* 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, NATM, NATM2 194 0 :number of space group,type of bravis lattice 6.10000000 6.10000000 9.60000000 90.0d0 90.0d0 120.0d0 :a,b,c,alpha,belta,gamma 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 1 -0.3333333333333 -0.666666666667 -0.2500000000 1 0 1 12 0.2000 51577.50 6 1 0.0 : TYPE 2IATOMN,ALFA,AMION,ILOC,IVAN 0 0 0 0 0 : ICOND 0-MD, 1-CONT.MD, 2-WAVE FN,, 3-CHARGE DEN. 0 1 : IPRE, IPRI 50 50 0 36000.00 0 : NMD1, NMD2, iter_last, CPUMAX, ifstop 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, DTIM3, DTIM4, dtim_last 30.00 1 1 0.10D-9 : DTIO ,IMDALG, IEXPL, EDELTA -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, 6-HEX 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 = yes 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 16.6354080842961