第一原理分子動力学プログラム STATE Senri Wiki

bulk Mg †

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