ERROR: PAOs of atoms of L|C|R can overlap only to the next nearest region. |
- Date: 2023/11/21 14:32
- Name: Tom
- Dear sir:
When I use openMX to calculate Transport Properties with NEGF,there is one error interrupts the process.
I would appreciate it if you could help me with this.
The error is as follows:
TRAN_Check_Region()
The length between atomA=17(region C) and atomB=1(region L) is too short for the transport calculation.
distance=11.183786 rcutA=7.000000 rcutB=7.000000
ERROR: PAOs of atoms of L|C|R can overlap only to the next nearest region.
---Below is the input file：
-------------------Lead-l.dat----------------
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name lead-H-l
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
NEGF.output_hks on
NEGF.filename.hks lead-H-l.hks
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Co Co6.0H-s2p2d1 Co_PBE19H
Cr Cr6.0-s2p2d1 Cr_PBE19
Al Al7.0-s2p1d1 Al_PBE19
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 16
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Al 0.000000 0.000000 19.854701 1.5 1.5 0 0 0 0 0 off
2 Al 0.000000 2.821000 16.999797 1.5 1.5 0 0 0 0 0 off
3 Al 2.821000 0.000000 16.999797 1.5 1.5 0 0 0 0 0 off
4 Al 2.821000 2.821000 19.854701 1.5 1.5 0 0 0 0 0 off
5 Cr 2.821000 0.000000 19.854701 8 6 0 0 0 0 0 off
6 Cr 2.821000 2.821000 16.999797 8 6 0 0 0 0 0 off
7 Cr 0.000000 0.000000 16.999797 8 6 0 0 0 0 0 off
8 Cr 0.000000 2.821000 19.854701 8 6 0 0 0 0 0 off
9 Co 1.410500 1.410500 18.427142 10 7 0 0 0 0 0 off
10 Co 1.410500 4.231500 18.427142 10 7 0 0 0 0 0 off
11 Co 1.410500 4.231500 15.572452 10 7 0 0 0 0 0 off
12 Co 1.410500 1.410500 15.572452 10 7 0 0 0 0 0 off
13 Co 4.231500 1.410500 15.572452 10 7 0 0 0 0 0 off
14 Co 4.231500 4.231500 15.572452 10 7 0 0 0 0 0 off
15 Co 4.231500 4.231500 18.427142 10 7 0 0 0 0 0 off
16 Co 4.231500 1.410500 18.427142 10 7 0 0 0 0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.000000 0.000000 8.52
5.709500 0.000000 0.000000
0.000000 5.709500 0.000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.SpinOrbit.Coupling Off # On|Off, default=off
scf.Constraint.NC.Spin Off
scf.Hubbard.U off # on|off, default=off
scf.DFTU.Type 1 # 1:Simplified(Dudarev)|2:General, default=1)
scf.Hubbard.Occupation dual # onsite|full|dual, default=dual
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 220.0 # default=150 (Ry)
scf.maxIter 3000 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 50 1 1 # means n1 x n2 x n3
scf.Generation.Kpoint regular # regular|MP
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.05 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.3 # default=0.40
scf.Kerer.factor 10 #default=1.00
scf.Mixing.History 50 # default=5
scf.Mixing.StartPulay 30 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
Energy.Decomposiyion on #default=off
---------------------------Lead-r.dat----------------------------------------------
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name lead-H-r
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
NEGF.output_hks on
NEGF.filename.hks lead-H-r.hks
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Co Co6.0H-s2p2d1 Co_PBE19H
Cr Cr6.0-s2p2d1 Cr_PBE19
Al Al7.0-s2p1d1 Al_PBE19
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 16
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Al 0.000000 0.000000 1.800212 1.5 1.5 180 0 0 0 0 off
2 Al 0.000000 2.821000 4.654942 1.5 1.5 180 0 0 0 0 off
