# vasp+wannier90计算费米面

Vasp计算费米面需要与wannier90结合：

1. 编译与wannier90接口的vasp版本【自己度娘】；

2. INCAR添加参数 LWANNIER90 = .TRUE.  ，运行vasp产生*win文件；

INCAR 例子：

SYSTEM = BP

ENCUT = 500

ISTART = 0

ICHARG = 2

ISMEAR = 1

SIGMA = 0.05

ISIF=3

NSW=0

IBRION=2

PREC=Accurate

PSTRESS=20.00

NBANDS = 48

LWANNIER90 = .TRUE.

3. 编辑*win文件  【多看wannier90说明书】

win文件例子：

num_wann =  16 !  [与投影轨道总数目一致，这里我们用P:s,px,py,pz共计4轨道，原胞有4个P，所以一共

！ 16 个瓦尼尔轨道]

num_bands = 16    ！ 【一般大于等于瓦尼尔轨道】

exclude_bands:17-48 ！ 【排除不用的】

Begin Projections

P:s,px,py,pz

End Projections

dis_num_iter = 500

num_iter = 500

fermi_energy = 6.53483759

fermi_surface_plot = true      ！ 费米面计算

fermi_surface_num_points = 50

bands_plot = true

bands_num_points = 100

begin kpoint_path

Z  0.50000  0.50000  0.00000  M  0.00000  0.50000  0.00000

M  0.00000  0.50000  0.00000  G  0.00000  0.00000  0.00000

G  0.00000  0.00000  0.00000  X  0.00000  0.00000  0.50000

X  0.00000  0.00000  0.50000  L  0.50000  0.50000  0.50000

L  0.50000  0.50000  0.50000  Z  0.50000  0.50000  0.00000

Z  0.50000  0.50000  0.00000  G  0.00000  0.00000  0.00000

end kpoint_path

begin unit_cell_cart

5.5262416    -0.0246604     0.0000000

4.5335619     3.1601853     0.0000000

0.0000000     0.0000000     4.3795770

end unit_cell_cart

mp_grid =    16    16    16

begin kpoints

0.000000000000      0.000000000000      0.000000000000

0.062500000000      0.000000000000      0.000000000000

0.125000000000      0.000000000000      0.000000000000

0.187500000000      0.000000000000      0.000000000000

0.250000000000      0.000000000000      0.000000000000

0.312500000000      0.000000000000      0.000000000000

0.375000000000      0.000000000000      0.000000000000

0.437500000000      0.000000000000      0.000000000000

0.500000000000      0.000000000000      0.000000000000

0.062500000000      0.062500000000      0.000000000000

0.125000000000      0.062500000000      0.000000000000

0.187500000000      0.062500000000      0.000000000000

0.250000000000      0.062500000000      0.000000000000

0.312500000000      0.062500000000      0.000000000000

0.375000000000      0.062500000000      0.000000000000

...............................      ................................       ............................... (省略一万数字)

4. 修改好*win文件后，然后再次运行vasp进行轨道投影；而后运行wannier90.x命令计算性质；最后得到*bxsf文件就是费米面数据，可以用Xcrysden软件打开处理。

mpirun -n 24  /share/soft/vasp_intelmpi/bin/vasp5.4.1_Wannier90/vasp_std

mpirun -n 24   /share/soft/wannier90-1.2/wannier90.x    wannier90

https://wap.sciencenet.cn/blog-685489-1089121.html

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