Quantum Espresso Hands-On实战训练（二）——HSE计算

系列文章目录

Quantum Espresso Hands-On实战训练（一）——DFT能带计算

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计算过程

1. scf

2. 后处理

pwscf

输入文件

 &CONTROL
                       title = 'hse.inp' ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  pseudo_dir = '/home/flyingd/Desktop/HSE-band/pseorsu/' ,
                 lkpoint_dir = .true. ,
 /
 &SYSTEM
                       ibrav = 0,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 50 ,
                     ecutrho = 200 ,
                        nbnd = 8,
                   input_dft = 'hse' ,
                 occupations = 'smearing' ,
                     degauss = 1d-9 ,
                    smearing = 'gaussian' ,
            exxdiv_treatment = 'gygi-baldereschi' ,
       x_gamma_extrapolation = .true. ,
                        nqx1 = 3 ,
                        nqx2 = 3 ,
                        nqx3 = 3 ,
 /
 &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.pbe-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 
  6 6 6   0 0 0 

后处理

1. bands.x

bands.inp：

&bands
prefix='pwscf',
outdir='./'
filband='bd.dat'
lp=.true.
/

运行 bands.x -i bands.inp

2. plotband.x

代码如下（示例）：

plotband.x <<EOF
bd.dat
-10,20
xmgr
z.ps
7.4413
1,7.4413

即可获得能带图

对比以下LDA计算的能带图

Quantum Espresso Hands-On实战训练（一）——DFT能带计算