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.
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