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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.