用pwmat计算缺陷形成能

![](/media/202306/2023-06-25_221136_3165530.4648732262691454.png)
**如，O替位AlN中Al的缺陷形成能，用缺陷结构能量-完美AlN晶体能量-O原子能量+Al原子能量+Al化学势+完美晶体VBM(pwmat的OUT.OCC可以查看)**

**优化输入文件**
```
4 1
JOB = relax
RELAX_DETAIL = 1 200 0.03
RHO_ERROR = 1.0E-5
IN.ATOM = atom.config
in.psp1 = /share/home/pwmat/test1/haq/NCPP-SG15-PBE/Al.SG15.PBE.UPF
in.psp2 = /share/home/pwmat/test1/haq/NCPP-SG15-PBE/N.SG15.PBE.UPF
in.psp3 = /share/home/pwmat/test1/haq/NCPP-SG15-PBE/O.SG15.PBE.UPF
Ecut = 60
Ecut2 = 240
MP_n123 = 1 1 1 0 0 0
XCFUNCTIONAL = PBE
#HSE_ALPHA = 0.25
OUT.WG = F
```
**自洽输入文件（HSE_ALPHA的值需要测试一下，看看多少时算出来的带隙跟实验值比较相符。）**
```
4 1
JOB = scf
RELAX_DETAIL = 1 200 0.03
RHO_ERROR = 1.0E-5
IN.ATOM = atom.config
in.psp1 = /share/home/pwmat/test1/haq/NCPP-SG15-PBE/Al.SG15.PBE.UPF
in.psp2 = /share/home/pwmat/test1/haq/NCPP-SG15-PBE/N.SG15.PBE.UPF
in.psp3 = /share/home/pwmat/test1/haq/NCPP-SG15-PBE/O.SG15.PBE.UPF
Ecut = 60
Ecut2 = 240
MP_n123 = 1 1 1 0 0 0
XCFUNCTIONAL = HSE
HSE_ALPHA = 0.34
OUT.WG = F
```

**最后以费米能级为变量，画出缺陷形成能的变化，一般看看Ei处，缺陷形成能什么态最小，是正是负**

![](/media/202306/2023-06-30_171951_5517690.9492677488687614.png)

用pwmat计算缺陷形成能

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用pwmat计算缺陷形成能

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