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erro: NEGF calculation with different right and left lead Date: 2012/09/22 18:03 Name: wang Hi, I am running NEGF calculation with the structure of the left and right lead different from each other. The potentials, cutoff energy, and kgrid are all the same for the three calculations(right lead and left lead calculation of step 1 and step 2). The progress was terminated by the following warnings. <TRAN_RestartFile called, mode=read pos=left> <TRAN_Input_HKS> <TRAN_RestartFile called, mode=read pos=right> <TRAN_Input_HKS> Intrinsic chemical potential (eV) of the leads Left lead: -3.720306474609 Right lead: -3.708758646394 add voltage = 0.0000 (eV) to the left lead: new ChemP (eV): -3.7203 add voltage = 0.0000 (eV) to the right lead: new ChemP (eV): -3.7088 Parameters for the integration of the non-equilibrium part lower bound: -4.170532560502 (eV) upper bound: -3.258532560502 (eV) energy step: 0.020000000000 (eV) number of steps: 45 <Input_std> Your input file was normally read. <Input_std> The system includes 1 species and 71 atoms. ******************************************************* PAO and VPS ******************************************************* <SetPara_DFT> PAOs of species C were normally found. <SetPara_DFT> VPSs of species C were normally found. C_CA11.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. Invalid values for the initial densities of atom 30 (valid sum: 4.000) I do not what is the reason. Is there any one know how to fix it. Thank you in advance. PS: The input file of my calculations are following. System.CurrrentDirectory ./ # default=./ System.Name graib0 level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) DATA.PATH /home/x_baowa/openmx3.6/DFT_DATA11 NEGF.filename.hks.l lead-l-grainb.hks NEGF.filename.hks.r lead-r-grainb.hks NEGF.Num.Poles 150 # defalut=150 NEGF.scf.Kgrid 1 10 # defalut=1 1 NEGF.bias.voltage 0.00 # default=0.0 (eV) NEGF.bias.neq.im.energy 0.01 # default=0.01 (eV) NEGF.bias.neq.energy.step 0.02 # default=0.02 (eV) Dos.fileout on # 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 1 300 # default=1 1 NEGF.tran.energydiv 800 # default=200 NEGF.tran.energyrange -4 4 0.001 # default=-10.0 10.0 5.0e-3 (eV) NEGF.tran.Kgrid 1 10 # default= 1 1 NEGF.gate.voltage 0.0 # # Definition of Atomic Species # Species.Number 1 <Definition.of.Atomic.Species C C5.0-s2p2 C_CA11 Definition.of.Atomic.Species> Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU ^M Atoms.Number 27 <Atoms.SpeciesAndCoordinates 1 C 0.000000 5.032865 4.742492 2.0 2.0 2 C 0.000000 2.529015 4.47588 2.0 2.0 3 C 0.000000 10.153805 4.47588 2.0 2.0 4 C 0.000000 7.637372 4.742492 2.0 2.0 5 C 0.000000 0.050329 4.529202 2.0 2.0 6 C 0.000000 3.686573 5.329039 2.0 2.0 7 C 0.000000 6.328827 5.515668 2.0 2.0 8 C 0.000000 8.983664 5.302378 2.0 2.0 9 C 0.000000 11.374274 5.195733 2.0 2.0 10 C 0.000000 1.295963 5.195724 2.0 2.09 11 C 0.000000 1.610517 6.608778 2.0 2.0 12 C 0.000000 9.600189 6.662101 2.0 2.0 13 C 0.000000 6.328827 6.982036 