第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Silicon in the diamond structure [#eb0372c8]
In this tutorial how to optimize the cell parameter(s) of...
#Contents
** Optimization of cell parameters (1) [#cec999a2]
As a way of optimizing the cell parameter of crystalline ...
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/',
outdir='./tmp'
prefix='si'
tstress = .true.
tprnfor = .true.
nstep = 500
verbosity='high'
/
&system
ibrav = 2
celldm(1) = 10.35
nat = 2
ntyp = 1
ecutwfc = 35.0
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-12
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 0.000 Si_ONCV_PBE-1.1.upf
ATOMIC_POSITIONS (crystal)
Si 0.0000 0.0000 0.0000
Si 0.2500 0.2500 0.2500
K_POINTS (automatic)
04 04 04 1 1 1
Here the cutoff energy of 35 Ry and the shifted (Monkhors...
By varying the lattice parameter (celldm(1)) from 10.20 t...
10.20 -15.76407573
10.21 -15.76429413
10.22 -15.76450080
10.23 -15.76468908
10.24 -15.76486394
10.25 -15.76501895
10.26 -15.76516290
10.27 -15.76528971
10.28 -15.76540192
10.29 -15.76549787
10.30 -15.76558501
10.31 -15.76565239
10.32 -15.76570775
10.33 -15.76574875
10.34 -15.76577425
10.35 -15.76578726
10.36 -15.76578313
10.37 -15.76576812
10.38 -15.76573973
10.39 -15.76569547
10.40 -15.76563892
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
By fitting the total energy to the 6th order polynomial, ...
** Optimization of cell parameters (2) [#o2598758]
In the case of crystalline silicon, the manual optimizati...
However, if the system has a more complicated structure w...
&control
calculation = 'vc-relax'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/',
outdir = './tmp'
prefix = 'si'
tstress = .true.
tprnfor = .true.
forc_conv_thr = 2.0d-4
/
&system
ibrav = 2
celldm(1) = 10.20
nat= 2
ntyp= 1,
ecutwfc = 35.0
/
&electrons
diagonalization = 'cg'
conv_thr = 1.0e-12
mixing_beta = 0.7
/
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dynamics = 'bfgs'
&
ATOMIC_SPECIES
Si 0.000 Si_ONCV_PBE-1.1.upf
ATOMIC_POSITIONS (crystal)
Si 0.0000 0.0000 0.0000
Si 0.2500 0.2500 0.2500
K_POINTS (automatic)
04 04 04 1 1 1
In the cell optimization, the following is used
calculation = 'vc-relax'
where "vc" stands for "variable cell shape."
In addition, the following name lists should be included ...
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dynamics = 'bfgs'
&
See the [[input description>https://www.quantum-espresso....
When "tstress = .true." the stress tensor and pressur are...
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) ...
0.00028636 0.00000000 0.00000000 42.13 ...
-0.00000000 0.00028636 0.00000000 -0.00 ...
0.00000000 0.00000000 0.00028636 0.00 ...
When the cell optimization converges, the cell parameters...
Begin final coordinates
new unit-cell volume = 277.12964 a.u.^3 ( 41....
density = 2.27130 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.507322537 -0.000000000 0.507322537
0.000000000 0.507322537 0.507322537
-0.507322537 0.507322537 -0.000000000
ATOMIC_POSITIONS (crystal)
Si -0.000000000 0.000000000 -0.000000000
Si 0.250000000 0.250000000 0.250000000
End final coordinates
Note that the "CELL_PARAMETERS" should be multiplied with...
The lattice parameter obtained by the "vc-relax" is 10.34...
Note that for the cell optimization with the stress, rela...
** Exercise [#wa6c0736]
The cell parameters should be converged with respect to c...
終了行:
* Silicon in the diamond structure [#eb0372c8]
In this tutorial how to optimize the cell parameter(s) of...
#Contents
** Optimization of cell parameters (1) [#cec999a2]
As a way of optimizing the cell parameter of crystalline ...
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/',
outdir='./tmp'
prefix='si'
tstress = .true.
tprnfor = .true.
nstep = 500
verbosity='high'
/
&system
ibrav = 2
celldm(1) = 10.35
nat = 2
ntyp = 1
ecutwfc = 35.0
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-12
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 0.000 Si_ONCV_PBE-1.1.upf
ATOMIC_POSITIONS (crystal)
Si 0.0000 0.0000 0.0000
Si 0.2500 0.2500 0.2500
K_POINTS (automatic)
04 04 04 1 1 1
Here the cutoff energy of 35 Ry and the shifted (Monkhors...
By varying the lattice parameter (celldm(1)) from 10.20 t...
10.20 -15.76407573
10.21 -15.76429413
10.22 -15.76450080
10.23 -15.76468908
10.24 -15.76486394
10.25 -15.76501895
10.26 -15.76516290
10.27 -15.76528971
10.28 -15.76540192
10.29 -15.76549787
10.30 -15.76558501
10.31 -15.76565239
10.32 -15.76570775
10.33 -15.76574875
10.34 -15.76577425
10.35 -15.76578726
10.36 -15.76578313
10.37 -15.76576812
10.38 -15.76573973
10.39 -15.76569547
10.40 -15.76563892
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
By fitting the total energy to the 6th order polynomial, ...
** Optimization of cell parameters (2) [#o2598758]
In the case of crystalline silicon, the manual optimizati...
However, if the system has a more complicated structure w...
&control
calculation = 'vc-relax'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/',
outdir = './tmp'
prefix = 'si'
tstress = .true.
tprnfor = .true.
forc_conv_thr = 2.0d-4
/
&system
ibrav = 2
celldm(1) = 10.20
nat= 2
ntyp= 1,
ecutwfc = 35.0
/
&electrons
diagonalization = 'cg'
conv_thr = 1.0e-12
mixing_beta = 0.7
/
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dynamics = 'bfgs'
&
ATOMIC_SPECIES
Si 0.000 Si_ONCV_PBE-1.1.upf
ATOMIC_POSITIONS (crystal)
Si 0.0000 0.0000 0.0000
Si 0.2500 0.2500 0.2500
K_POINTS (automatic)
04 04 04 1 1 1
In the cell optimization, the following is used
calculation = 'vc-relax'
where "vc" stands for "variable cell shape."
In addition, the following name lists should be included ...
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dynamics = 'bfgs'
&
See the [[input description>https://www.quantum-espresso....
When "tstress = .true." the stress tensor and pressur are...
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) ...
0.00028636 0.00000000 0.00000000 42.13 ...
-0.00000000 0.00028636 0.00000000 -0.00 ...
0.00000000 0.00000000 0.00028636 0.00 ...
When the cell optimization converges, the cell parameters...
Begin final coordinates
new unit-cell volume = 277.12964 a.u.^3 ( 41....
density = 2.27130 g/cm^3
CELL_PARAMETERS (alat= 10.20000000)
-0.507322537 -0.000000000 0.507322537
0.000000000 0.507322537 0.507322537
-0.507322537 0.507322537 -0.000000000
ATOMIC_POSITIONS (crystal)
Si -0.000000000 0.000000000 -0.000000000
Si 0.250000000 0.250000000 0.250000000
End final coordinates
Note that the "CELL_PARAMETERS" should be multiplied with...
The lattice parameter obtained by the "vc-relax" is 10.34...
Note that for the cell optimization with the stress, rela...
** Exercise [#wa6c0736]
The cell parameters should be converged with respect to c...
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