使用Wannier90绘制Band Structure

赵文博Zhao

已于 2023-11-28 17:36:52 修改

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文章标签： python

于 2022-10-04 09:49:19 首次发布

本文链接：https://blog.csdn.net/lielie12138/article/details/127159365

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1.自洽计算

计算scf和声子，收集计算结果

在计算声子的文件夹中运行
~/soft/qe/EPW/bin/pp.py

注意！收集的dvscf文件只能是这个名字！
mv h3s.h3sdv_q16 h3s.dvscf_q16

mkdir pb.save
cp ../phonon/pb.save/charge-density.dat pb.save/
cp ../phonon/pb.save/data-file-schema.xml pb.save/

2.nscf.in

ibrun $PATHQE/bin/pw.x -nk 4 -in pb.nscf.in > pb.nscf.out

&control
calculation='nscf'
restart_mode='from_scratch',
prefix='pb',
pseudo_dir = '../',
outdir='./'
/
&system
ibrav= 2,
celldm(1) = 9.2225583816,
nat= 1,
ntyp= 1,
ecutwfc = 30.0
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.05
nbnd=10
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Pb 207.2 pb_s.UPF
ATOMIC_POSITIONS
Pb 0.00 0.00 0.00
K_POINTS crystal
216
0.00000000 0.00000000 0.00000000 4.629630e-03
0.00000000 0.00000000 0.16666667 4.629630e-03
0.00000000 0.00000000 0.33333333 4.629630e-03
...

后面K点的填充方式

/work2/06868/giustino/EPW-SCHOOL/q-e/wannier90-3.1.0-par/utility/kmesh.pl 6 6 6

ps.这个一般选q点
ps.找不到这个说明你就没装epw,make epw试试

3. ex3.win

wannier90.x -pp ex1

use_ws_distance = .true.

num_bands       = 20 ！必须和nbnd里一样
num_wann        = 8 ！选择规则后头有
num_iter        = 200
dis_win_min     = -16
dis_win_max     = 25
dis_froz_min    = -16
dis_froz_max    = 15
select_projections = 3-10

iprint           =    2


!! To plot the WFs
! restart                =  plot
wannier_plot           =  true
wannier_plot_supercell =  3
bands_plot      =  true
bands_num_points = 50
begin projections
H  :s
Ca :s;p
end projectionsi

Begin Kpoint_Path
G 0.00  0.00  0.00 H 0.50 -0.50  0.50
H 0.50 -0.50  0.50 N 0.00  0.00  0.50
N 0.00  0.00  0.50 P 0.25  0.25  0.25
P 0.25  0.25  0.25 G 0.00  0.00  0.00
G 0.00  0.00  0.00 N 0.00  0.00  0.50
End Kpoint_Path

begin unit_cell_cart
Ang
   -1.7841922537637098     1.7841922537637089     1.7841922537637098
    1.7841922537637094    -1.7841922537637094     1.7841922537637076
    1.7841922537637085     1.7841922537637120    -1.7841922537637089
end unit_cell_cart

begin atoms_cart/atoms_frac(前一个是笛卡尔坐标，后一个是分数坐标)
ang
Ca    -0.0000000000000000    -0.0000000000000000    -0.0000000000000000
H     -0.0000000303571052     0.8920960357096880     1.7841922231040419
H     1.7841921624906880     0.8920958537687740    -0.0000000909704597
H    -0.0000000303571058     1.7841921927469393     0.8920960357096882
H     1.7841922837173965    -0.0000000606133539     0.8920960964238942
H     0.8920961873943533     1.7841922231040441    -0.0000000606133546
H     0.8920960660667908    -0.0000000909704581     1.7841921927469375
end atoms_cart

mp_grid : 6 6 6

和nscf.in里一样，但是要去掉第四行
  0.00000000  0.00000000  0.00000000
...
  0.87500000  0.87500000  0.87500000
end kpoints

3.1填写k_points


/work2/06868/giustino/EPW-SCHOOL/q-e/wannier90-3.1.0-par/utility/kmesh.pl 6 6 6 | awk '{print$1,$2,$3}' >> cah6.win

3.2 投影参数的选择

在这里插入图片描述
用QE画能带结构图

在这里插入图片描述
看一下费米面附近你想投影的部分都有什么成分，Ca的4s,4p，H的1s.一共19个带

怎么确认你确实投影了十个带呢？
看ca.wout
前三个是原子位置，l,mr,r是量子数
在这里插入图片描述

select_projections = 3-10
你还可以在这10个里再单独选一些出来
在这里插入图片描述
红色线：整个能量范围，可以选的大一点
绿色线：投影范围，选费米面附近

更详细的说明见“EPW求解。。。。”那一篇笔记的最后一部分

4.pw2wannier90.x

/pw2wannier90.x < 06_pw2wan.in > pw2wan.out

wannier90.x ex1

&inputpp
outdir = ’out/’
prefix = ’si’
seedname = ’ex1’
write_amn = .true.
write_mmn = .true.
write_unk = .true.
/