系列文章目录
Quantum Espresso Hands-On实战训练(一)——DFT能带计算
Quantum Espresso Hands-On实战训练(二)——HSE计算
计算步骤
1. scf
2. ncsf或bands
3. 后处理
scf输入文件
&CONTROL
title = 'LDA.inp' ,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
pseudo_dir = '/home/flyingd/Desktop/LDADOS/pseorsu/' ,
/
&SYSTEM
ibrav = 0,
nat = 2,
ntyp = 1,
ecutwfc = 50 ,
ecutrho = 200 ,
nbnd = 8,
occupations = 'smearing' ,
degauss = 1d-9 ,
smearing = 'gaussian' ,
/
&ELECTRONS
/
CELL_PARAMETERS angstrom
-0.000000000 2.681233128 2.681233128
2.681233128 -0.000000000 2.681233128
2.681233128 2.681233128 0.000000000
ATOMIC_SPECIES
Si 28.08550 Si.pz-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Si 0.000000000 0.000000000 0.000000000
Si 0.250000000 0.250000000 0.250000000
K_POINTS automatic
10 10 10 0 0 0
nscf输入文件
&CONTROL
title = 'LDA.inp' ,
calculation = 'nscf' ,
pseudo_dir = '/home/flyingd/Desktop/LDA/pseorsu/' ,
/
&SYSTEM
ibrav = 0,
nat = 2,
ntyp = 1,
ecutwfc = 50 ,
ecutrho = 200 ,
nbnd = 8,
occupations = 'tetrahedra' ,
degauss = 1d-9 ,
smearing = 'gaussian' ,
/
&ELECTRONS
/
CELL_PARAMETERS angstrom
-0.000000000 2.681233128 2.681233128
2.681233128 -0.000000000 2.681233128
2.681233128 2.681233128 0.000000000
ATOMIC_SPECIES
Si 28.08550 Si.pz-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Si 0.000000000 0.000000000 0.000000000
Si 0.250000000 0.250000000 0.250000000
K_POINTS automatic
20 20 20 0 0 0
后处理一
dos.inp
&DOS
prefix='pwscf',
outdir='./'
Emin=-10.0, Emax=25.0, DeltaE=0.1
fildos='dos.dat'
/
运行dos.x -i dos.inp得到dos.dat
运行脚本
#!/bin/bash
gnuplot -persist <<EOF
set term x11
plot "dos.dat" with line lw 2
EOF
后处理二
新建projwfc.inp
&PROJWFC
prefix='pwscf',
outdir='./'
Emin=-10.0, Emax=25.0, DeltaE=0.1
filpdos='fdos.dat'
filproj='proj.dat'
/
运行projwfc.x -i projwfc.inp
执行脚本
#!/bin/bash
gnuplot -persist <<EOF
set xlabel "E(eV)"
set ylabel "a. u."
set title "Proj DOS"
set term png
set out 'pdos.png'
set key reverse
plot "fdos.dat.pdos_atm#1(Si)_wfc#2(p)" using 1:2 with line lw 2 t "s-orbital", "fdos.dat.pdos_atm#1(Si)_wfc#1(s)" using 1:3 with line lw 2 t "p-orbital","dos.dat" using 1:2 with line lw 2 t "total-dos"
EOF
得到更为细致的DOS
Quantum Espresso Hands-On实战训练(一)——DFT能带计算
Quantum Espresso Hands-On实战训练(二)——HSE计算