Crystalline Na

In this example, SCF calculation of sodium in the bcc structure (space group number of 229) is performed. A lattice constant of 7.90 Bohr, cutoff energies of 16 Ry (GMAX=4) and 100 Ry (GMAXP=10) for the wave functions and the charge density, and nonshifted 12 x 12 x 12 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 10.00     1     1     1       : GMAX GMAXP NTYP NATM NATM2
       229     1                         : NUM_SPACE_GROUP TYPE_BARAVIS_LATTICE
      7.90  7.90  7.90 90.00 90.00 90.00 : A B C ALPHA BETA GAMMA
        12    12    12     1     1     1 : N1 N2 N3 M1 M2 M3
         0     0                         : NCORD NINV,   : IWEI IMDTYP ITYP
      0.00  0.00  0.00     1     0     1
        11  0.50 22.99     6     1   0.2 : IATOMN ALFA AMION ILOC IVAN
         0     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
    -10.0002  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
  • Job script (qsub.sh)
    #$ -S /bin/sh
    #$ -cwd
    #$ -pe fillup 6
    #$ -N Na
    
    #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     -0.70836409  0.7084E+00  0.1446E-03
    ETOT:   2     -0.88173590  0.1734E+00  0.4949E-03
    ETOT:   3     -0.89514126  0.1341E-01  0.2566E-03
    ETOT:   4     -0.89514200  0.7358E-06  0.4164E-04
    ETOT:   5     -0.89514201  0.1375E-07  0.7103E-05
    ETOT:   6     -0.89514201  0.1805E-08  0.5763E-06
    ETOT:   7     -0.89514201  0.1652E-10  0.6293E-07
    ETOT:   8     -0.89514201  0.2533E-11  0.4071E-07
    ETOT:   9     -0.89514201  0.1705E-11  0.5460E-08
    Converged total energy and its components are:
                         TOTAL ENERGY AND ITS COMPONENTS 
                      TOTAL ENERGY     =          -0.89514201 A.U.
                       FREE ENERGY     =          -0.89514201 A.U.
                    KINETIC ENERGY     =           0.08330134 A.U.
                    HARTREE ENERGY     =           0.00060338 A.U.
                         XC ENERGY     =          -0.83313038 A.U.
                      LOCAL ENERGY     =           0.04335853 A.U.
                   NONLOCAL ENERGY     =           0.04105634 A.U.
                      EWALD ENERGY     =          -0.23033123 A.U.
                         PC ENERGY     =           0.00000000 A.U.
                   ENTROPIC ENERGY     =           0.00000000 A.U.
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Last-modified: 2019-11-28 (木) 21:47:29 (12d)