Input file (nfinp_1)
0 0 0 0 0 0
5.00 15.00 1 1 1 : GMAX GMAXP NTYP NATM NATM2
221 2 : num_space_group, type
6.70 6.70 6.70 90.00 90.00 90.00 : a,b,c,alpha,beta,gamma
12 12 12 1 1 1 : K_mesh
0 0 : NCORD NINV
0.00 0.00 0.00 1 0 1 : CPS(1:3) IWEI IMDTYP ITYP
28 0.50 58.69 6 1 0.1 : IATOMN,ALFA,AMION,ILOC,IVAN
0 0 0 0 0 : ICOND INIPOS INIVEL ININOS INIACC
0 1 : ipre, ipri
30 30 0 84200.00 0 : nmd1,nmd2,last_iter,cpumax,ifstop
6 1 : WAY_MIX MIX_WHAT
0 20 0.30 : 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
-0.002 0.50D+03 0 : width,forccr,istress
ggapbe 2 : xctype,kspin
2.00 : destm
101 : nbztyp
4 4 4 : dummy
4 4 4 : dummy
10 : keg
1 : nextst
0 : dummy
2 : imsd
0 : evaluate_eko_diff
1 : npdosao
1
-15.00 5.00 0.20 501
2.40000 0.200000
0.20000 14
0 0.00 : sm_n, dopping![[PukiWiki]](image/logo_state-senri3_80x80.png "[PukiWiki]"){kind=logo}
