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• 計算コードの使い方/STATE_example_en/Al へ行く。
  • 1 (2019-02-15 (金) 09:53:11)
  • 2 (2019-02-15 (金) 09:58:50)

Crystalline Al †

In this example, how to determine the equilibrium lattice constant is described. Since the stress is not yet implemented in the official version of STATE, we need to optimize the lattice parameters manually. To do so, we calculate the total energy as a function of lattice constant and obtain the one which gives the lowest total energy

• Job script (qsub_seq.sh)
  Here, instead of creating input files one by one, let us use a simple job script, which perform the job (semi-)automatically

  #$ -S /bin/sh
  #$ -cwd
  #$ -pe fillup 6
  #$ -N Al
  
  #disable OPENMP parallelism
  export OMP_NUM_THREADS=1
  
  # execuable of the STATE code
  ln -fs ${HOME}/STATE/src/state-5.6.5-rc1/src/STATE .
  
  # pseudopotential data
  ln -fs ${HOME}/STATE/gncpp/pot.Al_pbe1 fort.37
   
  # launch STATE
  for a in $(seq 7.50 0.10 7.90)
  do
  INPUT_FILE=nfinp_a${a}
  OUTPUT_FILE=nfout_a${a}
  cat > ${INPUT_FILE} << EOF
       0     0     0     0     0     0 : I_CTRL(1:6) (DUMMY)
    4.00  8.00     1     1     1       : GMAX GMAXP NTYP NATM NATM2
     221     2                         : NUM_SPACE_GROUP TYPE_BRAVIS_LATTICE
    ${a}  ${a}  ${a} 90.00 90.00 90.00 : A B C ALPHA BETA GAMMA
      12    12    12     1     1     1 : K_MESH
       0     0                         : NCORD NINV : IWEI IMDTYP ITYP
    0.00  0.00  0.00     1     0     1 : POS(1:3) IWEI IMDTYP ITYP
      13  0.50 26.98     6     1  0.20 : IATOMN ALFA AMION ILOC IVAN
       0     0     0     0     0       : ICOND INIPOS INIVEL ININOS INIACC
       0     1                         : IPRE IPRI
      30    30     0     84200.00    0 : NMD1 NMD2 LAST_ITER CPUMAXjIFSTOP
       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
  -0.0020   0.50D+03     0             : WIDTH FORCCR ISTRESS
  ggapbe     1                         : XCTYPE KSPIN
    2.00                               : DESTM
     101                               : NBZTYP
       4     4     4                   : DUMMY
       4     4     4                   : DUMMY
       6                               : KEG
       1                               : NEXTST
       0                               : DUMMY
       2                               : IMSD
       0                               : EVALUATE_EKO_DIFF
       0                               : NPDOSAO
       0  0.00                         : SM_N DOPPING
  EOF
  mpirun -np $NSLOTS ./STATE < ${INPUT_FILE} > ${OUTPUT_FILE}
  done

  After the calculations, let us use "getetot.sh" placed in the working directory to get

  7.5 -2.07149508
  7.6 -2.07210987
  7.7 -2.07223992
  7.8 -2.07193773
  7.9 -2.07125357

  Use gnuplot or whatever software to fit the total energy to any function.