Top Page > Browsing

Regarding error in results of NEGF calculation Date: 2015/04/17 05:07 Name: KZ Hi, OpenMX Developers / Users, I have been testing the NEGF calculations of vertical transmission in bulk MoS2 using OpenMX recently. But the transmission results are still not good. All the T(E,K)s I got are very small even for the (E,K) that has state to conduct. The structure, basic settings looks right to me. And I tried the examples in OpenMX which gave me good results. So I am confused about the error I have of my settings, structure or parameters. Does anyone have the same issue or could help look into my settings and give some comments. My input files and some results are attached below. Thanks for any comments ! Regards, ******************************************** Lead input file: System.CurrrentDirectory ./ # default=./ System.Name MoS2_negf DATA.PATH ../../DFT_DATA13 level.of.stdout 3 # default=1 (1-3) level.of.fileout 2 # default=1 (0-2) NEGF.output_hks on NEGF.filename.hks lead-chain.hks NEGF.Output.for.TranMain off NEGF.tran.energydiv 200 # default=200 NEGF.tran.energyrange -3 2 1.0e-1 # default=-10.0 10.0 5.0e-3 (eV) NEGF.tran.Kgrid 3 3 # default= 1 1 # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species Mo Mo7.0-s2p2d1 Mo_PBE13 S S7.0-s2p2d1 S_PBE13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 12 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 Mo 0.000000000 0.00000000 3.210443637 7.0 7.0 2 Mo 2.753481865 1.589723373 3.210443637 7.0 7.0 3 Mo 0.917827234 1.589723373 9.631341007 7.0 7.0 4 Mo 3.671308934 0.00000000 9.631341007 7.0 7.0 5 S 3.671308934 0.000000000 4.815041827 3.0 3.0 6 S 0.000000000 0.000000000 8.026732719 3.0 3.0 7 S 0.917827234 1.589723373 4.815041827 3.0 3.0 8 S 2.753481865 1.589723373 8.026732719 3.0 3.0 9 S 0.000000000 0.000000000 11.235898807 3.0 3.0 10 S 3.671308934 0.000000000 1.605845446 3.0 3.0 11 S 0.917827234 1.589723373 1.605845446 3.0 3.0 12 S 2.753481865 1.589723373 11.235898807 3.0 3.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 0.000000 0.000000 12.842313918 5.50696373 0.000000 0.00000 0.000000 3.179447 0.00000 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 150.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver Band # DC|GDC|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 4 12 12 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # 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 0.020 # default=0.40 scf.Mixing.History 20 # default=5 scf.Mixing.StartPulay 7 # default=6 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) # # MD or Geometry Optimization # MD.Type Nomd # Opt|EF|BFGS|RF|DIIS MD.Opt.DIIS.History 6 # default=3 MD.Opt.StartDIIS 7 # default=5 MD.Opt.EveryDIIS 6 # default=10 MD.maxIter 200 # MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.) ******************************************** NEGF input file: System.CurrrentDirectory ./ # default=./ System.Name negf-mos2 DATA.PATH ../../DFT_DATA13 level.of.stdout 3 # default=1 (1-3) level.of.fileout 2 # default=1 (0-2) NEGF.filename.hks.l lead-chain.hks NEGF.filename.hks.r lead-chain.hks NEGF.Num.Poles 150 # default=150 NEGF.scf.Kgrid 3 3 # default=1 1 NEGF.SCF.Iter.Band 10 NEGF.bias.voltage 0.0 # 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 off # on|off, default=off NEGF.Dos.energyrange -3.0 