第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Aluminum in the fcc structure [#m3bcb1c5]
In this tutorial how to perform the total energy calculat...
#Contents
** Optimizing the cell parameter [#i5a39f25]
In this example, the cell is optimized by using 'vc-relax...
&control
calculation = 'vc-relax'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir = './tmp'
prefix = 'al'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2
A = 4.020
nat = 1
ntyp = 1
ecutwfc = 30.0
ecutrho = 120.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.01
nbnd = 12
/
&electrons
diagonalization = 'cg'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Al 0.0000 Al.pz-vbc.UPF
ATOMIC_POSITIONS (crystal)
Al 0.000000000000 0.000000000000 0.000000...
K_POINTS (automatic)
16 16 16 0 0 0
** Determining the smearing width [#i5b1b12c]
Now let us examine the smearing function and width. We use
the Fermi-Dirac (smearing='fd'), Gaussian (smearing='gaus...
&control
calculation = 'scf'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir = './tmp'
prefix = 'al'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2
A = 4.020
nat = 1
ntyp = 1
ecutwfc = 30.0
ecutrho = 120.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.01
nbnd = 12
/
&electrons
diagonalization = 'cg'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Al 0.0000 Al.pz-vbc.UPF
ATOMIC_POSITIONS (crystal)
Al 0.000000000000 0.000000000000 0.000000...
K_POINTS (automatic)
16 16 16 0 0 0
The results for the Fermi-Dirac and Methfessel-Paxton are...
(Fermi-Dirac)
#smearing width (Ry) total energy (Ry)
0.005 -4.19003452
0.010 -4.19061414
0.015 -4.19165619
0.020 -4.19317708
0.030 -4.19764208
0.040 -4.20395723
0.050 -4.21209681
0.060 -4.22205685
0.070 -4.23383710
0.080 -4.24743412
0.090 -4.26283926
0.100 -4.28003855
(Methfessel-Paxton)
#smearing width (Ry) total energy (Ry)
0.005 -4.18988203
0.010 -4.18986582
0.015 -4.18984568
0.020 -4.18982833
0.030 -4.18978271
0.040 -4.18971203
0.050 -4.18962976
0.060 -4.18956040
0.070 -4.18951623
0.080 -4.18949432
0.090 -4.18948574
0.100 -4.18948238
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
We can see that with the Fermi-Dirac function, total ener...
Alternatively, one can use the tetrahedron method for the...
*** Exercise [#j649ff6a]
- Perform the convergence study on the smearing width by ...
終了行:
* Aluminum in the fcc structure [#m3bcb1c5]
In this tutorial how to perform the total energy calculat...
#Contents
** Optimizing the cell parameter [#i5a39f25]
In this example, the cell is optimized by using 'vc-relax...
&control
calculation = 'vc-relax'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir = './tmp'
prefix = 'al'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2
A = 4.020
nat = 1
ntyp = 1
ecutwfc = 30.0
ecutrho = 120.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.01
nbnd = 12
/
&electrons
diagonalization = 'cg'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Al 0.0000 Al.pz-vbc.UPF
ATOMIC_POSITIONS (crystal)
Al 0.000000000000 0.000000000000 0.000000...
K_POINTS (automatic)
16 16 16 0 0 0
** Determining the smearing width [#i5b1b12c]
Now let us examine the smearing function and width. We use
the Fermi-Dirac (smearing='fd'), Gaussian (smearing='gaus...
&control
calculation = 'scf'
restart_mode = 'from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir = './tmp'
prefix = 'al'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2
A = 4.020
nat = 1
ntyp = 1
ecutwfc = 30.0
ecutrho = 120.0
occupations = 'smearing'
smearing = 'mp'
degauss = 0.01
nbnd = 12
/
&electrons
diagonalization = 'cg'
conv_thr = 1.0e-12
mixing_beta = 0.5
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Al 0.0000 Al.pz-vbc.UPF
ATOMIC_POSITIONS (crystal)
Al 0.000000000000 0.000000000000 0.000000...
K_POINTS (automatic)
16 16 16 0 0 0
The results for the Fermi-Dirac and Methfessel-Paxton are...
(Fermi-Dirac)
#smearing width (Ry) total energy (Ry)
0.005 -4.19003452
0.010 -4.19061414
0.015 -4.19165619
0.020 -4.19317708
0.030 -4.19764208
0.040 -4.20395723
0.050 -4.21209681
0.060 -4.22205685
0.070 -4.23383710
0.080 -4.24743412
0.090 -4.26283926
0.100 -4.28003855
(Methfessel-Paxton)
#smearing width (Ry) total energy (Ry)
0.005 -4.18988203
0.010 -4.18986582
0.015 -4.18984568
0.020 -4.18982833
0.030 -4.18978271
0.040 -4.18971203
0.050 -4.18962976
0.060 -4.18956040
0.070 -4.18951623
0.080 -4.18949432
0.090 -4.18948574
0.100 -4.18948238
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
We can see that with the Fermi-Dirac function, total ener...
Alternatively, one can use the tetrahedron method for the...
*** Exercise [#j649ff6a]
- Perform the convergence study on the smearing width by ...
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