第一原理分子動力学プログラム STATE Senri Wiki

Crystalline Silicon †

• to show how to do crystal calculation

Example †

• Input file for the calculation using (8x8x8) unshifted k-point grid and tetrahedron method for the Brillouine zone integration.

 0 0 0 0 0 0
 4.0  8.0  1  2  2                   : GMAX, GMAXP, NTYP, NATM, NATM2
 227   2                             : NUM_SPACE_GROUP, TYPE
 10.30 10.30 10.30  90.0  90.0  90.0 : a,b,c,alpha,beta,gamma
     8     8     8     1     1     1 : knx,kny,knz, k-point shift
   0   0                             : NCORD, NINV
   0.0000000    0.000000    0.000000  1 1001  1
   0.2500000    0.250000    0.250000  1 1001  1
 14  0.1500  26.08600 1 1 0.d0  : TYPE 1IATOMN,ALFA,AMION,ILOC,IVAN
 0 0 0 0 0                      : ICOND INIPOS INIVEL ININOS INIACC
 0 1                            : IPRE, IPRI
  200  200    0  3600.0 0       : NMD1, NMD2, iter_last, CPUMAX,ifstop
    3   1                       : MIXWAY MIX_WHAT
    0   20  0.8                 : ITER_START, KBXMIX, MIX_ALPHA
  0.60  0.50  0.60  0.70  1.00  : DTIM1, DTIM2, DTIM3, DTIM4, dtim_last
 30.00  2  1  0.10D-08  1.d-06  : DTIO ,IMDALG, iexpl, EDELTA
-10.1000      0.10D+02  0       : WIDTH,FORCCR,istress
ggapbe          1               : XCTYPE, NSPIN
   1.00                         : DESTM
102                             : NBZTYP
    0   0   0                   : NKX, NKY, NKZ  (dummy)
    0   0   0                   : NKX2,NKY2,NKZ2 (dummy)
    8                           : NEG
        2                       : NEXTST
        0                       : (dummy)
        2                       : IMSD
        0                       : EVALUATE_EKO_DIFF
        0                       : NPDOSAO
        0  0.0                  : (dummy)

NOTE: for the total energy calculation, shifted (4x4x4) or (6x6x6) Monkhorst-Pack special k-point set is sufficient. In this case tetrahedron integration method should be switched off.