3 Al 2.821000 0.000000 4.654942 1.5 1.5 180 0 0 0 0 off
4 Al 2.821000 2.821000 1.800212 1.5 1.5 180 0 0 0 0 off
5 Cr 2.821000 0.000000 1.800212 8 6 180 0 0 0 0 off
6 Cr 2.821000 2.821000 4.654942 8 6 180 0 0 0 0 off
7 Cr 0.000000 0.000000 4.654942 8 6 180 0 0 0 0 off
8 Cr 0.000000 2.821000 1.800212 8 6 180 0 0 0 0 off
9 Co 1.410500 1.410500 3.227557 10 7 180 0 0 0 0 off
10 Co 1.410500 4.231500 3.227557 10 7 180 0 0 0 0 off
11 Co 1.410500 4.231500 6.082287 10 7 180 0 0 0 0 off
12 Co 1.410500 1.410500 6.082287 10 7 180 0 0 0 0 off
13 Co 4.231500 1.410500 6.082287 10 7 180 0 0 0 0 off
14 Co 4.231500 4.231500 6.082287 10 7 180 0 0 0 0 off
15 Co 4.231500 4.231500 3.227557 10 7 180 0 0 0 0 off
16 Co 4.231500 1.410500 3.227557 10 7 180 0 0 0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.000000 0.000000 8.52
5.709500 0.000000 0.000000
0.000000 5.709500 0.000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.SpinOrbit.Coupling Off # On|Off, default=off
scf.Constraint.NC.Spin Off
scf.Hubbard.U off # on|off, default=off
scf.DFTU.Type 1 # 1:Simplified(Dudarev)|2:General, default=1)
scf.Hubbard.Occupation dual # onsite|full|dual, default=dual
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 220.0 # default=150 (Ry)
scf.maxIter 3000 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 50 1 1 # means n1 x n2 x n3
scf.Generation.Kpoint regular # regular|MP
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.05 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.45 # default=0.40
scf.Kerer.factor 10 #default=1.00
scf.Mixing.History 50 # default=5
scf.Mixing.StartPulay 30 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
Energy.Decomposiyion on #default=off
-------------------------NEGF-0.0.dat----------------------------------------------------
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name negf-H-0.0
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# NEGF
#
NEGF.filename.hks.l lead-H-l.hks
NEGF.filename.hks.r lead-H-r.hks
NEGF.SCF.Iter.Band 100 # default=6
NEGF.Num.Poles 200 # defalut=150
NEGF.scf.Kgrid 3 3 # defalut=1 1,k point
NEGF.bias.voltage 0.0 # default=0.0 (eV),source drain voltage
NEGF.bias.neq.im.energy 0.01 # default=0.01 (eV)
NEGF.bias.neq.energy.step 0.02 # default=0.02 (eV)
NEGF.Poisson.Solver FD # FD/FFT,default=FD
#NEGF.gate.voltage 0.1 # default=0.0ev,gate voltage
#
# NEGF DOS
#
Dos.fileout off # on|off, default=off
NEGF.Dos.energyrange -20.0 20.0 1.0e-4 #default=-10.0 10.0 5.0e-3 (eV)
NEGF.Dos.energy.div 4000 # default=200
NEGF.Dos.Kgrid 100 100 # default=1 1
#
# Transmission & Eigen Channel Analysis
#
NEGF.tran.Analysis on # default on,transmission,total current,conductance
NEGF.tran.CurrentDensity on # default on,Real-space charge/spin current density
NEGF.tran.energyrange -5 5 0.005 # default=-10.0 10.0 5.0e-3 (eV)
NEGF.tran.energydiv 200 # default=200
NEGF.tran.Kgrid 4 4 # default= 1 1,larger than that by NEGF.scf.Kgrid
NEGF.tran.Channel on # default on,Eigenchannel analysis
NEGF.Channel.Nkpoint 1 # default 1
<NEGF.Channel.kpoint
0.0 0.0
NEGF.Channel.kpoint> # default 0.0 0.0
NEGF.Channel.Nenergy 1 # default 1
<NEGF.Channel.energy
0.0
NEGF.Channel.energy> # default 0.0
NEGF.Channel.Num 5 # defualt=5(for collinear), 10(for Non-collinear)
#
# Definition of Atomic Species
#
Species.Number 4
<Definition.of.Atomic.Species
P P7.0-s2p2d1 P_PBE19
Al Al7.0-s2p1d1 Al_PBE19
Co Co6.0H-s2p2d1 Co_PBE19H
Cr Cr6.0-s2p2d1 Cr_PBE19
