QE計算電荷密度

首先先算一個電子自洽

&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

然后計算一個更密一點的非自洽

&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處理想要畫的電荷

 &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'
 /

這個是計算總的電荷密度

 &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'
 /

這個是計算第96條帶Gamma點上的電荷密度

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