- 追加された行はこの色です。
- 削除された行はこの色です。
*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.