第一原理分子動力学プログラム STATE Senri Wiki

bulk Al †

入力ファイル

  0  0  0  0  0   0
   4.00000 08.0000   1   1   1   : GMAX, GMAXP, NTYP, NATM, NATM2
   221    2         : num_space_group, type
 7.700000 7.700000 7.700000 90.000 90.000 90.000 : a,b,c,alpha,beta,gamma
    12  12  12  1  1  1   : K_mesh
    0   0   : NCORD, NINV,   : IWEI, IMDTYP, ITYP
       0.000000d0          0.000000d0          0.000000d0    1  0  1
   13  0.5000  22104.64 6 1 0.2 : TYPE 1IATOMN,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
    30   30    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
    -0.0020  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 nfout_1|grep "[0-9]"
ETOT:   1     -1.40174036  0.1402E+01  0.3896E-02
ETOT:   2     -2.05531314  0.6536E+00  0.4950E-02
ETOT:   3     -2.07219707  0.1688E-01  0.3478E-02
ETOT:   4     -2.07223606  0.3899E-04  0.7913E-03
ETOT:   5     -2.07223784  0.1774E-05  0.2419E-03
ETOT:   6     -2.07223822  0.3836E-06  0.3706E-04
ETOT:   7     -2.07223822  0.9297E-09  0.2225E-04
ETOT:   8     -2.07223822  0.1636E-08  0.1671E-05
ETOT:   9     -2.07223822  0.6461E-10  0.1688E-06
ETOT:  10     -2.07223822  0.3165E-11  0.1470E-07
ETOT:  11     -2.07223822  0.2655E-10  0.3043E-07
   ETOT(Q) + SM_energy =  -2.07223822170846        2.99999999999999