首先先算一个电子自洽
&control
calculation = 'scf'
restart_mode = 'from_scratch'
verbosity = 'high'
disk_io = 'low'
prefix = 'TiSe2'
outdir = './temp'
pseudo_dir = '/public/home/xbliu/espresso/ti-se/pp'
forc_conv_thr = 1D-5
etot_conv_thr = 1D-7
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 0
nat = 24
ntyp = 2
ecutwfc = 100
ecutrho = 400
occupations = 'smearing'
nbnd = 120
smearing = 'mp'
degauss = 0.02
force_symmorphic = .t.
! vdw_corr = 'dft-d3'
/
&electrons
conv_thr = 1D-11
mixing_mode = 'plain'
mixing_beta = 0.7D0
diagonalization = 'david'
scf_must_converge = .true.
/
&ions
!ion_temperature = 'not_controlled'
!tempw = 0.05
/
&cell
press_conv_thr = 0.01
/
ATOMIC_SPECIES
Ti 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
Se 78.971 Se.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
7.087530979 -0.000000000 0.000000000
-3.543765490 6.137981878 -0.000000000
0.000000000 0.000000000 13.487287610
ATOMIC_POSITIONS (crystal)
Ti 1.0000000844 -0.0000000384 0.1867664161
Ti 0.5099660812 -0.0000000900 0.1867635376
Ti 1.0000000947 0.5099654691 0.1867639595
Ti 0.4900346212 0.4900350416 0.1867628365
Ti 0.9999997088 0.0000002912 0.6867657884
Ti 0.4900335128 -0.0000004313 0.6867619670
Ti 1.0000003352 0.4900340039 0.6867611033
Ti 0.5099656080 0.5099655107 0.6867611386
Se 0.1694913270 0.3329177051 0.3020771050
Se 0.6666667226 0.3333336921 0.3016046512
Se 0.1634267986 0.8305096770 0.3020773673
Se 0.6670826134 0.8365729371 0.3020771621
Se 0.1634260455 0.3329171115 0.8020760292
Se 0.6666670061 0.3333335742 0.8016032912
Se 0.1694904094 0.8365731589 0.8020760223
Se 0.6670834098 0.8305094381 0.8020760541
Se 0.3329134774 0.1695180218 0.0713814877
Se 0.8304822680 0.1633965872 0.0713816765
Se 0.3333331471 0.6666668257 0.0718537213
Se 0.8366040955 0.6670863478 0.0713816417
Se 0.3329126226 0.1633952670 0.5713795862
Se 0.8366045385 0.1695173803 0.5713794658
Se 0.3333328906 0.6666672218 0.5718511748
Se 0.8304828294 0.6670877606 0.5713795547
K_POINTS automatic
6 6 3 0 0 0
然后计算一个更密一点的非自洽
&control
calculation = 'nscf'
restart_mode = 'from_scratch'
verbosity = 'high'
disk_io = 'low'
prefix = 'TiSe2'
outdir = './temp'
pseudo_dir = '/public/home/xbliu/espresso/ti-se/pp'
forc_conv_thr = 1D-5
etot_conv_thr = 1D-7
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 0
nat = 24
ntyp = 2
ecutwfc = 100
ecutrho = 400
occupations = 'smearing'
nbnd = 120
smearing = 'mp'
degauss = 0.02
force_symmorphic = .t.
! vdw_corr = 'dft-d3'
/
&electrons
conv_thr = 1D-11
mixing_mode = 'plain'
mixing_beta = 0.7D0
diagonalization = 'david'
scf_must_converge = .true.
/
&ions
!ion_temperature = 'not_controlled'
!tempw = 0.05
/
&cell
press_conv_thr = 0.01
/
ATOMIC_SPECIES
Ti 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
Se 78.971 Se.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
7.087530979 -0.000000000 0.000000000
-3.543765490 6.137981878 -0.000000000
0.000000000 0.000000000 13.487287610
ATOMIC_POSITIONS (crystal)
Ti 1.0000000844 -0.0000000384 0.1867664161
Ti 0.5099660812 -0.0000000900 0.1867635376
Ti 1.0000000947 0.5099654691 0.1867639595
Ti 0.4900346212 0.4900350416 0.1867628365
Ti 0.9999997088 0.0000002912 0.6867657884
Ti 0.4900335128 -0.0000004313 0.6867619670
Ti 1.0000003352 0.4900340039 0.6867611033
Ti 0.5099656080 0.5099655107 0.6867611386
Se 0.1694913270 0.3329177051 0.3020771050
Se 0.6666667226 0.3333336921 0.3016046512
Se 0.1634267986 0.8305096770 0.3020773673
Se 0.6670826134 0.8365729371 0.3020771621
Se 0.1634260455 0.3329171115 0.8020760292
Se 0.6666670061 0.3333335742 0.8016032912
Se 0.1694904094 0.8365731589 0.8020760223
Se 0.6670834098 0.8305094381 0.8020760541
Se 0.3329134774 0.1695180218 0.0713814877
Se 0.8304822680 0.1633965872 0.0713816765
Se 0.3333331471 0.6666668257 0.0718537213
Se 0.8366040955 0.6670863478 0.0713816417
Se 0.3329126226 0.1633952670 0.5713795862
Se 0.8366045385 0.1695173803 0.5713794658
Se 0.3333328906 0.6666672218 0.5718511748
Se 0.8304828294 0.6670877606 0.5713795547
K_POINTS automatic
12 12 6 0 0 0
然后用pp.x处理想要画的电荷
&inputpp
filplot = 'charge'
prefix='TiSe2'
outdir='./temp'
plot_num= 0
! lsign = .t.
! kband = 96
! emin = -6
! emax = -5
/
&plot
filepp(1) = 'charge'
iflag = 3
output_format = 5
fileout = 'charge.xsf'
/
这个是计算总的电荷密度
&inputpp
filplot = 'charge'
prefix='TiSe2'
outdir='./temp'
plot_num= 7
lsign = .t.
kband = 96
! emin = -6
! emax = -5
/
&plot
filepp(1) = 'charge'
iflag = 3
output_format = 5
fileout = 'charge.xsf'
/
这个是计算第96条带Gamma点上的电荷密度
