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Crystalline Si †

In this example, silicon in the diamond structure (space group number of 227) with the lattice constant of 10.30 Bohr, cutoff energy of 16 Ry (GMAX=4, GMAXP=8), and nonshifted 8 x 8 x 8 k-point, is used as an example of the SCF calculation of solid with the band gap.

• 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
     227     2                         : NUM_SPACE_GROUP TYPE_BRAVIS_LATTICE
   10.30 10.30 10.30 90.00 90.00 90.00 : A B C ALPHA BETA GAMMA
      08    08    08     1     1     1 : N1 N2 N3 M1 M2 M3
       0     0                         : NCORD NINV : IWEI IMDTYP ITYP
  0.00d0      0.00d0      0.00d0    1    1    1
  0.25d0      0.25d0      0.25d0    1    1    1
      14  0.50 28.09     6     1   0.2 : TYPE 1IATOMN,ALFA,AMION,ILOC,IVAN
       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   
  0.0002    0.50D+03     0             : WIDTH FORCCR ISTRESS
  ggapbe     1                         : XCTYPE KSPIN
    2.00                               : DESTM
     102                               : NBZTYP
       4     4     4                   : DUMMY
       4     4     4                   : DUMMY
       8                               : KEG
       1                               : NEXTST    
       0                               : DUMMY
       2                               : IMSD
       0                               : EVALUATE_EKO_DIFF
       2                               : NPDOSAO
       1 
       2 
  -15.00  5.00  0.20   501
   2.400  0.20
          0.20    14
       0  0.00                         : SM_N DOPPING

• Job script (qsub.sh)

  #$ -S /bin/sh
  #$ -cwd
  #$ -pe fillup 6
  #$ -N Si
  
  #disable OPENMP parallelism
  OMP_NUM_THREADS=1
  
  # execuable of the STATE code
  ln -fs ../../src/STATE
  
  # pseudopotential data
  ln -fs ${HOME}/STATE/gncpp/pot.Si_pbe1 fort.37
   
  # launch STATE
  mpirun -np $NSLOTS ./STATE < nfinp_1 > nfout_1

• Output file (nfout_1) Convergence of the total energy can be monitored by using grep as

  grep ETOT: nfout_1

  The result is:

  ETOT:   1     -6.05513096  0.6055E+01  0.3203E-02
  ETOT:   2     -7.84016187  0.1785E+01  0.5187E-02
  ETOT:   3     -7.87270490  0.3254E-01  0.2825E-02
  ETOT:   4     -7.87351715  0.8123E-03  0.6089E-03
  ETOT:   5     -7.87355245  0.3530E-04  0.1887E-03
  ETOT:   6     -7.87355822  0.5769E-05  0.2560E-04
  ETOT:   7     -7.87355833  0.1069E-06  0.1066E-04
  ETOT:   8     -7.87355833  0.4548E-08  0.1730E-05
  ETOT:   9     -7.87355833  0.1916E-09  0.4194E-06
  ETOT:  10     -7.87355833  0.2984E-10  0.1669E-07
  ETOT:  11     -7.87355833  0.1951E-11  0.9524E-08

  Converged total energy and its components

                       TOTAL ENERGY AND ITS COMPONENTS 
                    TOTAL ENERGY     =          -7.87355833 A.U.
                     FREE ENERGY     =          -7.87355833 A.U.
                  KINETIC ENERGY     =           3.01922457 A.U.
                  HARTREE ENERGY     =           0.55014222 A.U.
                       XC ENERGY     =          -2.40098662 A.U.
                    LOCAL ENERGY     =          -0.84294976 A.U.
                 NONLOCAL ENERGY     =           0.16885288 A.U.
                    EWALD ENERGY     =          -8.36784162 A.U.
                       PC ENERGY     =           0.00000000 A.U.
                 ENTROPIC ENERGY     =           0.00000000 A.U.