2.0 5.0e-1 #default=-10.0 10.0 5.0e-3 (eV) NEGF.Dos.energy.div 200 # default=200 NEGF.Dos.Kgrid 3 3 # default=1 1 NEGF.tran.energydiv 200 # default=200 NEGF.tran.energyrange -3 2 1.0e-1 # default=-10.0 10.0 1.0e-3 (eV) NEGF.tran.Kgrid 3 3 # default= 1 1 # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species Mo Mo7.0-s2p2d1 Mo_PBE13 S S7.0-s2p2d1 S_PBE13 Definition.of.Atomic.Species> # # Atoms # Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.Number 12 <Atoms.SpeciesAndCoordinates 1 Mo 0.000000000 0.00000000 3.210443637 7.0 7.0 2 Mo 2.753481865 1.589723373 3.210443637 7.0 7.0 3 Mo 0.917827234 1.589723373 9.631341007 7.0 7.0 4 Mo 3.671308934 0.00000000 9.631341007 7.0 7.0 5 S 3.671308934 0.000000000 4.815041827 3.0 3.0 6 S 0.000000000 0.000000000 8.026732719 3.0 3.0 7 S 0.917827234 1.589723373 4.815041827 3.0 3.0 8 S 2.753481865 1.589723373 8.026732719 3.0 3.0 9 S 0.000000000 0.000000000 11.235898807 3.0 3.0 10 S 3.671308934 0.000000000 1.605845446 3.0 3.0 11 S 0.917827234 1.589723373 1.605845446 3.0 3.0 12 S 2.753481865 1.589723373 11.235898807 3.0 3.0 Atoms.SpeciesAndCoordinates> # # Lead-Left # LeftLeadAtoms.Number 12 <LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 Mo 0.000000000 0.00000000 -9.631870281 7.0 7.0 2 Mo 2.753481865 1.589723373 -9.631870281 7.0 7.0 3 Mo 0.917827234 1.589723373 -3.210972911 7.0 7.0 4 Mo 3.671308934 0.00000000 -3.210972911 7.0 7.0 5 S 3.671308934 0.000000000 -8.027272091 3.0 3.0 6 S 0.000000000 0.000000000 -4.815581199 3.0 3.0 7 S 0.917827234 1.589723373 -8.027272091 3.0 3.0 8 S 2.753481865 1.589723373 -4.815581199 3.0 3.0 9 S 0.000000000 0.000000000 -1.606415111 3.0 3.0 10 S 3.671308934 0.000000000 -11.236468472 3.0 3.0 11 S 0.917827234 1.589723373 -11.236468472 3.0 3.0 12 S 2.753481865 1.589723373 -1.606415111 3.0 3.0 LeftLeadAtoms.SpeciesAndCoordinates> # # Lead-Right # RightLeadAtoms.Number 12 <RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 Mo 0.000000000 0.00000000 16.052757555 7.0 7.0 2 Mo 2.753481865 1.589723373 16.052757555 7.0 7.0 3 Mo 0.917827234 1.589723373 22.473654925 7.0 7.0 4 Mo 3.671308934 0.00000000 22.473654925 7.0 7.0 5 S 3.671308934 0.000000000 17.657355745 3.0 3.0 6 S 0.000000000 0.000000000 20.869046637 3.0 3.0 7 S 0.917827234 1.589723373 17.657355745 3.0 3.0 8 S 2.753481865 1.589723373 20.869046637 3.0 3.0 9 S 0.000000000 0.000000000 24.078212725 3.0 3.0 10 S 3.671308934 0.000000000 14.448159364 3.0 3.0 11 S 0.917827234 1.589723373 14.448159364 3.0 3.0 12 S 2.753481865 1.589723373 24.078212725 3.0 3.0 RightLeadAtoms.SpeciesAndCoordinates> # # 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 150.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 4 12 12 # means n1 x n2 x n3 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 0.100 # default=0.40 scf.Mixing.History 20 # default=5 scf.Mixing.StartPulay 10 # default=6 scf.Kerker.factor 1.0 # default=1.0 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) ******************************************** Some of T(E,K) results: # k2= 0.0000 k3= -0.3333 # SpinP_switch= 0 # Chemical potential (eV) Left, Right Leads=-4.924943e+00 -4.924943e+00 # Chemical potential (Hartree) Left, Right Leads=-1.809883e-01 -1.809883e-01 # diff Chemical potential (eV) = 0.000000e+00 # diff Chemical potential (Hartree)= 0.000000e+00 # tran_transmission_energydiv= 