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
Atoms.Number 8
<Atoms.SpeciesAndCoordinates
1 Al 0.000000 0.000000 12.892508 1.5 1.5
2 Al 0.000000 2.821000 10.138919 1.5 1.5
3 Al 2.821000 0.000000 10.138919 1.5 1.5
4 Al 2.821000 2.821000 12.892508 1.5 1.5
5 P 1.410500 1.410500 11.515607 2.5 2.5
6 P 1.410500 4.231500 8.762231 2.5 2.5
7 P 4.231500 1.410500 8.762231 2.5 2.5
8 P 4.231500 4.231500 11.515607 2.5 2.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
#<Atoms.UnitVectors
# 0.000 0.000 4.88
# 10.000 0.000 0.000
# 0.000 24.000 0.000
#Atoms.UnitVectors>
# Lead-Left
#
LeftLeadAtoms.Number 16
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Al 0.000000 0.000000 19.854701 1.5 1.5 0 0 0 0 0 off
2 Al 0.000000 2.821000 16.999797 1.5 1.5 0 0 0 0 0 off
3 Al 2.821000 0.000000 16.999797 1.5 1.5 0 0 0 0 0 off
4 Al 2.821000 2.821000 19.854701 1.5 1.5 0 0 0 0 0 off
5 Cr 2.821000 0.000000 19.854701 8 6 0 0 0 0 0 off
6 Cr 2.821000 2.821000 16.999797 8 6 0 0 0 0 0 off
7 Cr 0.000000 0.000000 16.999797 8 6 0 0 0 0 0 off
8 Cr 0.000000 2.821000 19.854701 8 6 0 0 0 0 0 off
9 Co 1.410500 1.410500 18.427142 10 7 0 0 0 0 0 off
10 Co 1.410500 4.231500 18.427142 10 7 0 0 0 0 0 off
11 Co 1.410500 4.231500 15.572452 10 7 0 0 0 0 0 off
12 Co 1.410500 1.410500 15.572452 10 7 0 0 0 0 0 off
13 Co 4.231500 1.410500 15.572452 10 7 0 0 0 0 0 off
14 Co 4.231500 4.231500 15.572452 10 7 0 0 0 0 0 off
15 Co 4.231500 4.231500 18.427142 10 7 0 0 0 0 0 off
16 Co 4.231500 1.410500 18.427142 10 7 0 0 0 0 0 off
LeftLeadAtoms.SpeciesAndCoordinates>
#
# Lead-Right
#
RightLeadAtoms.Number 16
<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Al 0.000000 0.000000 1.800212 1.5 1.5 180 0 0 0 0 off
2 Al 0.000000 2.821000 4.654942 1.5 1.5 180 0 0 0 0 off
3 Al 2.821000 0.000000 4.654942 1.5 1.5 180 0 0 0 0 off
4 Al 2.821000 2.821000 1.800212 1.5 1.5 180 0 0 0 0 off
5 Cr 2.821000 0.000000 1.800212 8 6 180 0 0 0 0 off
6 Cr 2.821000 2.821000 4.654942 8 6 180 0 0 0 0 off
7 Cr 0.000000 0.000000 4.654942 8 6 180 0 0 0 0 off
8 Cr 0.000000 2.821000 1.800212 8 6 180 0 0 0 0 off
9 Co 1.410500 1.410500 3.227557 10 7 180 0 0 0 0 off
10 Co 1.410500 4.231500 3.227557 10 7 180 0 0 0 0 off
11 Co 1.410500 4.231500 6.082287 10 7 180 0 0 0 0 off
12 Co 1.410500 1.410500 6.082287 10 7 180 0 0 0 0 off
13 Co 4.231500 1.410500 6.082287 10 7 180 0 0 0 0 off
14 Co 4.231500 4.231500 6.082287 10 7 180 0 0 0 0 off
15 Co 4.231500 4.231500 3.227557 10 7 180 0 0 0 0 off
16 Co 4.231500 1.410500 3.227557 10 7 180 0 0 0 0 off
RightLeadAtoms.SpeciesAndCoordinates>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.SpinOrbit.Coupling off # On|Off, default=off
scf.Constraint.NC.Spin Off
scf.Hubbard.U off # on|off, default=off
scf.DFTU.Type 1 # 1:Simplified(Dudarev)|2:General, default=1)
scf.Hubbard.Occupation dual # onsite|full|dual, default=dual
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 220.0 # default=150 (Ry)
scf.maxIter 1000 # default=40
scf.Constraint.NC.Spin off # On|Off
scf.Constraint.NC.Spin.v 0 # default=0.0 (eV)
scf.EigenvalueSolver NEGF # Recursion|Cluster|Band
scf.Kgrid 5 5 5 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.020 # default=0.30
scf.Min.Mixing.Weight 0.020 # default=0.001
scf.Max.Mixing.Weight 0.250 # default=0.40
scf.Mixing.History 100 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.Kerker.factor 30.0 # default=1
scf.criterion 3.50e-7 # default=1.0e-6 (Hartree) 10e-9ev
Energy.Decomposiyion on #default=off
 | |