2.0 2.0 14 C 0.000000 3.044883 6.662101 2.0 2.0 15 C 0.000000 11.047138 6.608778 2.0 2.0 16 C 0.000000 0.767512 7.781873 2.0 2.0 17 C 0.000000 3.711738 7.888518 2.0 2.0 18 C 0.000000 5.146104 7.915179 2.0 2.0 19 C 0.000000 7.498968 7.915179 2.0 2.0 20 C 0.000000 8.933335 7.861856 2.0 2.0 21 C 0.000000 11.877561 7.781873 2.0 2.0 22 C 0.000000 2.893897 9.114934 2.0 2.0 23 C 0.000000 1.459531 9.061612 2.0 2.0 24 C 0.000000 7.008264 9.248241 2.0 2.0 25 C 0.000000 5.624226 9.248241 2.0 2.0 26 C 0.000000 11.185542 9.061612 2.0 2.0 27 C 0.000000 9.751175 9.114934 2.0 2.0 Atoms.SpeciesAndCoordinates> LeftLeadAtoms.Number 20 <LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 C 0. 0.057 0. 2.0 2.0 2 C 0. 10.097 0.007 2.0 2.0 3 C 0 2.6 0.008 2.0 2.0 4 C 0. 7.583 0.02 2.0 2.0 5 C 0. 5.114 0.02 2.0 2.0 6 C 0. 11.374 0.69 2.0 2.0 7 C 0. 1.322 0.691 2.0 2.0 8 C 0. 8.835 0.728 2.0 2.0 9 C 0. 3.861 0.729 2.0 2.0 10 C 0. 6.348 0.779 2.0 2.0 11 C 0. 11.381 2.111 2.0 2.0 12 C 0. 1.308 2.112 2.0 2.0 13 C 0. 8.834 2.174 2.0 2.0 14 C 0. 3.856 2.175 2.0 2.0 15 C 0. 6.345 2.255 2.0 2.0 16 C 0. 10.12 2.802 2.0 2.0 17 C 0. 2.567 2.803 2.0 2.0 18 C 0. 0.051 2.822 2.0 2.0 19 C 0. 7.607 2.981 2.0 2.0 20 C 0. 5.079 2.982 2.0 2.0 LeftLeadAtoms.SpeciesAndCoordinates> RightLeadAtoms.Number 24 <RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 C 0 0.732 10.474641 2.0 2.0 2 C 0 11.896 10.474641 2.0 2.0 3 C 0 9.128 10.532641 2.0 2.0 4 C 0 3.501 10.533641 2.0 2.0 5 C 0 4.905 10.579641 2.0 2.0 6 C 0 7.724 10.579641 2.0 2.0 7 C 0 1.396 11.759641 2.0 2.0 8 C 0 11.229 11.759641 2.0 2.0 9 C 0 2.801 11.778641 2.0 2.0 10 C 0 9.825 11.778641 2.0 2.0 11 C 0 7.019 11.807641 2.0 2.0 12 C 0 5.606 11.807641 2.0 2.0 13 C 0 4.90165656 13.03342516 2.0 2.0 14 C 0 7.72381641 13.03350698 2.0 2.0 15 C 0 9.13618371 13.03356313 2.0 2.0 16 C 0 3.48885251 13.03364401 2.0 2.0 17 C 0 11.90462169 13.0337869 2.0 2.0 18 C 0 0.72114826 13.03383129 2.0 2.0 19 C 0 5.60710333 14.25861372 2.0 2.0 20 C 0 7.02023328 14.25890245 2.0 2.0 21 C 0 9.82510433 14.28806898 2.0 2.0 22 C 0 2.80156287 14.28883759 2.0 2.0 23 C 0 11.22928554 14.30780854 2.0 2.0 24 C 0 1.39692969 14.30821679 2.0 2.0 RightLeadAtoms.SpeciesAndCoordinates> 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 200.0 # default=150 (Ry) #scf.Ngrid 140 140 100 # about=200 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 30 1 10 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Kerker.factor 40.0 # default=1 scf.Init.Mixing.Weight 0.3 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.4 # default=0.40 scf.Mixing.History 20 # default=5 scf.Mixing.StartPulay 7 # default=6 scf.Mixing.EveryPulay 1 # default=6 scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)

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Re: erro: NEGF calculation with different right and left lead ( No.1 ) Date: 2012/09/23 17:00 Name: wang I have solved this problem. C 0.000000 1.295963 5.195724 2.0 2.09 should be C 0.000000 1.295963 5.195724 2.0 2.0

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