200 # # iw w.real(au) w.imag(au) w.real(eV) w.imag(eV) trans.real(up) trans.imag(up) trans.real(down) trans.imag(down) # 0 -1.102480e-01 3.674932e-03 -3.000000e+00 1.000000e-01 7.047892e-11 -4.802900e-20 7.047892e-11 -4.802900e-20 1 -1.093246e-01 3.674932e-03 -2.974874e+00 1.000000e-01 5.588716e-11 -3.263061e-20 5.588716e-11 -3.263061e-20 2 -1.084013e-01 3.674932e-03 -2.949749e+00 1.000000e-01 4.693883e-11 -1.999244e-20 4.693883e-11 -1.999244e-20 3 -1.074779e-01 3.674932e-03 -2.924623e+00 1.000000e-01 4.121927e-11 -7.946482e-21 4.121927e-11 -7.946482e-21 4 -1.065546e-01 3.674932e-03 -2.899497e+00 1.000000e-01 3.723816e-11 4.396873e-21 3.723816e-11 4.396873e-21 5 -1.056312e-01 3.674932e-03 -2.874372e+00 1.000000e-01 3.416167e-11 1.651554e-20 3.416167e-11 1.651554e-20 6 -1.047079e-01 3.674932e-03 -2.849246e+00 1.000000e-01 3.095780e-11 2.657968e-20 3.095780e-11 2.657968e-20 7 -1.037845e-01 3.674932e-03 -2.824121e+00 1.000000e-01 2.618617e-11 3.095807e-20 2.618617e-11 3.095807e-20 8 -1.028612e-01 3.674932e-03 -2.798995e+00 1.000000e-01 1.955321e-11 2.700398e-20 1.955321e-11 2.700398e-20 9 -1.019378e-01 3.674932e-03 -2.773869e+00 1.000000e-01 1.279072e-11 1.791341e-20 1.279072e-11 1.791341e-20 10 -1.010145e-01 3.674932e-03 -2.748744e+00 1.000000e-01 7.717229e-12 9.554026e-21 7.717229e-12 9.554026e-21 11 -1.000911e-01 3.674932e-03 -2.723618e+00 1.000000e-01 4.601871e-12 4.393088e-21 4.601871e-12 4.393088e-21 12 -9.916778e-02 3.674932e-03 -2.698492e+00 1.000000e-01 2.846808e-12 1.796366e-21 2.846808e-12 1.796366e-21 13 -9.824443e-02 3.674932e-03 -2.673367e+00 1.000000e-01 1.869354e-12 5.959359e-22 1.869354e-12 5.959359e-22 14 -9.732108e-02 3.674932e-03 -2.648241e+00 1.000000e-01 1.311899e-12 4.757570e-23 1.311899e-12 4.757570e-23 15 -9.639773e-02 3.674932e-03 -2.623116e+00 1.000000e-01 9.831631e-13 -2.124365e-22 9.831631e-13 -2.124365e-22 16 -9.547438e-02 3.674932e-03 -2.597990e+00 1.000000e-01 7.838901e-13 -3.476760e-22 7.838901e-13 -3.476760e-22 17 -9.455103e-02 3.674932e-03 -2.572864e+00 1.000000e-01 6.621116e-13 -4.318326e-22 6.621116e-13 -4.318326e-22 ....... # k2= 0.0000 k3= -0.0000 # SpinP_switch= 0 # Chemical potential (eV) Left, Right Leads=-4.924943e+00 -4.924943e+00 # Chemical potential (Hartree) Left, Right Leads=-1.809883e-01 -1.809883e-01 # diff Chemical potential (eV) = 0.000000e+00 # diff Chemical potential (Hartree)= 0.000000e+00 # tran_transmission_energydiv= 200 # # iw w.real(au) w.imag(au) w.real(eV) w.imag(eV) trans.real(up) trans.imag(up) trans.real(down) trans.imag(down) # 0 -1.102480e-01 3.674932e-03 -3.000000e+00 1.000000e-01 1.400997e-01 -5.410820e-14 1.400997e-01 -5.410820e-14 1 -1.093246e-01 3.674932e-03 -2.974874e+00 1.000000e-01 1.435400e-01 -2.660152e-14 1.435400e-01 -2.660152e-14 2 -1.084013e-01 3.674932e-03 -2.949749e+00 1.000000e-01 1.456665e-01 1.602241e-15 1.456665e-01 1.602241e-15 3 -1.074779e-01 3.674932e-03 -2.924623e+00 1.000000e-01 1.464156e-01 2.872414e-14 1.464156e-01 2.872414e-14 4 -1.065546e-01 3.674932e-03 -2.899497e+00 1.000000e-01 1.458488e-01 5.269016e-14 1.458488e-01 5.269016e-14 5 -1.056312e-01 3.674932e-03 -2.874372e+00 1.000000e-01 1.441365e-01 7.570971e-14 1.441365e-01 7.570971e-14 6 -1.047079e-01 3.674932e-03 -2.849246e+00 1.000000e-01 1.415127e-01 9.729437e-14 1.415127e-01 9.729437e-14 7 -1.037845e-01 