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  • 1 (2019-02-14 (木) 22:48:11)
  • 2 (2019-02-14 (木) 23:00:20)

Crystalline Ni †

In this example, SCF calculation of Ni in the fcc structure (space group number of 221) is performed. A lattice constant of 6.70 Bohr, cutoff energies of 25 Ry (GMAX=5) and 225 Ry (GMAXP=25) and nonshifted 12 x 12 x 12 k-point mesh is used. Methefessel-Paxton smearing (WIDTH=-0.002) with the smearing width of 0.002 Hartree is used.

• Input file (nfinp_1)

       0     0     0     0     0     0
    5.00 15.00     1     1     1       : GMAX GMAXP NTYP NATM NATM2
     221     2                         : num_space_group, type
    6.70  6.70  6.70 90.00 90.00 90.00 : a,b,c,alpha,beta,gamma
      12    12    12     1     1     1 : K_mesh
       0     0                         : NCORD NINV
    0.00  0.00  0.00     1     0     1 : CPS(1:3) IWEI IMDTYP ITYP
      28  0.50 58.69     6     1   0.1 : 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,cpumax,ifstop
       6     1                         : WAY_MIX MIX_WHAT
       0    20  0.30                   : 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
  -0.002    0.50D+03     0             : width,forccr,istress
  ggapbe     2                         : xctype,kspin
    2.00                               : destm
     101                               : nbztyp
       4     4     4                   : dummy
       4     4     4                   : dummy
      10                               : keg
       1                               : nextst
       0                               : dummy
       2                               : imsd
       0                               : evaluate_eko_diff
       1                               : npdosao
       1
  -15.00  5.00  0.20   501
       2.40000    0.200000
       0.20000    14
       0  0.00                         : sm_n, dopping

• Job script (qsub.sh)

  #$ -S /bin/sh
  #$ -cwd
  #$ -pe fillup 6
  #$ -N Ni
  
  #disable OPENMP parallelism
  OMP_NUM_THREADS=1
  
  # execuable of the STATE code
  ln -fs ../../src/STATE
  
  # pseudopotential data
  ln -fs ${HOME}/STATE/gncpp/pot.Ni_pbe4 fort.37
   
  # launch STATE
  mpirun -np $NSLOTS ./STATE < nfinp_1 > nfout_1

• Output file (nfout_1)
  Monitor the convergence of the SCF calculation: Note that in the case of the smearing method, free energy (e-T*S) instead of total energy is the variational quantity. Thus we monitor free energy (FTOT), instead of total energy as

  grep FTOT: nfout_1

  The result is:

  FTOT:   1    -48.03422182  0.4803E+02  0.1740E-01
  FTOT:   2    -48.09019134  0.5597E-01  0.2913E-01
  FTOT:   3    -48.35446197  0.2643E+00  0.4213E-02
  FTOT:   4    -48.35583377  0.1372E-02  0.3191E-02
  FTOT:   5    -48.35596669  0.1329E-03  0.2878E-02
  FTOT:   6    -48.35602991  0.6322E-04  0.3500E-02
  FTOT:   7    -48.35607610  0.4619E-04  0.2013E-02
  FTOT:   8    -48.35607759  0.1490E-05  0.1434E-02
  FTOT:   9    -48.35608861  0.1102E-04  0.3847E-03
  FTOT:  10    -48.35609075  0.2137E-05  0.1860E-03
  FTOT:  11    -48.35609115  0.4076E-06  0.6846E-04
  FTOT:  12    -48.35609122  0.6508E-07  0.4412E-05
  FTOT:  13    -48.35609122  0.4191E-08  0.4316E-05
  FTOT:  14    -48.35609122  0.4136E-09  0.7494E-06
  FTOT:  15    -48.35609122  0.2350E-10  0.2593E-06
  FTOT:  16    -48.35609122  0.3081E-10  0.5970E-07
  FTOT:  17    -48.35609122  0.1107E-10  0.3456E-07
  FTOT:  18    -48.35609122  0.7724E-11  0.2828E-07
  FTOT:  19    -48.35609122  0.8050E-11  0.9248E-08

  Converged total energy and its component

                       TOTAL ENERGY AND ITS COMPONENTS 
                    TOTAL ENERGY     =         -48.35609278 A.U.
                     FREE ENERGY     =         -48.35609122 A.U.
                  KINETIC ENERGY     =           6.24644478 A.U.
                  HARTREE ENERGY     =          10.91944385 A.U.
                       XC ENERGY     =         -18.07799811 A.U.
                    LOCAL ENERGY     =          -8.92883570 A.U.
                 NONLOCAL ENERGY     =          -4.29975899 A.U.
                    EWALD ENERGY     =         -34.21538861 A.U.
                       PC ENERGY     =           0.00000000 A.U.
                 ENTROPIC ENERGY     =           0.00000155 A.U.

  We can see that (electronic) entropic contribution ("ENTROPIC ENERGY") is non-zero, because of the smearing and thus the free energy is slightly different from the total energy, but the difference should be small as long as the Methefessel-Paxton smearing (first-order Hermite-Gaussian) and small width are used.