第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Crystalline silicon [#zd2bcf39]
This tutorial explains how to perform convergence study w...
** Convergence study [#s0ba5546]
Let us investigate the convergence of the total energy wi...
Here lattice constant of 10.2347 Bohr and 4 x 4 x 4 Monkh...
Normconserving pseudopotential (pot.Si_pbe1) is used and ...
- Input file
0 0 0 0 0 0 : INPUT_CTRL(1:6)...
5.00 10.00 1 2 2 : GMAX GMAXP NTYP...
227 2 : num_space_group...
10.2347 10.2347 10.2347 90.0 90.0 90.0 : A B C ALPHA BET...
4 4 4 2 2 2 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 1 1 : CPS(1,1:3) IWEI...
0.25 0.25 0.25 1 1 1 : CPS(2,1:3) IWEI...
14 0.5000 28.09 6 1 0.0 : ATOMN ALFA AMIO...
0 0 0 0 0 : ICOND INIPOS IN...
0 1 : IPRE IPRI
200 200 0 84200.00 0 : NMD1 NMD2 LAST_...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXM...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTI...
300.00 4 1 0.50D-09 : DTIO IMDALG IEX...
-0.0020 0.50D+03 0 : WIDTH FORCCR IS...
ggapbe 1 : xctype,kspin
2.00 : DETSTM
101 : NBZTYP
0 0 0 : NKX NKY NKZ (DU...
0 0 0 : NKX2 NKY2 NKZ2 ...
8 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.00 : SM_N DOPING
Using the above input file as a template, we obtain the f...
#GMAX ETOT (Ha)
3.00 -7.83436760
4.00 -7.87325631
5.00 -7.87585304
6.00 -7.87874066
7.00 -7.87922178
8.00 -7.87928813
9.00 -7.87935331
10.00 -7.87935680
** Cell optimization [#ze71a96c]
In the current version of STATE, the stress tensor is not...
The equilibrium lattice parameter is obtained by calculat...
In this example, we use the cutoff wave vector (cutoff en...
#!/bin/sh
#
# Path to STATE executable and pseudopotential(s)
#
ROOTDIR=${HOME}/STATE/src/state-5.6.6/
SRCDIR=${ROOTDIR}/src
PPDIR=${HOME}/STATE/gncpp
MPIRUN="mpirun -np 4"
STATE=STATE
#
# Prepare the STATE executable
#
ln -fs ${SRCDIR}/${STATE}
#
# Prepare the pseudopotential data
#
ln -fs ${PPDIR}/pot.Si_pbe1 fort.37
#
# Minimum and maximum lattice parameter and mesh
#
AMIN=10.25
AMAX=10.45
MA=20
#
for (( i=0; i <= ${MA}; i++ ))
do
#
# Lattice parameter
#
A=`echo "scale=2; ${AMIN} + ( ${AMAX} - ${AMIN} ) * ${i}...
B=${A}
C=${A}
#
# Input/output files
#
INPUT_FILE=nfinp_a${A}
OUTPUT_FILE=nfout_a${A}
cat > ${INPUT_FILE} << EOF
0 0 0 0 0 0 : INPUT_CTRL(1:6) (...
4.00 8.00 1 2 2 : GMAX GMAXP NTYP N...
227 2 : num_space_group, ...
${A} ${B} ${C} 90.00 90.00 90.00 : A B C ALPHA BETA ...
4 4 4 2 2 2 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 1 1 : CPS(1,1:3) IWEI I...
0.25 0.25 0.25 1 1 1 : CPS(2,1:3) IWEI I...
14 0.5000 28.09 6 1 0.0 : ATOMN ALFA AMION ...
0 0 0 0 0 : ICOND INIPOS INIV...
0 1 : IPRE IPRI
200 200 0 84200.00 0 : NMD1 NMD2 LAST_IT...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXMIX...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTIM3...
300.00 4 1 0.50D-09 : DTIO IMDALG IEXPL...
-0.0020 0.50D+03 0 : WIDTH FORCCR ISTR...
ggapbe 1 : xctype,kspin
2.00 : DETSTM
102 : NBZTYP
0 0 0 : NKX NKY NKZ (DUMMY)
0 0 0 : NKX2 NKY2 NKZ2 (D...
8 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.00 : SM_N DOPING
EOF
#
# Run!
#
${MPIRUN} ${STATE} < $INPUT_FILE > $OUTPUT_FILE
#
done
The script differs depending on the environment (queueing...
Using the script, one may obtain the following total ener...
#volume(Bohr^3) ftot(Ha)
0.269223E+03 -7.87884234
0.270011E+03 -7.87890143
0.270802E+03 -7.87895926
0.271593E+03 -7.87900043
0.272387E+03 -7.87904967
0.273182E+03 -7.87907649
0.273978E+03 -7.87910231
0.274776E+03 -7.87911557
0.275576E+03 -7.87912945
0.276377E+03 -7.87912776
0.277179E+03 -7.87912853
0.277984E+03 -7.87911256
0.278789E+03 -7.87910050
0.279597E+03 -7.87907182
0.280406E+03 -7.87905614
0.281216E+03 -7.87901302
0.282028E+03 -7.87897140
0.282842E+03 -7.87891793
0.283657E+03 -7.87886603
0.284473E+03 -7.87879889
0.285292E+03 -7.87873581
This total energy is fitted to the Murnaghan equation of ...
For more critical assessment, the convergence of the latt...
* Exercise [#j7c79e4e]
- Perform a convergence study of the equilibrium lattice ...
