第一原理分子動力学プログラム STATE Senri Wiki
開始行:
*Gold [#td942d5e]
In this tutorial how to draw a band structure is describe...
#Contents
** SCF calculation [#da30a099]
First, perform an SCF calculation to get the charge densi...
-Input file: au_scf.in
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir='./tmp'
prefix='au'
tprnfor = .true.
tstress = .true.
forc_conv_thr = 1.d-4
nstep=10000
/
&system
ibrav = 2
A = 4.00
!A = 4.079
nat = 1
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations='smearing'
smearing='mp'
degauss=0.01
nbnd=24
!input_dft='vdW-DF2-B86R'
!assume_isolated = 'esm', esm_bc='bc1'
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-12
mixing_beta = 0.1
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Au 0.0000 au_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
Au 0.000000000000 0.000000000000 0.000000...
K_POINTS (automatic)
16 16 16 0 0 0
- Execution
mpirun -np 8 < au_scf.in > au_scf.out
** Cell optimization [#da30a099]
For the cell optimization, use the input file like follows
-Input file: au_vc-relax.in
&control
calculation='vc-relax'
restart_mode='from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir='./tmp'
prefix='au'
tprnfor = .true.
tstress = .true.
forc_conv_thr = 1.d-4
nstep=10000
/
&system
ibrav = 2
A = 4.00
!A = 4.079
nat = 1
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations='smearing'
smearing='mp'
degauss=0.01
nbnd=24
!input_dft='vdW-DF2-B86R'
!assume_isolated = 'esm', esm_bc='bc1'
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-12
mixing_beta = 0.1
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Au 0.0000 au_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
Au 0.000000000000 0.000000000000 0.000000...
K_POINTS (automatic)
16 16 16 0 0 0
Here we use default values for the pressure tolerance.
- Execution
mpirun -np 8 < au_scf.in > au_scf.out
** Band structure calculation [#d0ac88e0]
Having connfirmed the convergence of the SCF calculation,...
- Input file: au_bands.in
&control
calculation='bands'
restart_mode='from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir='./tmp'
prefix='au'
tprnfor = .true.
tstress = .true.
forc_conv_thr = 1.d-4
nstep=10000
/
&system
ibrav = 2
A = 4.00
!A = 4.079
nat = 1
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations='smearing'
smearing='mp'
degauss=0.01
nbnd=24
!input_dft='vdW-DF2-B86R'
!assume_isolated = 'esm', esm_bc='bc1'
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-12
mixing_beta = 0.1
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Au 0.0000 au_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
Au 0.000000000000 0.000000000000 0.000000...
K_POINTS tpiba_b
5
0.0 0.0 0.0 50.0
1.0 0.0 0.0 50.0
1.0 0.5 0.0 50.0
0.5 0.5 0.5 50.0
0.0 0.0 0.0 0.0
In this example, we draw a band structure along
- Gamma (0, 0, 0)
- X 2pi/a (1, 0, 0)
- W 2pi/a (1, 1/2, 0)
- L 2pi/a (1/2, 1/2, 1/2)
In the cartesian coordinate, and in the following how to ...
The KPOINTS card starts like
K_POINTS tpiba_b
If you want to use the k-points in the unit of the recipr...
K_POINTS crystal_b
Then set the number of high symmetry points. In this case
5
The number is followed by the k-points and the mesh (numb...
0.0 0.0 0.0 50.0
1.0 0.0 0.0 50.0
1.0 0.5 0.0 50.0
0.5 0.5 0.5 50.0
0.0 0.0 0.0 0.0
which define the segments of the high symmetry line in th...
In general, something like
K_POINTS tpiba_b | crystal_b
NKSEG
K1X K1Y K1Z NKMESH1
K2X K2Y K2Z NKMESH2
...
KNX KNY KNZ NKMESHN
and the i-th k-point in the first segment (for instance) ...
kx(i) = (K2X -K1X) * (i-1) / NKMESH1~
ky(i) = (K2Y - K1Y) * (i-1) / NKMESH1~
kz(i) = (K2Z - K1Z) * (i-1) / NKMESH1~
NOTE: To define the high symmetry points and lines, XCryS...
- Execution
mpirun -np 8 < au_bands.in > au_bands.out
NOTE: Make sure you use the same number of cores/cpus as ...
In order to plot the band structure, we need to convert t...
- Input file: pp_bands.in
&bands
outdir='./tmp'
prefix='au'
filband='au_band'
lsym=.true.
/
- Execution
mpirun -np 8 bands.x < pp_bands.in > pp_bands.out
You will obtain
-- au_band.gnu
-- au_band.rap~
The latter will be an input file for other program, and t...
$ gnuplot
$ > plot 'au_band.gnu'
If you want to set the energy origin to the Fermi level, ...
$ > plot 'au_and.gnu' using ($1):($2-17.1096)
The value "17.1096" is the the Fermi level, taken from th...
The band structure of gold thus obtained can be visualize...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
To generate the above figure, "band.gp" as attached was u...
