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• 計算コードの使い方/STATE_example_en/C2H4 へ行く。
  • 1 (2019-02-14 (木) 23:07:45)
  • 2 (2019-02-14 (木) 23:15:29)

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.