3.674932e-03 -2.824121e+00 1.000000e-01 1.382223e-01 1.190544e-13 1.382223e-01 1.190544e-13 8 -1.028612e-01 3.674932e-03 -2.798995e+00 1.000000e-01 1.344922e-01 1.402223e-13 1.344922e-01 1.402223e-13 9 -1.019378e-01 3.674932e-03 -2.773869e+00 1.000000e-01 1.305208e-01 1.625826e-13 1.305208e-01 1.625826e-13 10 -1.010145e-01 3.674932e-03 -2.748744e+00 1.000000e-01 1.264675e-01 1.858000e-13 1.264675e-01 1.858000e-13 11 -1.000911e-01 3.674932e-03 -2.723618e+00 1.000000e-01 1.224610e-01 2.077893e-13 1.224610e-01 2.077893e-13 12 -9.916778e-02 3.674932e-03 -2.698492e+00 1.000000e-01 1.186315e-01 2.248221e-13 1.186315e-01 2.248221e-13 13 -9.824443e-02 3.674932e-03 -2.673367e+00 1.000000e-01 1.151119e-01 2.312212e-13 1.151119e-01 2.312212e-13 14 -9.732108e-02 3.674932e-03 -2.648241e+00 1.000000e-01 1.119360e-01 2.260850e-13 1.119360e-01 2.260850e-13 15 -9.639773e-02 3.674932e-03 -2.623116e+00 1.000000e-01 1.089590e-01 2.137866e-13 1.089590e-01 2.137866e-13 16 -9.547438e-02 3.674932e-03 -2.597990e+00 1.000000e-01 1.059334e-01 2.044929e-13 1.059334e-01 2.044929e-13 17 -9.455103e-02 3.674932e-03 -2.572864e+00 1.000000e-01 1.026069e-01 1.949494e-13 1.026069e-01 1.949494e-13 ....... KZ

Page: [1]

Re: Regarding error in results of NEGF calculation ( No.1 ) Date: 2015/06/08 17:51 Name: T. Ozaki Hi, Based on your input files, I calculated the interlayer transmission, and obtained the following result. http://www.openmx-square.org/forum/img/MoS2.pdf As expected, the transmission can be interpreted by the band dispersion as shown in the right panel of the figure. As well, transmissions for the other k-points will be interpreted. I think that the full NEGF calculations will also provide similar results if the calculations will be properly performed such as SCF convergence. Also, note that the smearing of 1.0e-1 is enough to largely reduce the transmission. Regards, TO Re: Regarding error in results of NEGF calculation ( No.2 ) Date: 2015/06/09 10:03 Name: KZ Hi, Prof. Ozaki, Thanks for your response. So you were using my parameters and settings to get the transmission by only changing the smearing to be 0.001? Then I am wondering did I mis-interprete the results? I got results like: ******************************************************************************************************************** # k2= 0.0000 k3= -0.0000 # SpinP_switch= 0 # Chemical potential (eV) Left, Right Leads=-4.924943e+00 -4.924943e+00 # Chemical potential (Hartree) Left, Right Leads=-1.809883e-01 -1.809883e-01 # diff Chemical potential (eV) = 0.000000e+00 # diff Chemical potential (Hartree)= 0.000000e+00 # tran_transmission_energydiv= 200 # # iw w.real(au) w.imag(au) w.real(eV) w.imag(eV) trans.real(up) trans.imag(up) trans.real(down) trans.imag(down) # 0 -1.102480e-01 3.674932e-05 -3.000000e+00 1.000000e-03 1.164134e-05 3.560289e-17 1.164134e-05 3.560289e-17 1 -1.093246e-01 3.674932e-05 -2.974874e+00 1.000000e-03 1.756980e-05 1.401563e-16 1.756980e-05 1.401563e-16 2 -1.084013e-01 3.674932e-05 -2.949749e+00 1.000000e-03 2.142346e-05 1.252302e-16 2.142346e-05 1.252302e-16 3 -1.074779e-01 3.674932e-05 -2.924623e+00 1.000000e-03 2.443500e-05 9.150587e-17 2.443500e-05 9.150587e-17 4 -1.065546e-01 3.674932e-05 -2.899497e+00 1.000000e-03 2.712360e-05 6.354268e-17 2.712360e-05 6.354268e-17 5 -1.056312e-01 3.674932e-05 -2.874372e+00 1.000000e-03 2.973621e-05 3.339700e-17 2.973621e-05 3.339700e-17 6 -1.047079e-01 3.674932e-05 -2.849246e+00 1.000000e-03 3.241914e-05 1.458776e-17 3.241914e-05 1.458776e-17 7 -1.037845e-01 3.674932e-05 -2.824121e+00 1.000000e-03 3.505387e-05 3.683365e-17 3.505387e-05 3.683365e-17 8 -1.028612e-01 3.674932e-05 -2.798995e+00 1.000000e-03 4.125294e-05 -4.615463e-18 4.125294e-05 -4.615463e-18 9 -1.019378e-01 3.674932e-05 -2.773869e+00 1.000000e-03 5.065652e-05 2.479613e-18 5.065652e-05 2.479613e-18 10 -1.010145e-01 3.674932e-05 -2.748744e+00 1.000000e-03 6.291410e-05 -8.461395e-19 6.291410e-05 -8.461395e-19 11 -1.000911e-01 3.674932e-05 -2.723618e+00 1.000000e-03 7.911644e-05 9.438858e-18 7.911644e-05 9.438858e-18 12 -9.916778e-02 3.674932e-05 -2.698492e+00 1.000000e-03 1.008641e-04 -2.484685e-17 1.008641e-04 -2.484685e-17 13 -9.824443e-02 3.674932e-05 -2.673367e+00 1.000000e-03 1.305481e-04 1.020553e-17 1.305481e-04 1.020553e-17 14 -9.732108e-02 3.674932e-05 -2.648241e+00 1.000000e-03 1.718117e-04 -1.567688e-17 1.718117e-04 -1.567688e-17 15 -9.639773e-02 3.674932e-05 -2.623116e+00 1.000000e-03 2.302939e-04 -8.808382e-16 2.302939e-04 -8.808382e-16 16 -9.547438e-02 3.674932e-05 -2.597990e+00 1.000000e-03 3.149271e-04 4.105445e-17 3.149271e-04 4.105445e-17 17 -9.455103e-02 3.674932e-05 -2.572864e+00 1.000000e-03 4.400021e-04 5.033996e-17 4.400021e-04 5.033996e-17 18 -9.362768e-02 3.674932e-05 -2.547739e+00 1.000000e-03 6.285283e-04 3.927845e-17 6.285283e-04 3.927845e-17 19 -9.270433e-02 3.674932e-05 -2.522613e+00 1.000000e-03 9.170233e-04 2.287244e-15 9.170233e-04 2.287244e-15 20 -9.178098e-02 3.674932e-05 -2.497487e+00 1.000000e-03 1.360311e-03 4.378201e-16 1.360311e-03 4.378201e-16 21 -9.085763e-02 3.674932e-05 -2.472362e+00 1.000000e-03 2.029123e-03 6.808909e-16 2.029123e-03 6.808909e-16 22 -8.993428e-02 3.674932e-05 -2.447236e+00 1.000000e-03 2.981415e-03 1.320030e-15 2.981415e-03 1.320030e-15 23 -8.901093e-02 3.674932e-05 -2.422111e+00 1.000000e-03 4.188906e-03 3.123859e-15 4.188906e-03 3.123859e-15 24 -8.808758e-02 3.674932e-05 -2.396985e+00 1.000000e-03 5.475173e-03 7.926261e-15 5.475173e-03 7.926261e-15 25 -8.716423e-02 3.674932e-05 -2.371859e+00 1.000000e-03 6.618613e-03 5.947753e-14 6.618613e-03 5.947753e-14 26 -8.624088e-02 3.674932e-05 -2.346734e+00 1.000000e-03 7.574609e-03 1.151694e-12 7.574609e-03 1.151694e-12 27 -8.531753e-02 3.674932e-05 -2.321608e+00 1.000000e-03 8.512268e-03 9.707811e-15 8.512268e-03 9.707811e-15 28 -8.439418e-02 3.674932e-05 -2.296482e+00 1.000000e-03 9.664867e-03 7.687483e-15 9.664867e-03 7.687483e-15 29 -8.347083e-02 3.674932e-05 -2.271357e+00 1.000000e-03 1.110688e-02 4.051919e-15 1.110688e-02 4.051919e-15 30 -8.254748e-02 3.674932e-05 -2.246231e+00 1.000000e-03 1.231102e-02 1.808041e-15 1.231102e-02 1.808041e-15 31 -8.162413e-02 3.674932e-05 -2.221106e+00 1.000000e-03 1.174417e-02 5.370627e-16 1.174417e-02 5.370627e-16 32 -8.070078e-02 3.674932e-05 -2.195980e+00 1.000000e-03 8.769387e-03 9.065445e-17 8.769387e-03 9.065445e-17 33 -7.977743e-02 3.674932e-05 -2.170854e+00 1.000000e-03 5.422338e-03 2.329031e-16 5.422338e-03 2.329031e-16 34 -7.885408e-02 3.674932e-05 -2.145729e+00 1.000000e-03 3.150042e-03 4.722553e-17 3.150042e-03 4.722553e-17 35 -7.793073e-02 3.674932e-05 -2.120603e+00 1.000000e-03 1.854102e-03 -4.042431e-17 1.854102e-03 -4.042431e-17 36 -7.700738e-02 3.674932e-05 -2.095477e+00 1.000000e-03 1.133617e-03 -6.312679e-17 1.133617e-03 -6.312679e-17 37 -7.608403e-02 3.674932e-05 -2.070352e+00 1.000000e-03 7.220793e-04 -4.184334e-17 7.220793e-04 -4.184334e-17 38 -7.516068e-02 3.674932e-05 -2.045226e+00 1.000000e-03 4.771898e-04 -5.148479e-17 4.771898e-04 -5.148479e-17 39 -7.423733e-02 3.674932e-05 -2.020101e+00 1.000000e-03 3.252901e-04 -3.203750e-17 3.252901e-04 -3.203750e-17 40 -7.331398e-02 3.674932e-05 -1.994975e+00 1.000000e-03 2.274092e-04 -3.186238e-17 2.274092e-04 -3.186238e-17 41 -7.239063e-02 3.674932e-05 -1.969849e+00 1.000000e-03 1.621540e-04 -3.238449e-17 1.621540e-04 -3.238449e-17 42 -7.146728e-02 3.674932e-05 -1.944724e+00 1.000000e-03 1.173091e-04 -3.657469e-17 1.173091e-04 -3.657469e-17 43 -7.054393e-02 3.674932e-05 -1.919598e+00 1.000000e-03 8.563207e-05 -2.666613e-17 8.563207e-05 -2.666613e-17 44 -6.962058e-02 3.674932e-05 -1.894472e+00 1.000000e-03 6.267526e-05 -2.954533e-17 6.267526e-05 -2.954533e-17 45 -6.869723e-02 3.674932e-05 -1.869347e+00 1.000000e-03 4.561637e-05 -3.429618e-17 4.561637e-05 -3.429618e-17 46 -6.777388e-02 3.674932e-05 -1.844221e+00 1.000000e-03 3.260552e-05 -4.889513e-17 3.260552e-05 -4.889513e-17 47 -6.685053e-02 3.674932e-05 -1.819095e+00 1.000000e-03 2.238640e-05 -9.779761e-17 2.238640e-05 -9.779761e-17 48 -6.592718e-02 3.674932e-05 -1.793970e+00 1.000000e-03 1.406149e-05 -7.753730e-16 1.406149e-05 -7.753730e-16 49 -6.500383e-02 3.674932e-05 -1.768844e+00 1.000000e-03 6.989904e-06 -1.583987e-16 6.989904e-06 -1.583987e-16 50 -6.408048e-02 3.674932e-05 -1.743719e+00 1.000000e-03 5.777041e-07 -4.350828e-18 5.777041e-07 -4.350828e-18 51 -6.315713e-02 3.674932e-05 -1.718593e+00 1.000000e-03 1.686924e-09 -1.132803e-20 1.686924e-09 -1.132803e-20 52 -6.223378e-02 3.674932e-05 -1.693467e+00 1.000000e-03 1.876494e-09 -5.667581e-20 1.876494e-09 -5.667581e-20 53 -6.131043e-02 3.674932e-05 -1.668342e+00 1.000000e-03 9.991553e-06 -6.111227e-16 9.991553e-06 -6.111227e-16 54 -6.038708e-02 3.674932e-05 -1.643216e+00 1.000000e-03 1.871810e-05 -1.608571e-15 1.871810e-05 -1.608571e-15 55 -5.946373e-02 3.674932e-05 -1.618090e+00 1.000000e-03 3.267272e-06 -4.440583e-16 3.267272e-06 -4.440583e-16 56 -5.854038e-02 3.674932e-05 -1.592965e+00 1.000000e-03 9.005558e-10 -1.123901e-20 9.005558e-10 -1.123901e-20 57 -5.761703e-02 3.674932e-05 -1.567839e+00 1.000000e-03 2.060757e-09 -1.165782e-22 2.060757e-09 -1.165782e-22 58 -5.669368e-02 3.674932e-05 -1.542714e+00 1.000000e-03 1.306608e-08 7.856603e-21 1.306608e-08 7.856603e-21 59 -5.577033e-02 3.674932e-05 -1.517588e+00 1.000000e-03 1.730306e-07 -7.416507e-20 1.730306e-07 -7.416507e-20 60 -5.484698e-02 3.674932e-05 -1.492462e+00 1.000000e-03 7.877091e-08 6.533308e-21 7.877091e-08 6.533308e-21 61 -5.392363e-02 3.674932e-05 -1.467337e+00 1.000000e-03 5.714270e-06 -8.753190e-19 5.714270e-06 -8.753190e-19 62 -5.300028e-02 3.674932e-05 -1.442211e+00 1.000000e-03 6.301499e-06 -5.556359e-19 6.301499e-06 -5.556359e-19 63 -5.207693e-02 3.674932e-05 -1.417085e+00 1.000000e-03 5.690542e-06 -6.976465e-19 5.690542e-06 -6.976465e-19 64 -5.115358e-02 3.674932e-05 -1.391960e+00 1.000000e-03 4.825966e-06 -8.838090e-19 4.825966e-06 -8.838090e-19 65 -5.023023e-02 3.674932e-05 -1.366834e+00 1.000000e-03 3.954020e-06 -7.544167e-19 3.954020e-06 -7.544167e-19 66 -4.930688e-02 3.674932e-05 -1.341709e+00 1.000000e-03 3.145431e-06 -8.168856e-19 3.145431e-06 -8.168856e-19 67 -4.838353e-02 3.674932e-05 -1.316583e+00 1.000000e-03 2.418651e-06 -6.996181e-19 2.418651e-06 -6.996181e-19 68 -4.746018e-02 3.674932e-05 -1.291457e+00 1.000000e-03 1.776418e-06 -7.204380e-19 1.776418e-06 -7.204380e-19 69 -4.653683e-02 3.674932e-05 -1.266332e+00 1.000000e-03 1.218564e-06 -7.650525e-19 1.218564e-06 -7.650525e-19 70 -4.561348e-02 3.674932e-05 -1.241206e+00 1.000000e-03 7.475529e-07 -7.562734e-19 7.475529e-07 -7.562734e-19 71 -4.469013e-02 3.674932e-05 -1.216080e+00 1.000000e-03 3.721192e-07 -8.722554e-19 3.721192e-07 -8.722554e-19 72 -4.376678e-02 3.674932e-05 -1.190955e+00 1.000000e-03 1.113193e-07 -8.975717e-19 1.113193e-07 -8.975717e-19 73 -4.284343e-02 3.674932e-05 -1.165829e+00 1.000000e-03 8.657179e-10 -9.861394e-19 8.657179e-10 -9.861394e-19 74 -4.192008e-02 3.674932e-05 -1.140704e+00 1.000000e-03 1.044064e-07 -1.102599e-18 1.044064e-07 -1.102599e-18 75 -4.099673e-02 3.674932e-05 -1.115578e+00 1.000000e-03 5.350899e-07 -1.312810e-18 5.350899e-07 -1.312810e-18 76 -4.007338e-02 3.674932e-05 -1.090452e+00 1.000000e-03 1.499231e-06 -1.628417e-18 1.499231e-06 -1.628417e-18 77 -3.915003e-02 3.674932e-05 -1.065327e+00 1.000000e-03 3.391504e-06 -2.109300e-18 3.391504e-06 -2.109300e-18 78 -3.822668e-02 3.674932e-05 -1.040201e+00 1.000000e-03 7.022120e-06 -3.113792e-18 7.022120e-06 -3.113792e-18 79 -3.730333e-02 3.674932e-05 -1.015075e+00 1.000000e-03 1.422820e-05 -3.413717e-18 1.422820e-05 -3.413717e-18 80 -3.637998e-02 3.674932e-05 -9.899497e-01 1.000000e-03 2.981369e-05 -7.012679e-18 2.981369e-05 -7.012679e-18 81 -3.545663e-02 3.674932e-05 -9.648241e-01 1.000000e-03 6.939729e-05 -1.614857e-17 6.939729e-05 -1.614857e-17 82 -3.453328e-02 3.674932e-05 -9.396985e-01 1.000000e-03 2.070245e-04 -4.979433e-17 2.070245e-04 -4.979433e-17 83 -3.360994e-02 3.674932e-05 -9.145729e-01 1.000000e-03 1.286327e-03 -4.740716e-16 1.286327e-03 -4.740716e-16 84 -3.268659e-02 3.674932e-05 -8.894472e-01 1.000000e-03 1.107317e-02 7.427280e-15 1.107317e-02 7.427280e-15 85 -3.176324e-02 3.674932e-05 -8.643216e-01 1.000000e-03 6.459634e-04 5.396090e-17 6.459634e-04 5.396090e-17 86 -3.083989e-02 3.674932e-05 -8.391960e-01 1.000000e-03 2.253740e-04 3.331390e-18 2.253740e-04 3.331390e-18 87 -2.991654e-02 3.674932e-05 -8.140704e-01 1.000000e-03 1.200815e-04 -9.993554e-17 1.200815e-04 -9.993554e-17 88 -2.899319e-02 3.674932e-05 -7.889447e-01 1.000000e-03 7.816225e-05 -1.526921e-17 7.816225e-05 -1.526921e-17 89 -2.806984e-02 3.674932e-05 -7.638191e-01 1.000000e-03 5.298684e-05 2.414427e-18 5.298684e-05 2.414427e-18 90 -2.714649e-02 3.674932e-05 -7.386935e-01 1.000000e-03 4.009269e-05 -8.798394e-19 4.009269e-05 -8.798394e-19 91 -2.622314e-02 3.674932e-05 -7.135678e-01 1.000000e-03 3.120305e-05 -1.965340e-18 3.120305e-05 -1.965340e-18 92 -2.529979e-02 3.674932e-05 -6.884422e-01 1.000000e-03 2.471395e-05 -8.014167e-19 2.471395e-05 -8.014167e-19 93 -2.437644e-02 3.674932e-05 -6.633166e-01 1.000000e-03 1.965422e-05 -1.109536e-19 1.965422e-05 -1.109536e-19 94 -2.345309e-02 3.674932e-05 -6.381910e-01 1.000000e-03 1.545561e-05 -4.313460e-19 1.545561e-05 -4.313460e-19 95 -2.252974e-02 3.674932e-05 -6.130653e-01 1.000000e-03 1.175801e-05 -9.620844e-19 1.175801e-05 -9.620844e-19 96 -2.160639e-02 3.674932e-05 -5.879397e-01 1.000000e-03 8.310642e-06 -1.123703e-18 8.310642e-06 -1.123703e-18 97 -2.068304e-02 3.674932e-05 -5.628141e-01 1.000000e-03 4.920133e-06 2.954324e-19 4.920133e-06 2.954324e-19 98 -1.975969e-02 3.674932e-05 -5.376884e-01 1.000000e-03 1.431076e-06 -3.429470e-20 1.431076e-06 -3.429470e-20 99 -1.883634e-02 3.674932e-05 -5.125628e-01 1.000000e-03 4.574330e-10 4.582544e-22 4.574330e-10 4.582544e-22 100 -1.791299e-02 3.674932e-05 -4.874372e-01 1.000000e-03 5.754906e-11 -6.880169e-24 5.754906e-11 -6.880169e-24 101 -1.698964e-02 3.674932e-05 -4.623116e-01 1.000000e-03 1.653996e-11 6.564843e-23 1.653996e-11 6.564843e-23 102 -1.606629e-02 3.674932e-05 -4.371859e-01 1.000000e-03 6.473547e-12 2.035273e-21 6.473547e-12 2.035273e-21 103 -1.514294e-02 3.674932e-05 -4.120603e-01 1.000000e-03 3.008219e-12 1.107276e-24 3.008219e-12 1.107276e-24 104 -1.421959e-02 3.674932e-05 -3.869347e-01 1.000000e-03 1.583341e-12 -1.763952e-24 1.583341e-12 -1.763952e-24 105 -1.329624e-02 3.674932e-05 -3.618090e-01 1.000000e-03 1.025462e-12 -2.206322e-23 1.025462e-12 -2.206322e-23 106 -1.237289e-02 3.674932e-05 -3.366834e-01 1.000000e-03 6.586055e-13 -2.434164e-23 6.586055e-13 -2.434164e-23 107 -1.144954e-02 3.674932e-05 -3.115578e-01 1.000000e-03 3.235891e-13 -1.600420e-24 3.235891e-13 -1.600420e-24 108 -1.052619e-02 3.674932e-05 -2.864322e-01 1.000000e-03 2.086205e-13 9.351058e-25 2.086205e-13 9.351058e-25 109 -9.602839e-03 3.674932e-05 -2.613065e-01 1.000000e-03 1.409235e-13 3.511284e-25 1.409235e-13 3.511284e-25 110 -8.679489e-03 3.674932e-05 -2.361809e-01 1.000000e-03 9.850156e-14 1.885279e-25 9.850156e-14 1.885279e-25 111 -7.756139e-03 3.674932e-05 -2.110553e-01 1.000000e-03 7.094483e-14 1.572761e-26 7.094483e-14 1.572761e-26 112 -6.832789e-03 3.674932e-05 -1.859296e-01 1.000000e-03 5.249737e-14 -6.521405e-25 5.249737e-14 -6.521405e-25 113 -5.909439e-03 3.674932e-05 -1.608040e-01 1.000000e-03 3.970408e-14 4.794990e-25 3.970408e-14 4.794990e-25 114 -4.986089e-03 3.674932e-05 -1.356784e-01 1.000000e-03 3.003634e-14 -1.984811e-26 3.003634e-14 -1.984811e-26 115 -4.062739e-03 3.674932e-05 -1.105528e-01 1.000000e-03 1.919697e-14 7.050662e-25 1.919697e-14 7.050662e-25 116 -3.139390e-03 3.674932e-05 -8.542714e-02 1.000000e-03 -4.165911e-14 -2.527387e-26 -4.165911e-14 -2.527387e-26 ********************************************************************************************* Which is still wrong, right? So could you help give some suggestions about possible errors? Thanks. Re: Regarding error in results of NEGF calculation ( No.3 ) Date: 2015/06/09 17:07 Name: T. Ozaki Hi, Please take a look at a updated PDF: http://www.openmx-square.org/forum/img/MoS2.pdf As expected, both the calculations (a) and (c) are well compared. To me, nothing is wrong. You can trace the calculation using input and output files shown in the PDF file. I noticed that you changed the number of k-points in the NEGF calculation, and your setting does not lead to the SCF convergence, which can cause spurious scattering that you may have obtained. Regards, TO Re: Regarding error in results of NEGF calculation ( No.4 ) Date: 2015/06/14 13:32 Name: KZ Hi, Dr. Ozaki, The transmission results look good now. Thanks for the comments. K.Z.

Page: [1]