- 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 Si [#me90bdef]
In this example, silicon in the diamond structure (space group number of 227) with the lattice constant of 10.30 Bohr, cutoff energy of 16 Ry (GMAX=4, GMAXP=8), and nonshifted 8 x 8 x 8 k-point, is used as an example of the SCF calculation of solid with the band gap.
- 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
227 2 : NUM_SPACE_GROUP TYPE_BRAVIS_LATTICE
10.30 10.30 10.30 90.00 90.00 90.00 : A B C ALPHA BETA GAMMA
08 08 08 1 1 1 : N1 N2 N3 M1 M2 M3
0 0 : NCORD NINV : IWEI IMDTYP ITYP
0.00d0 0.00d0 0.00d0 1 1 1
0.25d0 0.25d0 0.25d0 1 1 1
14 0.50 28.09 6 1 0.2 : TYPE 1IATOMN,ALFA,AMION,ILOC,IVAN
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
0.0002 0.50D+03 0 : WIDTH FORCCR ISTRESS
ggapbe 1 : XCTYPE KSPIN
2.00 : DESTM
102 : NBZTYP
4 4 4 : DUMMY
4 4 4 : DUMMY
8 : KEG
1 : NEXTST
0 : DUMMY
2 : IMSD
0 : EVALUATE_EKO_DIFF
2 : NPDOSAO
1
2
-15.00 5.00 0.20 501
2.400 0.20
0.20 14
0 0.00 : SM_N DOPPING
- Job script (qsub.sh)
#$ -S /bin/sh
#$ -cwd
#$ -pe fillup 6
#$ -N Si
#disable OPENMP parallelism
OMP_NUM_THREADS=1
# execuable of the STATE code
ln -fs ../../src/STATE
# pseudopotential data
ln -fs ${HOME}/STATE/gncpp/pot.Si_pbe1 fort.37
# launch STATE
mpirun -np $NSLOTS ./STATE < nfinp_1 >nfout_1
mpirun -np $NSLOTS ./STATE < nfinp_1 > nfout_1
- Output file (nfout_1)
Convergence of the total energy can be monitored by using grep as
grep ETOT: nfout_1
The result is:
ETOT: 1 -6.05513096 0.6055E+01 0.3203E-02
ETOT: 2 -7.84016187 0.1785E+01 0.5187E-02
ETOT: 3 -7.87270490 0.3254E-01 0.2825E-02
ETOT: 4 -7.87351715 0.8123E-03 0.6089E-03
ETOT: 5 -7.87355245 0.3530E-04 0.1887E-03
ETOT: 6 -7.87355822 0.5769E-05 0.2560E-04
ETOT: 7 -7.87355833 0.1069E-06 0.1066E-04
ETOT: 8 -7.87355833 0.4548E-08 0.1730E-05
ETOT: 9 -7.87355833 0.1916E-09 0.4194E-06
ETOT: 10 -7.87355833 0.2984E-10 0.1669E-07
ETOT: 11 -7.87355833 0.1951E-11 0.9524E-08
Converged total energy and its components
TOTAL ENERGY AND ITS COMPONENTS
TOTAL ENERGY = -7.87355833 A.U.
FREE ENERGY = -7.87355833 A.U.
KINETIC ENERGY = 3.01922457 A.U.
HARTREE ENERGY = 0.55014222 A.U.
XC ENERGY = -2.40098662 A.U.
LOCAL ENERGY = -0.84294976 A.U.
NONLOCAL ENERGY = 0.16885288 A.U.
EWALD ENERGY = -8.36784162 A.U.
PC ENERGY = 0.00000000 A.U.
ENTROPIC ENERGY = 0.00000000 A.U.
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