第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Graphene [#l124157c]
In this tutorial, the converge the Fermi level with respe...
#Contents
** Structural optimization with manual change of the latt...
Let us first manually find the equilibrium lattice consta...
&control
calculation = 'scf'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo',
outdir = './tmp'
prefix = 'gr'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 4
A = 2.46
C = 10.00
nat = 2
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
/
&electrons
diagonalization = 'david'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dofree = 2Dxy
/
ATOMIC_SPECIES
C 12.01070 c_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
C 0.0000000000000000 0.0000000000000000 0.000000000000...
C 0.3333333333333333 0.6666666666666667 0.000000000000...
K_POINTS (automatic)
12 12 01 0 0 0
Let us perform SCF calculations by changing the lattice p...
# A (Bohr) Etot (Ry)
2.40 -22.97274925
2.42 -22.97682075
2.44 -22.97938363
2.46 -22.98051395
2.48 -22.98030458
2.50 -22.97883675
2.52 -22.97618705
2.54 -22.97242347
2.56 -22.96762638
2.58 -22.96184969
2.60 -22.95517324
The equilibrium lattice constant can be obtained by fitti...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
The equilibrium lattice parameter thus obtained is 2.467 ...
** Structural optimization with the variable cell relaxat...
Cell optimization can be also performed by using "vc-rela...
&control
calculation = 'vc-relax'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo',
outdir = './tmp'
prefix = 'gr'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 4
A = 2.46
C = 10.00
nat = 2
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
/
&electrons
diagonalization = 'david'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dofree = 2Dxy
/
ATOMIC_SPECIES
C 12.01070 c_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
C 0.0000000000000000 0.0000000000000000 0.000000000000...
C 0.3333333333333333 0.6666666666666667 0.000000000000...
K_POINTS (automatic)
12 12 01 0 0 0
In this example, GBRV ultrasoft pseudopotential, cutoff e...
** SCF and band structure calculations [#ee4c6c7d]
Having relaxed the cell parameters, let us start the band...
In this tutorial, band structure calculations are perform...
- SCF calculation
&control
calculation = 'scf'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo',
outdir = './tmp'
prefix = 'gr'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 4
A = 2.46575870
C = 10.00
nat = 2
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
nbnd = 8
/
&electrons
diagonalization = 'david'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dofree = 2Dxy
/
ATOMIC_SPECIES
C 12.01070 c_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
C 0.0000000000000000 0.0000000000000000 0.000000000000...
C 0.3333333333333333 0.6666666666666667 0.000000000000...
K_POINTS (automatic)
12 12 01 0 0 0
- Band structure
&control
calculation = 'bands'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo',
outdir = './tmp'
prefix = 'gr'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 4
A = 2.46575870
C = 10.00
nat = 2
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
nbnd = 8
/
&electrons
diagonalization = 'david'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dofree = 2Dxy
/
ATOMIC_SPECIES
C 12.01070 c_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
C 0.0000000000000000 0.0000000000000000 0.000000000000...
C 0.3333333333333333 0.6666666666666667 0.000000000000...
K_POINTS (crystal_b)
4
0.00000000 0.00000000 0.00000000 20.0
0.66666667 -0.33333333 0.00000000 20.0
0.50000000 0.00000000 0.00000000 20.0
0.00000000 0.00000000 0.00000000 0.0
In this example, the energy band is draw along the Gamma-...
The symmetry points are given in the unit of basic recipr...
Alternatively one can define high symmetry k-points by us...
K_POINTS (crystal_b)
4
gG 20.0
K 20.0
M 20.0
gG 0.0
In this, case ibrav should be specified properly in the &...
See Doc/brillouin_zones.pdf for the definition of the hig...
- Post-processing~
To plot the band structure with gnuplot or alike, "bands....
&bands
outdir = './tmp'
prefix = 'gr'
filband = 'gr.bands'
lsym = .true.
/
Note that the same number of processors as the previous b...
With this input, "gr.bands.gnu" and "gr.bands.rap" are ge...
