- 追加された行はこの色です。
- 削除された行はこの色です。
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#freeze
*Crystalline Silicon [#ef76abe6]
- to show how to do crystal calculation
**Example [#f8f5262d]
-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.