本教程转发自https://blog.sciencenet.cn/home.php?mod=space&uid=3352196&do=blog&quickforward=1&id=1070348

1.普通自洽计算(pw.x<scf.in>scf.out)

&CONTROL
calculation  = 'scf'
prefix       = 'silicon'
restart_mode = 'from_scratch'
wf_collect   = .false.
pseudo_dir   = './',
outdir       = './'
disk_io      = 'low'
tstress      = .true.
tprnfor      = .true.
etot_conv_thr = 1.0d-5
forc_conv_thr = 1.0d-4
/

&SYSTEM
ibrav        = 2,
celldm(1)    = 10.2,
nat          = 2,
ntyp         = 1,
ecutwfc      = 50
ecutrho      = 800
occupations  = 'smearing'
smearing     = 'mp'
degauss      = 0.02
nbnd         = 28
noncolin     = .true.
lspinorb     = .true.
/

&electrons
diagonalization = 'david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-9
/

ATOMIC_SPECIES
Si  28.08600  Si.pbe-n-kjpaw_psl.0.1.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

2.用密集网格k点进行一次非自洽计算(pw.x<nscf.in>nscf.out)

&CONTROL
calculation  = 'nscf'
prefix       = 'silicon'
restart_mode = 'from_scratch'
wf_collect   = .false.
pseudo_dir   = './',
outdir       = './'
disk_io      = 'low'
tstress      = .true.
tprnfor      = .true.
etot_conv_thr = 1.0d-5
forc_conv_thr = 1.0d-4
verbosity    = 'high'
/

&SYSTEM
ibrav        = 2,
celldm(1)    = 10.2,
nat          = 2,
ntyp         = 1,
ecutwfc      = 50
ecutrho      = 738
occupations  = 'smearing'
smearing     = 'mp'
degauss      = 0.02
nbnd         = 28
noncolin     = .true.
lspinorb     = .true.
/

&electrons
diagonalization = 'david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-9
/

ATOMIC_SPECIES
Si  28.08600 Si.pbe-n-kjpaw_psl.0.1.UPF

ATOMIC_POSITIONS  {crystal}
Si 0.000000000 0.000000000 0.000000000
Si 0.250000000 0.250000000 0.250000000
K_POINTS  {automatic}
40 40 40 0 0 0

3.将计算的k点以及相应的本征值，转换成xcrysden软件的bxsf格式(fs.x<fs.in>fs.out)

&fermi
outdir='./'
prefix='silicon'
/

4.采用xcrysden来画图,输入文件为silicon_fs.bxsf

 返回小木虫查看更多