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*Crystalline Na [#k131b997]
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
 $ 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.