输运性质：计算伏安特性曲线

准备OPSCAR，注意一层可能太小了，扩胞一下，输入命令

phonopy -d --dim="2 1 1" -c POSCAR-unitcell

输入：vasp2omx，产生openmx的输入文件，计算输运方向的k点增加，并输入文件中加入两行：

NEGF.output_hks on
NEGF.filename.hks lead-AlSb.hks

使用脚本 bash transelectro open.in 2 ，产生散射区

输入文件如下：

#  This was generated by OpenMX Viewer

System.CurrrentDirectory         ./
System.Name                     abc
level.of.stdout                   1
level.of.fileout                  1
DATA.PATH /public/sourcecode/openmx_DATA19

Species.Number                     2
<Definition.of.Atomic.Species
  Al    Al7.0-s2p2d1     Al_PBE19
  Sb    Sb7.0-s3p2d2     Sb_PBE19
Definition.of.Atomic.Species>

Atoms.SpeciesAndCoordinates.Unit   Ang
LeftLeadAtoms.Number     8
<LeftLeadAtoms.SpeciesAndCoordinates
  1 Al     2.00608658800000     2.11167001700000     9.99359321600000 1.5 1.5
  2 Al     6.01825976400000     2.11167001700000     9.99359321600000 1.5 1.5
  3 Al     0.00000000000000     0.00000000000000     9.99359321600000 1.5 1.5
  4 Al     4.01217317600000     0.00000000000000     9.99359321600000 1.5 1.5
  5 Sb     2.00608658800000     0.00000000000000     8.19626709700000 7.5 7.5
  6 Sb     6.01825976400000     0.00000000000000     8.19626709700000 7.5 7.5
  7 Sb     0.00000000000000     2.11167001700000    11.79091933500000 7.5 7.5
  8 Sb     4.01217317600000     2.11167001700000    11.79091933500000 7.5 7.5
LeftLeadAtoms.SpeciesAndCoordinates>

Atoms.Number        16
<Atoms.SpeciesAndCoordinates
  1 Al    10.03043293960000     2.11167001700000     9.99359321600000 1.5 1.5
  2 Al    14.04260611560000     2.11167001700000     9.99359321600000 1.5 1.5
  3 Al     8.02434635160000     0.00000000000000     9.99359321600000 1.5 1.5
  4 Al    12.03651952760000     0.00000000000000     9.99359321600000 1.5 1.5
  5 Sb    10.03043293960000     0.00000000000000     8.19626709700000 7.5 7.5
  6 Sb    14.04260611560000     0.00000000000000     8.19626709700000 7.5 7.5
  7 Sb     8.02434635160000     2.11167001700000    11.79091933500000 7.5 7.5
  8 Sb    12.03651952760000     2.11167001700000    11.79091933500000 7.5 7.5
  9 Al    18.05477929120000     2.11167001700000     9.99359321600000 1.5 1.5
 10 Al    22.06695246720000     2.11167001700000     9.99359321600000 1.5 1.5
 11 Al    16.04869270320000     0.00000000000000     9.99359321600000 1.5 1.5
 12 Al    20.06086587920000     0.00000000000000     9.99359321600000 1.5 1.5
 13 Sb    18.05477929120000     0.00000000000000     8.19626709700000 7.5 7.5
 14 Sb    22.06695246720000     0.00000000000000     8.19626709700000 7.5 7.5
 15 Sb    16.04869270320000     2.11167001700000    11.79091933500000 7.5 7.5
 16 Sb    20.06086587920000     2.11167001700000    11.79091933500000 7.5 7.5
Atoms.SpeciesAndCoordinates>

RightLeadAtoms.Number     8
<RightLeadAtoms.SpeciesAndCoordinates
  1 Al    26.07912564280000     2.11167001700000     9.99359321600000 1.5 1.5
  2 Al    30.09129881880000     2.11167001700000     9.99359321600000 1.5 1.5
  3 Al    24.07303905480000     0.00000000000000     9.99359321600000 1.5 1.5
  4 Al    28.08521223080000     0.00000000000000     9.99359321600000 1.5 1.5
  5 Sb    26.07912564280000     0.00000000000000     8.19626709700000 7.5 7.5
  6 Sb    30.09129881880000     0.00000000000000     8.19626709700000 7.5 7.5
  7 Sb    24.07303905480000     2.11167001700000    11.79091933500000 7.5 7.5
  8 Sb    28.08521223080000     2.11167001700000    11.79091933500000 7.5 7.5
RightLeadAtoms.SpeciesAndCoordinates>



scf.XcType                    GGA-PBE
scf.SpinPolarization          on
scf.ElectronicTemperature     300.0
scf.energycutoff              220.0
scf.maxIter                   100
scf.EigenvalueSolver          NEGF
scf.Kgrid                     100 8  1
scf.Mixing.Type               rmm-diisk
scf.Init.Mixing.Weight        0.05
scf.Min.Mixing.Weight         0.01
scf.Max.Mixing.Weight         0.30
scf.Mixing.History            25
scf.Mixing.StartPulay         15
scf.criterion                 1.0e-7

MD.Type                       nomd
MD.maxIter                    1
MD.TimeStep                   1.0
MD.Opt.criterion              0.0003

NEGF.filename.hks.l lead-AlSb.hks
NEGF.filename.hks.r lead-AlSb.hks

NEGF.Num.Poles 100 # defalut=150
NEGF.scf.Kgrid 8 1 # defalut=1 1
NEGF.SCF.Iter.Band 20
NEGF.Poisson.Solver FD # FD|FFT, default=FD
NEGF.bias.voltage 1.0 # default=0.0 (eV)          #代表偏压
NEGF.bias.neq.im.energy 0.01 # default=0.01 (eV)
NEGF.bias.neq.energy.step 0.02 # default=0.02 (eV)
NEGF.gate.voltage 1.0 # default=0.0 (in eV)

NEGF.tran.Analysis on # default on
NEGF.tran.energyrange -1 1 1.0e-3 # default=-10.0 10.0 1.0e-3 (eV)
NEGF.tran.energydiv 3 # default=200
NEGF.tran.Kgrid 30 1 # default= 1 1