1.代码
金刚石
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name cdia
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C5.0-s2p2d1 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.000 0.000 0.000 2.0 2.0
2 C 0.890 0.890 0.890 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
1.7800 1.7800 0.0000
1.7800 0.0000 1.7800
0.0000 1.7800 1.7800
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 7 7 7 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.700 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
Band.dispersion on # on|off, default=off
<Band.KPath.UnitCell
3.56 0.00 0.00
0.00 3.56 0.00
0.00 0.00 3.56
Band.KPath.UnitCell>
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 5
<Band.kpath
25 0.0 0.0 0.0 1.0 0.0 0.0 g X
25 1.0 0.0 0.0 1.0 0.5 0.0 X W
25 1.0 0.5 0.0 0.5 0.5 0.5 W L
25 0.5 0.5 0.5 0.0 0.0 0.0 L g
25 0.0 0.0 0.0 1.0 0.0 0.0 g X
Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=2
num.LUMOs 1 # default=2
MO.Nkpoint 2 # default=1
<MO.kpoint
0.0 0.0 0.0
0.0 0.0 0.2
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -25.0 20.0 # default = -20 20
Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3石墨烯
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Graphite_STM
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.000000000 0.000000000 0.000000000 2.0 2.0
2 C 2.840000000 0.000000000 0.000000000 2.0 2.0
3 C 0.710000000 1.229756000 0.000000000 2.0 2.0
4 C 2.130000000 1.229756000 0.000000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
4.26000000000000 0.00000000000000 0.00000000000000
0.00000000000000 2.45951214674781 0.00000000000000
0.00000000000000 0.00000000000000 10.00000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 5 5 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.002 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# partial charge calculation
#
partial.charge on # on|off, default=off
partial.charge.energy.window 2.0 # in eV
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 10 10 1 # default = Kgrid1 Kgrid2 Kgrid3在终端下输入
./openmx Graphite_STM.dat计算完成后得到一大堆Graphite_STM开头的文件
其中就有一个Band文件，这个里面就有能带啦
./bandgnu13 Graphite_STM.Band终端显示
Graphite_STM.GNUBAND is made实际文件夹下多了两个文件，一个是.GNUBAND文件，另一个是数据.BANDDAT1文件
接下来就可以用gnuplot画出能带图
gnuplot Graphite_STM.GNUBAND2.能带图解算过程
2.1矩形原胞
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Graphene_1
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 3
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.000000000 0.000000000 0.000000000 2.0 2.0
2 C 0.710000000 1.229756000 0.000000000 2.0 2.0
3 C 0.710000000 1.000000000 0.000000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
0.00000000000000 -2.45951214674781 0.00000000000000
2.13000000000000 1.22975600000000 0.00000000000000
0.00000000000000 0.00000000000000 10.00000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 5 5 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.002 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
Band.dispersion on
Band.Nkpath 5
<Band.kpath
25 0.0 0.0 0.0 1.0 0.0 0.0 g X
25 1.0 0.0 0.0 1.0 0.5 0.0 X W
25 1.0 0.5 0.0 0.5 0.5 0.5 W L
25 0.5 0.5 0.5 0.0 0.0 0.0 L g
25 0.0 0.0 0.0 1.0 0.0 0.0 g X
Band.kpath>
#
# partial charge calculation
#
partial.charge on # on|off, default=off
partial.charge.energy.window 2.0 # in eV
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 10 10 1 # default = Kgrid1 Kgrid2 Kgrid3对应的能带图
2.2平行四边形原胞
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Graphene_2
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.000000000 0.710000000 0.000000000 2.0 2.0
2 C 0.000000000 -0.71000000 0.000000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
1.22980000000000 2.13000000000000 0.00000000000000
1.22980000000000 -2.13000000000000 0.00000000000000
0.00000000000000 0.00000000000000 10.00000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 5 5 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.002 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
Band.dispersion on
Band.Nkpath 3
<Band.kpath
25 0.0 0.0 0.0 0.5 0.0 0.0 g M
25 0.5 0.0 0.0 0.5 0.5 0.0 M K
25 0.5 0.5 0.0 0.0 0.0 0.0 K g
Band.kpath>
#
# partial charge calculation
#
partial.charge on # on|off, default=off
partial.charge.energy.window 2.0 # in eV
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 10 10 1 # default = Kgrid1 Kgrid2 Kgrid3对应的能带图
2.3经坐标调整之后的能带
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Graphene_3
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.000000000 0.710000000 0.000000000 2.0 2.0
2 C 0.000000000 -0.71000000 0.000000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
1.22980000000000 2.13000000000000 0.00000000000000
1.22980000000000 -2.13000000000000 0.00000000000000
0.00000000000000 0.00000000000000 10.00000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 5 5 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.002 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
Band.dispersion on
Band.Nkpath 3
<Band.kpath
25 0.0 0.0 0.0 1.0 0.0 0.0 G K
25 1.0 0.0 0.0 0.5 0.5 0.0 K M
25 0.5 0.5 0.0 0.0 0.0 0.0 M G
Band.kpath>
#
# partial charge calculation
#
partial.charge on # on|off, default=off
partial.charge.energy.window 2.0 # in eV
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 10 10 1 # default = Kgrid1 Kgrid2 Kgrid3对应的能带图
2.4将K点路径在2.3的基础上减少
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Graphene_4
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.000000000 0.710000000 0.000000000 2.0 2.0
2 C 0.000000000 -0.71000000 0.000000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
1.22980000000000 2.13000000000000 0.00000000000000
1.22980000000000 -2.13000000000000 0.00000000000000
0.00000000000000 0.00000000000000 20.00000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 5 5 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.002 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
Band.dispersion on
Band.Nkpath 3
<Band.kpath
25 0.0 0.0 0.0 -0.333 0.667 0.0 G K
25 -0.333 0.667 0.0 0.0 0.5 0.0 K M
25 0.0 0.5 0.0 0.0 0.0 0.0 M G
Band.kpath>
#
# partial charge calculation
#
partial.charge on # on|off, default=off
partial.charge.energy.window 2.0 # in eV
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 10 10 1 # default = Kgrid1 Kgrid2 Kgrid3对应的能带
3.正确的能带图
感觉这个文献中的图也不对，在K点导带和价带没有切点啊，自己又在自己上面的结构基础上修改K点路径如下，得到第七版Graphene_7.dat
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Graphene_7
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.000000000 0.710000000 0.000000000 2.0 2.0
2 C 0.000000000 -0.71000000 0.000000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
1.22980000000000 2.13000000000000 0.00000000000000
1.22980000000000 -2.13000000000000 0.00000000000000
0.00000000000000 0.00000000000000 20.00000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 5 5 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.002 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
Band.dispersion on
Band.Nkpath 3
<Band.kpath
25 0.5 0.0 0.0 0.333 0.333 0.0 M K
25 0.333 0.333 0.0 0.0 0.0 0.0 K G
25 0.0 0.0 0.0 0.5 0.0 0.0 G M
Band.kpath>
#
# partial charge calculation
#
partial.charge on # on|off, default=off
partial.charge.energy.window 2.0 # in eV
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 10 10 1 # default = Kgrid1 Kgrid2 Kgrid3对应的能带图如下
