Crystalline Mg †
Crystalline Na †
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.