終了行:
* Crystalline silicon [#zd2bcf39]
This tutorial explains how to perform convergence study w...
** Convergence study [#s0ba5546]
Let us investigate the convergence of the total energy wi...
Here lattice constant of 10.2347 Bohr and 4 x 4 x 4 Monkh...
Normconserving pseudopotential (pot.Si_pbe1) is used and ...
- Input file
0 0 0 0 0 0 : INPUT_CTRL(1:6)...
5.00 10.00 1 2 2 : GMAX GMAXP NTYP...
227 2 : num_space_group...
10.2347 10.2347 10.2347 90.0 90.0 90.0 : A B C ALPHA BET...
4 4 4 2 2 2 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 1 1 : CPS(1,1:3) IWEI...
0.25 0.25 0.25 1 1 1 : CPS(2,1:3) IWEI...
14 0.5000 28.09 6 1 0.0 : ATOMN ALFA AMIO...
0 0 0 0 0 : ICOND INIPOS IN...
0 1 : IPRE IPRI
200 200 0 84200.00 0 : NMD1 NMD2 LAST_...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXM...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTI...
300.00 4 1 0.50D-09 : DTIO IMDALG IEX...
-0.0020 0.50D+03 0 : WIDTH FORCCR IS...
ggapbe 1 : xctype,kspin
2.00 : DETSTM
101 : NBZTYP
0 0 0 : NKX NKY NKZ (DU...
0 0 0 : NKX2 NKY2 NKZ2 ...
8 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.00 : SM_N DOPING
Using the above input file as a template, we obtain the f...
#GMAX ETOT (Ha)
3.00 -7.83436760
4.00 -7.87325631
5.00 -7.87585304
6.00 -7.87874066
7.00 -7.87922178
8.00 -7.87928813
9.00 -7.87935331
10.00 -7.87935680
** Cell optimization [#ze71a96c]
In the current version of STATE, the stress tensor is not...
The equilibrium lattice parameter is obtained by calculat...
In this example, we use the cutoff wave vector (cutoff en...
#!/bin/sh
#
# Path to STATE executable and pseudopotential(s)
#
ROOTDIR=${HOME}/STATE/src/state-5.6.6/
SRCDIR=${ROOTDIR}/src
PPDIR=${HOME}/STATE/gncpp
MPIRUN="mpirun -np 4"
STATE=STATE
#
# Prepare the STATE executable
#
ln -fs ${SRCDIR}/${STATE}
#
# Prepare the pseudopotential data
#
ln -fs ${PPDIR}/pot.Si_pbe1 fort.37
#
# Minimum and maximum lattice parameter and mesh
#
AMIN=10.25
AMAX=10.45
MA=20
#
for (( i=0; i <= ${MA}; i++ ))
do
#
# Lattice parameter
#
A=`echo "scale=2; ${AMIN} + ( ${AMAX} - ${AMIN} ) * ${i}...
B=${A}
C=${A}
#
# Input/output files
#
INPUT_FILE=nfinp_a${A}
OUTPUT_FILE=nfout_a${A}
cat > ${INPUT_FILE} << EOF
0 0 0 0 0 0 : INPUT_CTRL(1:6) (...
4.00 8.00 1 2 2 : GMAX GMAXP NTYP N...
227 2 : num_space_group, ...
${A} ${B} ${C} 90.00 90.00 90.00 : A B C ALPHA BETA ...
4 4 4 2 2 2 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 1 1 : CPS(1,1:3) IWEI I...
0.25 0.25 0.25 1 1 1 : CPS(2,1:3) IWEI I...
14 0.5000 28.09 6 1 0.0 : ATOMN ALFA AMION ...
0 0 0 0 0 : ICOND INIPOS INIV...
0 1 : IPRE IPRI
200 200 0 84200.00 0 : NMD1 NMD2 LAST_IT...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXMIX...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTIM3...
300.00 4 1 0.50D-09 : DTIO IMDALG IEXPL...
-0.0020 0.50D+03 0 : WIDTH FORCCR ISTR...
ggapbe 1 : xctype,kspin
2.00 : DETSTM
102 : NBZTYP
0 0 0 : NKX NKY NKZ (DUMMY)
0 0 0 : NKX2 NKY2 NKZ2 (D...
8 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.00 : SM_N DOPING
EOF
#
# Run!
#
${MPIRUN} ${STATE} < $INPUT_FILE > $OUTPUT_FILE
#
done
The script differs depending on the environment (queueing...
Using the script, one may obtain the following total ener...
#volume(Bohr^3) ftot(Ha)
0.269223E+03 -7.87884234
0.270011E+03 -7.87890143
0.270802E+03 -7.87895926
0.271593E+03 -7.87900043
0.272387E+03 -7.87904967
0.273182E+03 -7.87907649
0.273978E+03 -7.87910231
0.274776E+03 -7.87911557
0.275576E+03 -7.87912945
0.276377E+03 -7.87912776
0.277179E+03 -7.87912853
0.277984E+03 -7.87911256
0.278789E+03 -7.87910050
0.279597E+03 -7.87907182
0.280406E+03 -7.87905614
0.281216E+03 -7.87901302
0.282028E+03 -7.87897140
0.282842E+03 -7.87891793
0.283657E+03 -7.87886603
0.284473E+03 -7.87879889
0.285292E+03 -7.87873581
This total energy is fitted to the Murnaghan equation of ...
For more critical assessment, the convergence of the latt...
* Exercise [#j7c79e4e]
- Perform a convergence study of the equilibrium lattice ...
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