#!/bin/sh
ef=`grep Fermi scf.out | awk '{print $5}'`
gnuplot <<EOF
ef=${ef}
xmin=0.0
xmax=1.5784
ymin=-21.0
ymax=4.0
g1=0.0
k=0.6671
m=1.0007
g2=1.5784
offset=0.5
set arrow from k,ymin to k,ymax nohead lt 0
set arrow from m,ymin to m,ymax nohead lt 0
unset xtics
set ylabel 'E - E_F (eV)'
set label '{/Symbol G}' at g1,ymin-offset center
set label 'K' at k,ymin-offset center
set label 'M' at m,ymin-offset center
set label '{/Symbol G}' at g2,ymin-offset center
set xrange [xmin:xmax]
set yrange [ymin:ymax]
set xzeroaxis lt 0
plot 'gr.bands.gnu' using (\$1):(\$2-ef)
pause -1
EOF
and type
$ sh band_plot.sh
Here the output file for the corresponding SCF calculatio...
If you want to save the band structure change the termina...
#!/bin/sh
ef=`grep Fermi scf.out | awk '{print $5}'`
gnuplot <<EOF
ef=${ef}
xmin=0.0
xmax=1.5784
ymin=-21.0
ymax=4.0
g1=0.0
k=0.6671
m=1.0007
g2=1.5784
offset=0.5
set arrow from k,ymin to k,ymax nohead lt 0
set arrow from m,ymin to m,ymax nohead lt 0
unset xtics
set ylabel 'E - E_F (eV)'
set label '{/Symbol G}' at g1,ymin-offset center
set label 'K' at k,ymin-offset center
set label 'M' at m,ymin-offset center
set label '{/Symbol G}' at g2,ymin-offset center
set xrange [xmin:xmax]
set yrange [ymin:ymax]
set xzeroaxis lt 0
set terminal postscript eps
set output 'gr.bands.eps'
plot 'gr.bands.gnu' using (\$1):(\$2-ef)
pause -1
EOF
The figure for the band structure is written to 'gr.bands...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
** Exercise [#caa318aa]
- In this tutorial, relatively large cutoff energies (ecu...
- The position of the Dirac cone at the K-point should be...
終了行:
* Graphene [#l124157c]
In this tutorial, the converge the Fermi level with respe...
#Contents
** Structural optimization with manual change of the latt...
Let us first manually find the equilibrium lattice consta...
&control
calculation = 'scf'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo',
outdir = './tmp'
prefix = 'gr'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 4
A = 2.46
C = 10.00
nat = 2
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
/
&electrons
diagonalization = 'david'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dofree = 2Dxy
/
ATOMIC_SPECIES
C 12.01070 c_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
C 0.0000000000000000 0.0000000000000000 0.000000000000...
C 0.3333333333333333 0.6666666666666667 0.000000000000...
K_POINTS (automatic)
12 12 01 0 0 0
Let us perform SCF calculations by changing the lattice p...
# A (Bohr) Etot (Ry)
2.40 -22.97274925
2.42 -22.97682075
2.44 -22.97938363
2.46 -22.98051395
2.48 -22.98030458
2.50 -22.97883675
2.52 -22.97618705
2.54 -22.97242347
2.56 -22.96762638
2.58 -22.96184969
2.60 -22.95517324
The equilibrium lattice constant can be obtained by fitti...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
The equilibrium lattice parameter thus obtained is 2.467 ...
** Structural optimization with the variable cell relaxat...
Cell optimization can be also performed by using "vc-rela...
&control
calculation = 'vc-relax'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo',
outdir = './tmp'
prefix = 'gr'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 4
A = 2.46
C = 10.00
nat = 2
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
/
&electrons
diagonalization = 'david'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dofree = 2Dxy
/
ATOMIC_SPECIES
C 12.01070 c_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
C 0.0000000000000000 0.0000000000000000 0.000000000000...
C 0.3333333333333333 0.6666666666666667 0.000000000000...
K_POINTS (automatic)
12 12 01 0 0 0
In this example, GBRV ultrasoft pseudopotential, cutoff e...
** SCF and band structure calculations [#ee4c6c7d]
Having relaxed the cell parameters, let us start the band...
In this tutorial, band structure calculations are perform...
