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*Crystalline Mg [#q53d7029]
*Crystalline Na [#k131b997]
In this example, SCF calculation of Mg in the hcp structure (space group number of 194) is performed.
A lattice constants of 6.10 and 9.60 Bohr, cutoff energies of 16 Ry (GMAX=4) and nonshifted 12 x 12 x 8 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  8.00     1     2     2       : GMAX GMAXP NTYP NATM NATM2
    194     0                         : NUM_SPACE_GROUP TYPE_BRAVIS_LATTICE
   6.10  6.10  9.60  90.0  90.0 120.0 : A B C ALPHA BELTA GAMMA
     12    12     8     1     1     1 : N1  N2  N3   M1   M2   M3
      0     0                         : NCORD  NINV :IWEI IMDTYP ITYP
      0.3333333333333  0.666666666667  0.2500000000  1  0  1
     -0.3333333333333 -0.666666666667 -0.2500000000  1  0  1
     12  0.20 24.31     6     1   0.0 : IATOMN ALFA AMION ILOC IVAN
      0     0     0     0     0       : ICOND INIPOS INIVEL ININOS INIACC
      0     1                         : IPRE IPRI
     50    50     0    36000.00     0 : NMD1 NMD2 ITER_LAST CPUMAX IFSTOP
      6     1                         : WAY_MIX MIX_WHAT
      0    30   0.6                   : ITER_START KBXMIX ALPHA
    0.2   0.3  0.20  0.20  0.20       : DTIM1 DTIM2 DTIM3 DTIM4 DTIM_LAST
  30.00     1     1     0.10D-9       : DTIO IMDALG IEXPL EDELTA
  -10.0020  0.50D+05        0         : WIDTH
 ggapbe     1                         : XCTYPE NSPIN
   1.00     3                         : DESTM
    101                               : NBZTYP
      2     2     2                   : NKX  NKY  NKZ (DUMMY)
      2     2     2                   : NKX2 NKY2 NKZ2(DUMMY)
      8                               : NEG
      1                               : NEXTST(MB)
      0                               : DUMMY
      2                               : IMSD
      0                               : EVALUATE_EKO_DIFF
      0                               : NPDOSAO
      0  0.0                          : SM_N
- Job script (qsub.sh)
 #$ -S /bin/sh
 #$ -cwd
 #$ -pe fillup 6
 #$ -N Mg
 
 #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    -11.69218799  0.1169E+02  0.4000E-02
 ETOT:   2    -12.57326963  0.8811E+00  0.1936E-02
 ETOT:   3    -12.58097106  0.7701E-02  0.9814E-03
 ETOT:   4    -12.58105558  0.8451E-04  0.6903E-04
 ETOT:   5    -12.58105821  0.2634E-05  0.1438E-04
 ETOT:   6    -12.58105817  0.4680E-07  0.1344E-05
 ETOT:   7    -12.58105814  0.2291E-07  0.4425E-06
 ETOT:   8    -12.58105814  0.2388E-08  0.3259E-07
 ETOT:   9    -12.58105814  0.1667E-09  0.5973E-08
 ETOT:  10    -12.58105814  0.1011E-09  0.1166E-08
 ETOT:  11    -12.58105814  0.1203E-10  0.2957E-09
Converged total energy and its components are:
                      TOTAL ENERGY AND ITS COMPONENTS 
                   TOTAL ENERGY     =         -12.58105814 A.U.
                    FREE ENERGY     =         -12.58105814 A.U.
                 KINETIC ENERGY     =           0.69067813 A.U.
                 HARTREE ENERGY     =           0.00505899 A.U.
                      XC ENERGY     =         -11.74192145 A.U.
                   LOCAL ENERGY     =           0.59856935 A.U.
                NONLOCAL ENERGY     =           0.01827338 A.U.
                   EWALD ENERGY     =          -2.15171654 A.U.
                      PC ENERGY     =           0.00000000 A.U.
                ENTROPIC ENERGY     =           0.00000000 A.U.