終了行:
*Gold [#td942d5e]
In this tutorial how to draw a band structure is describe...
#Contents
** SCF calculation [#da30a099]
First, perform an SCF calculation to get the charge densi...
-Input file: au_scf.in
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir='./tmp'
prefix='au'
tprnfor = .true.
tstress = .true.
forc_conv_thr = 1.d-4
nstep=10000
/
&system
ibrav = 2
A = 4.00
!A = 4.079
nat = 1
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations='smearing'
smearing='mp'
degauss=0.01
nbnd=24
!input_dft='vdW-DF2-B86R'
!assume_isolated = 'esm', esm_bc='bc1'
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-12
mixing_beta = 0.1
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Au 0.0000 au_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
Au 0.000000000000 0.000000000000 0.000000...
K_POINTS (automatic)
16 16 16 0 0 0
- Execution
mpirun -np 8 < au_scf.in > au_scf.out
** Cell optimization [#da30a099]
For the cell optimization, use the input file like follows
-Input file: au_vc-relax.in
&control
calculation='vc-relax'
restart_mode='from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir='./tmp'
prefix='au'
tprnfor = .true.
tstress = .true.
forc_conv_thr = 1.d-4
nstep=10000
/
&system
ibrav = 2
A = 4.00
!A = 4.079
nat = 1
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations='smearing'
smearing='mp'
degauss=0.01
nbnd=24
!input_dft='vdW-DF2-B86R'
!assume_isolated = 'esm', esm_bc='bc1'
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-12
mixing_beta = 0.1
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Au 0.0000 au_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
Au 0.000000000000 0.000000000000 0.000000...
K_POINTS (automatic)
16 16 16 0 0 0
Here we use default values for the pressure tolerance.
- Execution
mpirun -np 8 < au_scf.in > au_scf.out
** Band structure calculation [#d0ac88e0]
Having connfirmed the convergence of the SCF calculation,...
- Input file: au_bands.in
&control
calculation='bands'
restart_mode='from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir='./tmp'
prefix='au'
tprnfor = .true.
tstress = .true.
forc_conv_thr = 1.d-4
nstep=10000
/
&system
ibrav = 2
A = 4.00
!A = 4.079
nat = 1
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations='smearing'
smearing='mp'
degauss=0.01
nbnd=24
!input_dft='vdW-DF2-B86R'
!assume_isolated = 'esm', esm_bc='bc1'
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-12
mixing_beta = 0.1
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Au 0.0000 au_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
Au 0.000000000000 0.000000000000 0.000000...
K_POINTS tpiba_b
5
0.0 0.0 0.0 50.0
1.0 0.0 0.0 50.0
1.0 0.5 0.0 50.0
0.5 0.5 0.5 50.0
0.0 0.0 0.0 0.0
In this example, we draw a band structure along
- Gamma (0, 0, 0)
- X 2pi/a (1, 0, 0)
- W 2pi/a (1, 1/2, 0)
- L 2pi/a (1/2, 1/2, 1/2)
In the cartesian coordinate, and in the following how to ...
The KPOINTS card starts like
K_POINTS tpiba_b
If you want to use the k-points in the unit of the recipr...
K_POINTS crystal_b
Then set the number of high symmetry points. In this case
5
The number is followed by the k-points and the mesh (numb...
0.0 0.0 0.0 50.0
1.0 0.0 0.0 50.0
1.0 0.5 0.0 50.0
0.5 0.5 0.5 50.0
0.0 0.0 0.0 0.0
which define the segments of the high symmetry line in th...
In general, something like
K_POINTS tpiba_b | crystal_b
NKSEG
K1X K1Y K1Z NKMESH1
K2X K2Y K2Z NKMESH2
...
KNX KNY KNZ NKMESHN
and the i-th k-point in the first segment (for instance) ...
kx(i) = (K2X -K1X) * (i-1) / NKMESH1~
ky(i) = (K2Y - K1Y) * (i-1) / NKMESH1~
kz(i) = (K2Z - K1Z) * (i-1) / NKMESH1~
NOTE: To define the high symmetry points and lines, XCryS...
- Execution
mpirun -np 8 < au_bands.in > au_bands.out
NOTE: Make sure you use the same number of cores/cpus as ...
In order to plot the band structure, we need to convert t...
- Input file: pp_bands.in
&bands
outdir='./tmp'
prefix='au'
filband='au_band'
lsym=.true.
/
- Execution
mpirun -np 8 bands.x < pp_bands.in > pp_bands.out
You will obtain
-- au_band.gnu
-- au_band.rap~
The latter will be an input file for other program, and t...
$ gnuplot
$ > plot 'au_band.gnu'
If you want to set the energy origin to the Fermi level, ...
$ > plot 'au_and.gnu' using ($1):($2-17.1096)
The value "17.1096" is the the Fermi level, taken from th...
The band structure of gold thus obtained can be visualize...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
To generate the above figure, "band.gp" as attached was u...
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