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
用QE画能带结构图
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
select_projections = 3-10
你还可以在这10个里再单独选一些出来
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.
/