- SCF calculation
&control
calculation = 'scf'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo',
outdir = './tmp'
prefix = 'gr'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 4
A = 2.46575870
C = 10.00
nat = 2
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
nbnd = 8
/
&electrons
diagonalization = 'david'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dofree = 2Dxy
/
ATOMIC_SPECIES
C 12.01070 c_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
C 0.0000000000000000 0.0000000000000000 0.000000000000...
C 0.3333333333333333 0.6666666666666667 0.000000000000...
K_POINTS (automatic)
12 12 01 0 0 0
- Band structure
&control
calculation = 'bands'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo',
outdir = './tmp'
prefix = 'gr'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 4
A = 2.46575870
C = 10.00
nat = 2
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
nbnd = 8
/
&electrons
diagonalization = 'david'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
/
&cell
press = 0.0d0
press_conv_thr = 0.5d0
cell_dofree = 2Dxy
/
ATOMIC_SPECIES
C 12.01070 c_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
C 0.0000000000000000 0.0000000000000000 0.000000000000...
C 0.3333333333333333 0.6666666666666667 0.000000000000...
K_POINTS (crystal_b)
4
0.00000000 0.00000000 0.00000000 20.0
0.66666667 -0.33333333 0.00000000 20.0
0.50000000 0.00000000 0.00000000 20.0
0.00000000 0.00000000 0.00000000 0.0
In this example, the energy band is draw along the Gamma-...
The symmetry points are given in the unit of basic recipr...
Alternatively one can define high symmetry k-points by us...
K_POINTS (crystal_b)
4
gG 20.0
K 20.0
M 20.0
gG 0.0
In this, case ibrav should be specified properly in the &...
See Doc/brillouin_zones.pdf for the definition of the hig...
- Post-processing~
To plot the band structure with gnuplot or alike, "bands....
&bands
outdir = './tmp'
prefix = 'gr'
filband = 'gr.bands'
lsym = .true.
/
Note that the same number of processors as the previous b...
With this input, "gr.bands.gnu" and "gr.bands.rap" are ge...
#!/bin/sh
ef=`grep Fermi scf.out | awk '{print $5}'`
gnuplot <<EOF
ef=${ef}
xmin=0.0
xmax=1.5784
ymin=-21.0
ymax=4.0
g1=0.0
k=0.6671
m=1.0007
g2=1.5784
offset=0.5
set arrow from k,ymin to k,ymax nohead lt 0
set arrow from m,ymin to m,ymax nohead lt 0
unset xtics
set ylabel 'E - E_F (eV)'
set label '{/Symbol G}' at g1,ymin-offset center
set label 'K' at k,ymin-offset center
set label 'M' at m,ymin-offset center
set label '{/Symbol G}' at g2,ymin-offset center
set xrange [xmin:xmax]
set yrange [ymin:ymax]
set xzeroaxis lt 0
plot 'gr.bands.gnu' using (\$1):(\$2-ef)
pause -1
EOF
and type
$ sh band_plot.sh
Here the output file for the corresponding SCF calculatio...
If you want to save the band structure change the termina...
#!/bin/sh
ef=`grep Fermi scf.out | awk '{print $5}'`
gnuplot <<EOF
ef=${ef}
xmin=0.0
xmax=1.5784
ymin=-21.0
ymax=4.0
g1=0.0
k=0.6671
m=1.0007
g2=1.5784
offset=0.5
set arrow from k,ymin to k,ymax nohead lt 0
set arrow from m,ymin to m,ymax nohead lt 0
unset xtics
set ylabel 'E - E_F (eV)'
set label '{/Symbol G}' at g1,ymin-offset center
set label 'K' at k,ymin-offset center
set label 'M' at m,ymin-offset center
set label '{/Symbol G}' at g2,ymin-offset center
set xrange [xmin:xmax]
set yrange [ymin:ymax]
set xzeroaxis lt 0
set terminal postscript eps
set output 'gr.bands.eps'
plot 'gr.bands.gnu' using (\$1):(\$2-ef)
pause -1
EOF
The figure for the band structure is written to 'gr.bands...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
** Exercise [#caa318aa]
- In this tutorial, relatively large cutoff energies (ecu...
- The position of the Dirac cone at the K-point should be...
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