C2H4

In this example, how to optimize the geometry of a molecule is described. A C2H4 molecule is placed in a cubic box of the cell edges of 12 Bohrs with the cutoff energies of 25 and 225 Ry for the wave functions and the augmentation charge, respectively. The Brillouin zone is sampled with the Gamma [(0,0,0)] point. GDIIS (IMDALG=4) with the time step of 300 atomic unit is used.

  • Input file (nfinp_1)
         0     0     0     0     0     0
      5.00 15.00     2     6     6       : GMAX GMAXP NTYP NATM NATM2
         1     0                         : num_space_group type_bravis_lattice
     12.00 12.00 12.00  90.0  90.0  90.0 : a b c alpha,beta,gamma
         1     1     1     1     1     1 : n1 n2 n3 m1 m2 m3
         1     0                         : NCORD NINV  : IWEI, IMDTYP, ITYP
        1.2627229833    0.0000000000    0.0000000000  1  1  1
        2.3483288468    1.7534586685    0.0000000000  1  1  2
        2.3483288468   -1.7534586685    0.0000000000  1  1  2
       -1.2627229833    0.0000000000    0.0000000000  1  1  1
       -2.3483288468    1.7534586685    0.0000000000  1  1  2
       -2.3483288468   -1.7534586685    0.0000000000  1  1  2
         6  0.15      12.010     3     1  0.d0 : TYPE 1IATOMN,ALFA,AMION,ILOC,IVAN
         1  0.15       1.008     3     1  0.d0 : TYPE 2IATOMN,ALFA,AMION,ILOC,IVAN
         0     0     0     0     0             : ICOND inipos inivel ininos iniacc
         0     1                         : IPRE IPRI
       100   200     0    57200.00     0 : NMD1 NMD2 iter_last CPUMAX ifstop
         3     1                         : WAY_MIX MIX_WHAT
         0     8   0.8                   : starting_mixing kbxmix alpha
      0.60  0.50  0.60  0.70  1.00       : DTIM1 DTIM2 DTIM3 DTIM4 dtim_last
    300.00     4     1    0.10D-08       : DTIO IMDALG IEXPL EDELTA
    0.0010    0.05D-02     0             : WIDTH FORCCR ISTRESS
    ggapbe           1                   : XCTYPE  nspin
      1.00     3                         : destm  n_stm
       102                               : NBZTYP
         0     0     0                   : NKX  NKY  NKZ
         0     0     0                   : NKX2 NKY2 NKZ2
        10                               : NEG
         1                               : NEXTST
         0                               : DUMMY
         2                               : imsd
         0                               : evaluate_eko_diff
         0                               : npdosao
         0   0.0
  • Job script (qsub.sh)
    #$ -S /bin/sh
    #$ -cwd
    #$ -pe fillup 6
    #$ -N C2H4
    
    #disable OPENMP parallelism
    setenv OMP_NUM_THREADS 1
    
    # execuable of the STATE code
    ln -fs ../../src/STATE
    #ln -fs ${HOME}/STATE/src/STATE
    
    # pseudopotential data
    ln -fs ${HOME}/STATE/gncpp/pot.C_pbe3 fort.37
    ln -fs ${HOME}/STATE/gncpp/pot.H_lda3 fort.38
     
    # launch STATE
    for j in 1
    do
    mpirun -np $NSLOTS ./STATE < nfinp_${j} > nfout_${j}
    done
  • Output file (nfout_1)
    To monitor the convergence of geometry optimization, we search the maximum force ('f_max') by
    $ grep -Al f_max nfout
    to get
       NIT     TotalEnergy     f_max     f_rms      edel      vdel      fdel
         1    -13.90231646  0.001395  0.001300  0.32D-09  0.80D-07  0.32D-09
    --
       NIT     TotalEnergy     f_max     f_rms      edel      vdel      fdel
         2    -13.90233259  0.002005  0.001351  0.43D-10  0.45D-07  0.43D-10
    --
       NIT     TotalEnergy     f_max     f_rms      edel      vdel      fdel
         3    -13.90233634  0.002190  0.001348  0.11D-08  0.13D-06  0.11D-08
    --
       NIT     TotalEnergy     f_max     f_rms      edel      vdel      fdel
         4    -13.90234327  0.000451  0.000368  0.17D-08  0.14D-06  0.17D-08
    STATE is terminated when f_max becomes smaller than the force criterion (FORCCR). The final geometry is printed in the GEOMETRY file.
トップ   編集 凍結 差分 バックアップ 添付 複製 名前変更 リロード   新規 一覧 単語検索 最終更新   ヘルプ   最終更新のRSS
Last-modified: 2019-11-28 (木) 21:49:57 (12d)