参照先（固体量子特論の授業）

トレース計算（ログ）

バンド計算（ログ）

入力ファイルの作成

作業場所の確認。

$ pwd
~/qe-7.3.1

$ mkdir CaCuO2
$ cd CaCuO2

ディレクトリSiの中に次のファイルを作成。

$ touch CaCuO2.scf.in

以下のように、内容を書き込んで保存。

ただし、 pseudo_dirを現環境に合わせて書き換える。

$ cat CaCuO2.scf.in
&control
  calculation = 'scf',
  restart_mode = 'from_scratch',
  prefix      = 'CaCuO2',
  pseudo_dir  = '../pseudo/',
  outdir      = './scf/',
/
&system
  ibrav = 6, 
  celldm(1) = 7.256548,
  celldm(3) = 0.82291666666,
  space_group = 123
  nat = 3,
  ntyp = 3,
  ecutwfc = 80,
  occupations = 'smearing',
  smearing = 'gaussian',
  degauss = 0.02,
  nbnd = 50
/
&electrons
  conv_thr = 1.0d-10,
  mixing_beta = 0.2,
/
ATOMIC_SPECIES
  Ca -1 Ca.upf
  Cu -1 Cu.upf
  O  -1 O.upf
ATOMIC_POSITIONS {crystal_sg}
  Ca 1d
  Cu 1a
  O  2f
K_POINTS {automatic}
  8 8 4 0 0 0

$ cat CaCuO2.scf.in
&control
  calculation = 'scf',
  restart_mode = 'from_scratch',
  prefix      = 'CaCuO2',
  pseudo_dir  = '../pseudo/',
  outdir      = './scf/',
/
&system
  ibrav = 6, 
  celldm(1) = 7.256548,
  celldm(3) = 0.82291666666,
  nat = 3,
  ntyp = 3,
  ecutwfc = 60,
  occupations = 'smearing',
  smearing = 'gaussian',
  degauss = 0.02,
  nbnd = 40
/
&electrons
  conv_thr = 1.0d-8,
  mixing_beta = 0.2,
/
ATOMIC_SPECIES
  Ca 40.078 Ca.upf
  Cu 63.546 Cu.upf
  O  15.999 O.upf
ATOMIC_POSITIONS
  Ca  0.50000    0.50000    0.50000 
  Cu  0.00000    0.00000    0.00000 
  O   0.00000    0.50000    0.00000
K_POINTS {automatic}
  8 8 4 0 0 0 

$ cat CaCuO2.scf.in
&control
  calculation = 'scf',
  restart_mode = 'from_scratch',
  prefix      = 'CaCuO2',
  pseudo_dir  = '../pseudo/',
  outdir      = './scf/',
/
&system
  ibrav = 6, 
  celldm(1) = 7.256548,
  celldm(3) = 0.82291666666,
  nat = 3,
  ntyp = 3,
  ecutwfc = 33,
  ecutrho = 244,
  occupations = 'smearing',
  smearing = 'gaussian',
  degauss = 0.02,
  nbnd = 40
/
&electrons
  conv_thr = 1.0d-8,
  mixing_beta = 0.2,
/
ATOMIC_SPECIES
  Ca 40.078 Ca.upf
  Cu 63.546 Cu.upf
  O  15.999 O.upf
ATOMIC_POSITIONS
  Ca  0.50000    0.50000    0.50000 
  Cu  0.00000    0.00000    0.00000 
  O   0.00000    0.50000    0.00000
K_POINTS {automatic}
  8 8 4 0 0 0 

擬ポテンシャルのダウンロード

$ wget https://people.sissa.it/dalcorso/pslibrary/pslibrary.1.0.0.tar.gz
--2024-08-28 15:08:37--  https://people.sissa.it/dalcorso/pslibrary/pslibrary.1.0.0.tar.gz
Resolving people.sissa.it (people.sissa.it)... 147.122.1.145
Connecting to people.sissa.it (people.sissa.it)|147.122.1.145|:443... connected.
HTTP request sent, awaiting response... 302 Found
Location: http://people.sissa.it/~dalcorso/pslibrary/pslibrary.1.0.0.tar.gz [following]
--2024-08-28 15:08:38--  http://people.sissa.it/~dalcorso/pslibrary/pslibrary.1.0.0.tar.gz
Connecting to people.sissa.it (people.sissa.it)|147.122.1.145|:80... connected.
HTTP request sent, awaiting response... 302 Found
Location: https://people.sissa.it/~dalcorso/pslibrary/pslibrary.1.0.0.tar.gz [following]
--2024-08-28 15:08:39--  https://people.sissa.it/~dalcorso/pslibrary/pslibrary.1.0.0.tar.gz
Connecting to people.sissa.it (people.sissa.it)|147.122.1.145|:443... connected.
HTTP request sent, awaiting response... 200 OK
Length: 84026 (82K) [application/x-gzip]
Saving to: 'pslibrary.1.0.0.tar.gz'

pslibrary.1.0.0.tar.gz                            100%[=============================================================================================================>]  82.06K   138KB/s    in 0.6s

2024-08-28 15:08:41 (138 KB/s) - 'pslibrary.1.0.0.tar.gz' saved [84026/84026]

$ tar -xzvf pslibrary.1.0.0.tar.gz

Ca.upf、Cu.upf、O.upfをpseudo/ディレクトリにダウンロードする。

$ wget -O ../pseudo/Ca.upf https://pseudopotentials.quantum-espresso.org/upf_files/Ca.pz-spn-kjpaw_psl.1.0.0.UPF

$ wget -O ../pseudo/O.upf https://pseudopotentials.quantum-espresso.org/upf_files/O.pz-n-kjpaw_psl.0.1.UPF

$ wget -O ../pseudo/Cu.upf https://pseudopotentials.quantum-espresso.org/upf_files/Cu.pz-dn-kjpaw_psl.0.2.UPF

scf計算の実行

$ pw.x < CaCuO2.scf.in > CaCuO2.scf.out