0.89514201 0.9401E-09 0.7264E-06
ETOT: 10 -0.89514201 0.4537E-10 0.1178E-06
ETOT: 11 -0.89514201 0.3110E-11 0.1622E-07
ETOT: 12 -0.89514201 0.7312E-12 0.2389E-08
ETOT(Q) + SM_energy = -0.895142014661610 2.80913266047541
状態密度
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/graph/dos_Na.png,center,nolink)