Quantum ESPRESSO

https://www.bilibili.com/video/BV1YW4y1r7V4/?spm_id_from=333.1007.top_right_bar_window_custom_collection.content.click&vd_source=832ce4c274f0e13482dfb6835a15946a

![](/media/202309/2023-09-26_173111_9361670.1653721154457165.png)

![](/media/202309/2023-09-26_173146_1868420.2988611545351584.png)

输入文件举例：一般在VASP里面优化后就拿到qe里面算自洽了
## 自洽
```
&CONTROL
    calculation='scf'
    prefix='Zr2O'
    restart_mode = 'from_scratch'
    wf_collect = .true.
    pseudo_dir='./'
    outdir='./'
    wfcdir='./'
    verbosity='high'
    tprnfor=.true.
    tstress=.true.
/
&SYSTEM
    ibrav= 0
    nat= 5
    ntyp= 2
    ecutwfc= 100.0
    nbnd = 80
    assume_isolated="2D",
/
&ELECTRONS
    electron_maxstep = 100
    conv_thr = 1.0d-8
    mixing_mode = 'plain'
    mixing_beta = 0.7
    mixing_ndim = 8
    diagonalization = 'david'
    diago_david_ndim = 4
    diago_full_acc = .true.
/
ATOMIC_SPECIES
Zr 91.22 Zr.SG15.PBE.UPF
O  16    O.SG15.PBE.UPF
CELL_PARAMETERS (angstrom)
     3.3733417266623329    0.0000000000000000    0.0000000000000000
    -1.6866961837678962    2.9213702143602753    0.0000000000000000
     0.0000000000000000    0.0000000000000000   23.1999999999999993
ATOMIC_POSITIONS (crystal)
Zr  0.3333335668618392  0.6666664330863188  0.5597377133613590
Zr  0.3333335753146039  0.6666664246334255  0.4402665517063682
O   0.6666650975780982  0.3333349024840169  0.5940153017635283
O   0.6666650497775383  0.3333349502849065  0.4059866752828750
O   0.0000027104679206 -0.0000027104886680  0.5000037578858727
K_POINTS {automatic}
  20 20 1 0 0 0

```
注：nbnd选择以scf.out中这个量为基准，能带数加20%空带
`number of electrons = 8.00`

## 能带
```
&CONTROL
    calculation='bands'
    prefix='Zr2O'
    restart_mode = 'from_scratch'
    wf_collect = .true.
    pseudo_dir='./'
    outdir='./'
    wfcdir='./'
    verbosity='high'
    tprnfor=.true.
    tstress=.true.
/
&SYSTEM
    ibrav= 0
    nat= 5
    ntyp= 2
    ecutwfc= 100.0
    nbnd = 20
    assume_isolated="2D",
/
&ELECTRONS
    electron_maxstep = 100
    conv_thr = 1.0d-8
    mixing_mode = 'plain'
    mixing_beta = 0.7
    mixing_ndim = 8
    diagonalization = 'david'
    diago_david_ndim = 4
    diago_full_acc = .true.
/
ATOMIC_SPECIES
Zr 91.22 Zr.SG15.PBE.UPF
O  16    O.SG15.PBE.UPF
CELL_PARAMETERS (angstrom)
     3.3733417266623329    0.0000000000000000    0.0000000000000000
    -1.6866961837678962    2.9213702143602753    0.0000000000000000
     0.0000000000000000    0.0000000000000000   23.1999999999999993
ATOMIC_POSITIONS (crystal)
Zr  0.3333335668618392  0.6666664330863188  0.5597377133613590
Zr  0.3333335753146039  0.6666664246334255  0.4402665517063682
O   0.6666650975780982  0.3333349024840169  0.5940153017635283
O   0.6666650497775383  0.3333349502849065  0.4059866752828750
O   0.0000027104679206 -0.0000027104886680  0.5000037578858727
K_POINTS crystal_b
 4
 0.0000 0.0000 0.0000 30
 0.5000 0.0000 0.0000 30
 0.3333 0.3333 0.0000 30
 0.0000 0.0000 0.0000 1

```

Quantum ESPRESSO

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Quantum ESPRESSO

【温馨提示：本站文档可配置可见范围，如登录后可见、对特定群组可见等，看不到就是没权限】

注册码获取邮箱 work@liuyaoze.com

注册码获取邮箱
work@liuyaoze.com