Quantum ESPRESSOを用いてGaAsのバンド図を書いてみよう | MateriApps(マテリアップス) 計算物質科学の研究者、理論家、実験家・企業研究者、計算機科学者のための物質科学シミュレーションのポータルサイト
ma.issp.u-tokyo.ac.jp
$ pwd
/home/morii-k/qe-7.3.1/
$ wget https://github.com/cmsi/malive-tutorial/releases/download/tutorial-20210520/qe_GaAs.tgz
$ tar zxvf qe_GaAs.tgz
$ cd qe_GaAs$ ls -CF
GaAs.band.in GaAs.nscf.in GaAs.scf.in plot.gp plot_eps.gp$ wget https://pseudopotentials.quantum-espresso.org/upf_files/Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
$ wget https://pseudopotentials.quantum-espresso.org/upf_files/As.pbe-n-kjpaw_psl.1.0.0.UPF$ ls -CF
As.pbe-n-kjpaw_psl.1.0.0.UPF Ga.pbe-dn-kjpaw_psl.1.0.0.UPF GaAs.band.in GaAs.nscf.in GaAs.scf.in plot.gp plot_eps.gp$ cat GaAs.scf.in
&control
calculation = 'scf'
prefix = 'GaAs'
pseudo_dir = './'
wf_collect = .true.
/
&system
ibrav = 2
celldm(1) = 10.6867
nat = 2
ntyp = 2
ecutwfc = 60
ecutrho = 244
/
&electrons
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
As 74.921595 As.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS {automatic}
8 8 8 0 0 0$ pw.x < GaAs.scf.in > GaAs.scf.out$ cat GaAs.nscf.in
&control
calculation = 'bands'
prefix = 'GaAs'
pseudo_dir = './'
wf_collect = .true.
/
&system
ibrav = 2
celldm(1) = 10.6867
nat = 2
ntyp = 2
ecutwfc = 60
ecutrho = 244
nbnd = 16
/
&electrons
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
diago_david_ndim = 4
/
ATOMIC_SPECIES
Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
As 74.921595 As.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS {crystal_b}
5
0.00 0.50 0.00 20 !L
0.00 0.00 0.00 30 !G
-0.50 0.00 -0.50 10 !X
-0.375 0.00 -0.675 30 !K,U
0.00 0.00 -1.00 20 !G$ pw.x < GaAs.nscf.in > GaAs.nscf.out$ cat GaAs.band.in
&bands
outdir = './',
prefix='GaAs',
filband='GaAs.band',
lsym=.true.
/$ bands.x < GaAs.band.in > GaAs.band.out$ gnuplot -persistent plot.gp
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