Quantum Espresso Hands-On实战训练（三）——DOS计算

最新推荐文章于 2025-03-30 05:59:00 发布

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最新推荐文章于 2025-03-30 05:59:00 发布

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分类专栏： pwscf

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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

total DOS

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
DOS图
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