第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* C2H4 [#yae1d491]
In this example, how to optimize the geometry of a molecu...
- Input file (nfinp_1)
0 0 0 0 0 0
5.00 15.00 2 6 6 : GMAX GMAXP NTYP N...
1 0 : num_space_group t...
12.00 12.00 12.00 90.0 90.0 90.0 : a b c alpha,beta,...
1 1 1 1 1 1 : n1 n2 n3 m1 m2 m3
1 0 : NCORD NINV : IWE...
1.2627229833 0.0000000000 0.0000000000 1 1 1
2.3483288468 1.7534586685 0.0000000000 1 1 2
2.3483288468 -1.7534586685 0.0000000000 1 1 2
-1.2627229833 0.0000000000 0.0000000000 1 1 1
-2.3483288468 1.7534586685 0.0000000000 1 1 2
-2.3483288468 -1.7534586685 0.0000000000 1 1 2
6 0.15 12.010 3 1 0.d0 : TYPE 1IATOM...
1 0.15 1.008 3 1 0.d0 : TYPE 2IATOM...
0 0 0 0 0 : ICOND inipo...
0 1 : IPRE IPRI
100 200 0 57200.00 0 : NMD1 NMD2 iter_la...
3 1 : WAY_MIX MIX_WHAT
0 8 0.8 : starting_mixing k...
0.60 0.50 0.60 0.70 1.00 : DTIM1 DTIM2 DTIM3...
300.00 4 1 0.10D-08 : DTIO IMDALG IEXPL...
0.0010 0.05D-02 0 : WIDTH FORCCR ISTR...
ggapbe 1 : XCTYPE nspin
1.00 3 : destm n_stm
102 : NBZTYP
0 0 0 : NKX NKY NKZ
0 0 0 : NKX2 NKY2 NKZ2
10 : NEG
1 : NEXTST
0 : DUMMY
2 : imsd
0 : evaluate_eko_diff
0 : npdosao
0 0.0
- Job script (qsub.sh)
#$ -S /bin/sh
#$ -cwd
#$ -pe fillup 6
#$ -N C2H4
#disable OPENMP parallelism
setenv OMP_NUM_THREADS 1
# execuable of the STATE code
ln -fs ../../src/STATE
#ln -fs ${HOME}/STATE/src/STATE
# pseudopotential data
ln -fs ${HOME}/STATE/gncpp/pot.C_pbe3 fort.37
ln -fs ${HOME}/STATE/gncpp/pot.H_lda3 fort.38
# launch STATE
for j in 1
do
mpirun -np $NSLOTS ./STATE < nfinp_${j} > nfout_${j}
done
- Output file (nfout_1)~
To monitor the convergence of geometry optimization, we s...
$ grep -Al f_max nfout
to get
NIT TotalEnergy f_max f_rms edel ...
1 -13.90231646 0.001395 0.001300 0.32D-09 0....
--
NIT TotalEnergy f_max f_rms edel ...
2 -13.90233259 0.002005 0.001351 0.43D-10 0....
--
NIT TotalEnergy f_max f_rms edel ...
3 -13.90233634 0.002190 0.001348 0.11D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
4 -13.90234327 0.000451 0.000368 0.17D-08 0....
STATE is terminated when f_max becomes smaller than the f...
The final geometry is printed in the GEOMETRY file.
終了行:
* C2H4 [#yae1d491]
In this example, how to optimize the geometry of a molecu...
- Input file (nfinp_1)
0 0 0 0 0 0
5.00 15.00 2 6 6 : GMAX GMAXP NTYP N...
1 0 : num_space_group t...
12.00 12.00 12.00 90.0 90.0 90.0 : a b c alpha,beta,...
1 1 1 1 1 1 : n1 n2 n3 m1 m2 m3
1 0 : NCORD NINV : IWE...
1.2627229833 0.0000000000 0.0000000000 1 1 1
2.3483288468 1.7534586685 0.0000000000 1 1 2
2.3483288468 -1.7534586685 0.0000000000 1 1 2
-1.2627229833 0.0000000000 0.0000000000 1 1 1
-2.3483288468 1.7534586685 0.0000000000 1 1 2
-2.3483288468 -1.7534586685 0.0000000000 1 1 2
6 0.15 12.010 3 1 0.d0 : TYPE 1IATOM...
1 0.15 1.008 3 1 0.d0 : TYPE 2IATOM...
0 0 0 0 0 : ICOND inipo...
0 1 : IPRE IPRI
100 200 0 57200.00 0 : NMD1 NMD2 iter_la...
3 1 : WAY_MIX MIX_WHAT
0 8 0.8 : starting_mixing k...
0.60 0.50 0.60 0.70 1.00 : DTIM1 DTIM2 DTIM3...
300.00 4 1 0.10D-08 : DTIO IMDALG IEXPL...
0.0010 0.05D-02 0 : WIDTH FORCCR ISTR...
ggapbe 1 : XCTYPE nspin
1.00 3 : destm n_stm
102 : NBZTYP
0 0 0 : NKX NKY NKZ
0 0 0 : NKX2 NKY2 NKZ2
10 : NEG
1 : NEXTST
0 : DUMMY
2 : imsd
0 : evaluate_eko_diff
0 : npdosao
0 0.0
- Job script (qsub.sh)
#$ -S /bin/sh
#$ -cwd
#$ -pe fillup 6
#$ -N C2H4
#disable OPENMP parallelism
setenv OMP_NUM_THREADS 1
# execuable of the STATE code
ln -fs ../../src/STATE
#ln -fs ${HOME}/STATE/src/STATE
# pseudopotential data
ln -fs ${HOME}/STATE/gncpp/pot.C_pbe3 fort.37
ln -fs ${HOME}/STATE/gncpp/pot.H_lda3 fort.38
# launch STATE
for j in 1
do
mpirun -np $NSLOTS ./STATE < nfinp_${j} > nfout_${j}
done
- Output file (nfout_1)~
To monitor the convergence of geometry optimization, we s...
$ grep -Al f_max nfout
to get
NIT TotalEnergy f_max f_rms edel ...
1 -13.90231646 0.001395 0.001300 0.32D-09 0....
--
NIT TotalEnergy f_max f_rms edel ...
2 -13.90233259 0.002005 0.001351 0.43D-10 0....
--
NIT TotalEnergy f_max f_rms edel ...
3 -13.90233634 0.002190 0.001348 0.11D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
4 -13.90234327 0.000451 0.000368 0.17D-08 0....
STATE is terminated when f_max becomes smaller than the f...
The final geometry is printed in the GEOMETRY file.
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