バンド構造の描画（ログ）| GaAs | 240828

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

$ 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