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Crystalline Mg †

Crystalline Na †

In this example, SCF calculation of Mg in the hcp structure (space group number of 194) is performed. A lattice constants of 6.10 and 9.60 Bohr, cutoff energies of 16 Ry (GMAX=4) and nonshifted 12 x 12 x 8 k-point is used. The tetrahedron method (WIDTH=-10.0002 <-10.0) is used.

• 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
     194     0                         : NUM_SPACE_GROUP TYPE_BRAVIS_LATTICE
    6.10  6.10  9.60  90.0  90.0 120.0 : A B C ALPHA BELTA GAMMA
      12    12     8     1     1     1 : N1  N2  N3   M1   M2   M3
       0     0                         : NCORD  NINV :IWEI IMDTYP ITYP
       0.3333333333333  0.666666666667  0.2500000000  1  0  1
      -0.3333333333333 -0.666666666667 -0.2500000000  1  0  1
      12  0.20 24.31     6     1   0.0 : IATOMN ALFA AMION ILOC IVAN
       0     0     0     0     0       : ICOND INIPOS INIVEL ININOS INIACC
       0     1                         : IPRE IPRI
      50    50     0    36000.00     0 : NMD1 NMD2 ITER_LAST CPUMAX IFSTOP
       6     1                         : WAY_MIX MIX_WHAT
       0    30   0.6                   : ITER_START KBXMIX ALPHA
     0.2   0.3  0.20  0.20  0.20       : DTIM1 DTIM2 DTIM3 DTIM4 DTIM_LAST
   30.00     1     1     0.10D-9       : DTIO IMDALG IEXPL EDELTA
   -10.0020  0.50D+05        0         : WIDTH
  ggapbe     1                         : XCTYPE NSPIN
    1.00     3                         : DESTM
     101                               : NBZTYP
       2     2     2                   : NKX  NKY  NKZ (DUMMY)
       2     2     2                   : NKX2 NKY2 NKZ2(DUMMY)
       8                               : NEG
       1                               : NEXTST(MB)
       0                               : DUMMY
       2                               : IMSD
       0                               : EVALUATE_EKO_DIFF
       0                               : NPDOSAO
       0  0.0                          : SM_N

• Job script (qsub.sh)

  #$ -S /bin/sh
  #$ -cwd
  #$ -pe fillup 6
  #$ -N Mg
  
  #disable OPENMP parallelism
  export OMP_NUM_THREADS=1
  
  # execuable of the STATE code
  ln -fs ../../src/STATE
  
  # pseudopotential data
  ln -fs ${HOME}/STATE/gncpp/pot.Na_pbe2 fort.37
   
  # launch STATE
  mpirun -np $NSLOTS ./STATE < nfinp_1 >nfout_1

• Output file (nfout_1)
  Use grep to monitor the convergence of the total energy

  grep ETOT: nfout_1

  The result is:

  ETOT:   1    -11.69218799  0.1169E+02  0.4000E-02
  ETOT:   2    -12.57326963  0.8811E+00  0.1936E-02
  ETOT:   3    -12.58097106  0.7701E-02  0.9814E-03
  ETOT:   4    -12.58105558  0.8451E-04  0.6903E-04
  ETOT:   5    -12.58105821  0.2634E-05  0.1438E-04
  ETOT:   6    -12.58105817  0.4680E-07  0.1344E-05
  ETOT:   7    -12.58105814  0.2291E-07  0.4425E-06
  ETOT:   8    -12.58105814  0.2388E-08  0.3259E-07
  ETOT:   9    -12.58105814  0.1667E-09  0.5973E-08
  ETOT:  10    -12.58105814  0.1011E-09  0.1166E-08
  ETOT:  11    -12.58105814  0.1203E-10  0.2957E-09

  Converged total energy and its components are:

                       TOTAL ENERGY AND ITS COMPONENTS 
                    TOTAL ENERGY     =         -12.58105814 A.U.
                     FREE ENERGY     =         -12.58105814 A.U.
                  KINETIC ENERGY     =           0.69067813 A.U.
                  HARTREE ENERGY     =           0.00505899 A.U.
                       XC ENERGY     =         -11.74192145 A.U.
                    LOCAL ENERGY     =           0.59856935 A.U.
                 NONLOCAL ENERGY     =           0.01827338 A.U.
                    EWALD ENERGY     =          -2.15171654 A.U.
                       PC ENERGY     =           0.00000000 A.U.
                 ENTROPIC ENERGY     =           0.00000000 A.U.