Crystalline Si

In this example, silicon in the diamond structure (space group number of 227) with the lattice constant of 10.30 Bohr, cutoff energy of 16 Ry (GMAX=4, GMAXP=8), and nonshifted 8 x 8 x 8 k-point, is used as an example of the SCF calculation of solid with the band gap.

  • Input file (nfinp_1)
         0     0     0     0     0     0 : I_CTRL(1:6) (DUMMY)
      4.00  8.00     1     2     2       : GMAX, GMAXP, NTYP, NATM, NATM2
       227     2                         : NUM_SPACE_GROUP TYPE_BRAVIS_LATTICE
     10.30 10.30 10.30 90.00 90.00 90.00 : A B C ALPHA BETA GAMMA
        08    08    08     1     1     1 : N1 N2 N3 M1 M2 M3
         0     0                         : NCORD NINV : IWEI IMDTYP ITYP
    0.00d0      0.00d0      0.00d0    1    1    1
    0.25d0      0.25d0      0.25d0    1    1    1
        14  0.50 28.09     6     1   0.2 : TYPE 1IATOMN,ALFA,AMION,ILOC,IVAN
         0     0     0     0     0       : ICOND INIPOS INIVEL ININOS INIACC
         0     1                         : IPRE IPRI 
        20    20     0    84200.00     0 : NMD1 NMD2 LAST_ITER CPUMAX IFSTOP
         6     1                         : WAY_MIX MIX_WHAT
         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   
    0.0002    0.50D+03     0             : WIDTH FORCCR ISTRESS
    ggapbe     1                         : XCTYPE KSPIN
      2.00                               : DESTM
       102                               : NBZTYP
         4     4     4                   : DUMMY
         4     4     4                   : DUMMY
         8                               : KEG
         1                               : NEXTST    
         0                               : DUMMY
         2                               : IMSD
         0                               : EVALUATE_EKO_DIFF
         2                               : NPDOSAO
         1 
         2 
    -15.00  5.00  0.20   501
     2.400  0.20
            0.20    14
         0  0.00                         : SM_N DOPPING
  • Job script (qsub.sh)
    #$ -S /bin/sh
    #$ -cwd
    #$ -pe fillup 6
    #$ -N Si
    
    #disable OPENMP parallelism
    OMP_NUM_THREADS=1
    
    # execuable of the STATE code
    ln -fs ../../src/STATE
    
    # pseudopotential data
    ln -fs ${HOME}/STATE/gncpp/pot.Si_pbe1 fort.37
     
    # launch STATE
    mpirun -np $NSLOTS ./STATE < nfinp_1 >nfout_1
トップ   新規 一覧 単語検索 最終更新   ヘルプ   最終更新のRSS