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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

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