Quantum Espresso Hands-On实战训练（六）——Fatband能带计算

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
Quantum Espresso Hands-On实战训练（三）——DOS计算
Quantum Espresso Hands-On实战训练（四）——波函数可视化
Quantum Espresso Hands-On实战训练（五）——电荷密度可视化

---

一、计算过程

Fatband绘制建议采用DFTtoolbox https://github.com/pipidog/DFTtoolbox。非常方便

1. scf及nscf常规操作

2. 投影状态密度计算

3. bands计算

4. 投影能带计算

5. 绘图

以上所需文件命名参考

mpirun -np 2 pw.x < pw.scf.in > pw.scf.out
projwfc.x < projwfc.dos.in > projwfc.dos.out
mpirun -np 2 pw.x < pw.bands.in > pw.bands.out
projwfc.x < projwfc.fat.in > projwfc.fat.out

二、scf及nscf

常规操作，pw.x输入文件可参考

 &CONTROL
                       title = 'scf.inp' ,
                 calculation = 'nscf' ,
                  pseudo_dir = '/home/flyingd/Desktop/fermiSurface/pse/' ,
 /
 &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.vbc.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 

三、投影状态密度计算

新建projwfc.dos.in

 &projwfc
    outdir='./'
    prefix='pwscf'
    lsym=.true.
    filproj = 'pdos'
 /

运行

projwfc.x < projwfc.dos.in > projwfc.dos.out

四、bands计算

pw.x输入文件

 &CONTROL
                       title = 'LDA.inp' ,
                 calculation = 'bands' ,
                  pseudo_dir = '/home/flyingd/Desktop/fermiSurface/pse/' ,
 /
 &SYSTEM
                       ibrav = 0,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 50 ,
                     ecutrho = 200 ,
                        nbnd = 8,
                       nosym = .false. ,
                 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.vbc.UPF 
ATOMIC_POSITIONS crystal 
   Si      0.000000000    0.000000000    0.000000000    
   Si      0.250000000    0.250000000    0.250000000    
K_POINTS crystal_b
5 
   0.5000000000   0.5000000000   0.5000000000   20  !L
   0.0000000000   0.0000000000   0.0000000000   20   ! Gamma
   0.5000000000   0.0000000000   0.5000000000   15   !X
   0.5000000000   0.2500000000   0.7500000000   10  ！W
   0.6250000000   0.2500000000   0.6250000000    1 ！U

mpirun -np 2 pw.x < pw.bands.in > pw.bands.out

五、投影能带计算

新建projwfc.fat.in

 &projwfc
    outdir='./'
    prefix='pwscf'
    lsym=.false.
    filproj = 'fatband'
 /

projwfc.x < projwfc.fat.in > projwfc.fat.out

六、绘图

复制DFTtoolbox的例子文件qe_pp.py，修改

run_task=[1,2,3,4,5,6]
wkdir=os.path.dirname(os.path.realpath(__file__))
# band_read & fatband_read 
Ef=6.37      #需修改
#band_plot
kdiv=[20,20,15,10,1]    #需修改对应与bands的K点间隔点数或权重
klabel=['L','$\Gamma$','X','W','U']#需修改
Ebound='default'      #需修改
#[-10,15]
#fatband_plot
state_grp=[['1:1/0/b/a'],['2:2/1/a/a']]    #需修改,对应原子，轨道，等等，最后得到的fatband图

运行后得到
能带图

p轨道能带贡献

s轨道能带贡献

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
Quantum Espresso Hands-On实战训练（三）——DOS计算
Quantum Espresso Hands-On实战训练（四）——波函数可视化
Quantum Espresso Hands-On实战训练（五）——电荷密度可视化