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NEGF Convergence problem Date: 2014/06/05 17:59 Name: Umar   <umarfarooqphysics@gmail.com> dear sir, first of all thanks for helping me in CN case i am quite successful in calculating I-V curve up to .5 V for spin dependent case with uour help I am working on Ni-Gr-Co (Ni-C-Co) system as Ni and Co are magnetic material i have a problem that i am unable to set the mixing parameters to get convergence state even at zero bias for NEGF calculation from many days i tried many options but still system not seems to b converging pleas if any body expert can help me this is my input file DATA.PATH /home01/x936ufr/DATA/x865far/openmx/openmx3.7/DFT_DATA13 System.Name ngf-0.0 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) # # Definition of Atomic Species # Species.Number 3 <Definition.of.Atomic.Species C C5.0-s2p2 C_PBE13 Co Co6.0S-s2p3d2f1 Co_PBE13S Ni Ni6.0S-s3p3d2f1 Ni_PBE13S Definition.of.Atomic.Species> NEGF.filename.hks.l lead-l.hks NEGF.filename.hks.r lead-r.hks NEGF.Num.Poles 100 # defalut=150 NEGF.scf.Kgrid 5 9 # defalut=1 1 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) NEGF.scf.Iter.Band 20 NEGF.Output.for.TranMain on Dos.fileout on # on|off, default=off NEGF.Dos.energyrange -10.0 10.0 1.0e-5 #default=-10.0 10.0 5.0e-3 (eV) NEGF.Dos.energy.div 1000 # default=200 NEGF.Dos.Kgrid 5 9 # default=1 1 NEGF.tran.energydiv 2000 # default=200 NEGF.tran.energyrange -5.0 5.0 0.00001 # default=-10.0 10.0 5.0e-3 (eV) NEGF.tran.Kgrid 5 9 # default= 1 1 Atoms.Number 12 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 Co 6.23146 1.15757 0.28924 8.0 7.0 2 Co 6.23146 3.32785 1.54224 8.0 7.0 3 Co 8.27753 4.05176 0.28924 8.0 7.0 4 Co 8.27753 1.88100 1.54224 8.0 7.0 5 C 10.45632 4.05176 0.28924 2.0 2.0 6 C 10.45632 1.88100 1.54224 2.0 2.0 7 C 10.69010 0.43419 1.54224 2.0 2.0 8 C 10.69010 2.60443 0.28924 2.0 2.0 9 Ni 12.76487 0.43419 1.54224 9.0 7.0 10 Ni 12.76487 2.60443 0.28924 9.0 7.0 11 Ni 14.79954 4.05176 1.12457 9.0 7.0 12 Ni 14.79954 1.88100 2.37757 9.0 7.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU LeftLeadAtoms.Number 6 <LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 Co 0.09305 1.15757 0.28924 8.0 7.0 2 Co 0.09305 3.32785 1.54224 8.0 7.0 3 Co 2.13912 4.05176 0.28924 8.0 7.0 4 Co 2.13912 1.88100 1.54224 8.0 7.0 5 Co 4.18518 0.43419 1.54224 8.0 7.0 6 Co 4.18518 2.60443 0.28924 8.0 7.0 LeftLeadAtoms.SpeciesAndCoordinates> # # Lead-Right # RightLeadAtoms.Number 6 <RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 Ni 16.83421 1.15757 1.95992 9.0 7.0 2 Ni 16.83421 3.32785 0.70692 9.0 7.0 3 Ni 18.86868 0.43419 1.54224 9.0 7.0 4 Ni 18.86868 2.60443 0.28924 9.0 7.0 5 Ni 20.90335 4.05176 1.12457 9.0 7.0 6 Ni 20.90335 1.88100 2.37757 9.0 7.0 RightLeadAtoms.SpeciesAndCoordinates> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization on # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 300.0 # default=150 (Ry) #scf.Ngrid 20 20 20 scf.maxIter 1000 # default=40 scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band scf.Kgrid 1 5 9 # means n1 x n2 x n3 scf.ProExpn.VNA off # default=on scf.lapack.dste dstevx # dstegr|dstedc|dstevx, scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.1 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 #scf.Kerker.factor 1.0 # default=1.0 scf.Mixing.History 40 # default=5 scf.Mixing.StartPulay 100 # default=6 scf.Mixing.EveryPulay 1 # default=5 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 18 # default=3 MD.Opt.StartDIIS 6 # default=5 MD.Opt.EveryDIIS 5 # default=10 MD.maxIter 1 # MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.) scf.restart off # on |off,default=off memory.usage.fileout off # default=off, on|off this is convenience history <DFT> NormRD = 1.000000000000 Criterion = 0.000000010000 <DFT> NormRD = 15.544667201474 Criterion = 0.000000010000 <DFT> NormRD = 15.452863930667 Criterion = 0.000000010000 <DFT> NormRD = 4.423670479750 Criterion = 0.000000010000 <DFT> NormRD = 5.376247514846 Criterion = 0.000000010000 <DFT> NormRD = 2.466995149482 Criterion = 0.000000010000 <DFT> NormRD = 2.474215954346 Criterion = 0.000000010000 <DFT> NormRD = 2.235780823113 Criterion = 0.000000010000 <DFT> NormRD = 1.923837897720 Criterion = 0.000000010000 <DFT> NormRD = 2.829665794904 Criterion = 0.000000010000 <DFT> NormRD = 1.722877009164 Criterion = 0.000000010000 <DFT> NormRD = 3.987464234412 Criterion = 0.000000010000 <DFT> NormRD = 3.382835797778 Criterion = 0.000000010000 <DFT> NormRD = 1.702500768126 Criterion = 0.000000010000 <DFT> NormRD = 3.480447558874 Criterion = 0.000000010000 <DFT> NormRD = 2.918766406687 Criterion = 0.000000010000 <DFT> NormRD = 1.561531428924 Criterion = 0.000000010000 <DFT> NormRD = 2.931618362876 Criterion = 0.000000010000 <DFT> NormRD = 2.274527799976 Criterion = 0.000000010000 <DFT> NormRD = 1.698980486826 Criterion = 0.000000010000 <DFT> NormRD = 10.629960163753 Criterion = 0.000000010000 <DFT> NormRD = 9.501514700856 Criterion = 0.000000010000 <DFT> NormRD = 3.640465302511 Criterion = 0.000000010000 <DFT> NormRD = 3.465395864442 Criterion = 0.000000010000 <DFT> NormRD = 4.008832495103 Criterion = 0.000000010000 <DFT> NormRD = 6.317492206750 Criterion = 0.000000010000 <DFT> NormRD = 3.772111628974 Criterion = 0.000000010000 <DFT> NormRD = 3.958162663999 Criterion = 0.000000010000 <DFT> NormRD = 3.596713550111 Criterion = 0.000000010000 <DFT> NormRD = 3.581727764771 Criterion = 0.000000010000 <DFT> NormRD = 5.165015233549 Criterion = 0.000000010000 <DFT> NormRD = 5.084396492414 Criterion = 0.000000010000 <DFT> NormRD = 12.290219502999 Criterion = 0.000000010000 <DFT> NormRD = 12.040737035039 Criterion = 0.000000010000 <DFT> NormRD = 31.667610546369 Criterion = 0.000000010000 <DFT> NormRD = 18.373748063019 Criterion = 0.000000010000 <DFT> NormRD = 8.226566561824 Criterion = 0.000000010000 <DFT> NormRD = 3.841960315862 Criterion = 0.000000010000 <DFT> NormRD = 4.438570817546 Criterion = 0.000000010000 <DFT> NormRD = 3.933913558205 Criterion = 0.000000010000 <DFT> NormRD = 11.624264390075 Criterion = 0.000000010000 <DFT> NormRD = 5.533040703900 Criterion = 0.000000010000 <DFT> NormRD = 3.830345584796 Criterion = 0.000000010000 <DFT> NormRD = 4.661888646311 Criterion = 0.000000010000 <DFT> NormRD = 3.557343344126 Criterion = 0.000000010000 <DFT> NormRD = 3.765797455171 Criterion = 0.000000010000 <DFT> NormRD = 3.453448799765 Criterion = 0.000000010000 <DFT> NormRD = 4.825448005765 Criterion = 0.000000010000 <DFT> NormRD = 4.826676816454 Criterion = 0.000000010000 <DFT> NormRD = 3.405802764337 Criterion = 0.000000010000 <DFT> NormRD = 3.857111587233 Criterion = 0.000000010000 <DFT> NormRD = 3.330457607994 Criterion = 0.000000010000 <DFT> NormRD = 3.899615396581 Criterion = 0.000000010000 <DFT> NormRD = 3.392977482105 Criterion = 0.000000010000 <DFT> NormRD = 9.389616267405 Criterion = 0.000000010000 <DFT> NormRD = 3.322946502254 Criterion = 0.000000010000 <DFT> NormRD = 3.307022254107 Criterion = 0.000000010000 <DFT> NormRD = 3.190961826328 Criterion = 0.000000010000 <DFT> NormRD = 5.116728791729 Criterion = 0.000000010000 <DFT> NormRD = 5.364410703314 Criterion = 0.000000010000 <DFT> NormRD = 3.227443968598 Criterion = 0.000000010000 <DFT> NormRD = 3.202348817000 Criterion = 0.000000010000 <DFT> NormRD = 3.288890545262 Criterion = 0.000000010000 <DFT> NormRD = 7.336972921731 Criterion = 0.000000010000 <DFT> NormRD = 3.961071366004 Criterion = 0.000000010000 <DFT> NormRD = 4.232441125789 Criterion = 0.000000010000 <DFT> NormRD = 3.161653416372 Criterion = 0.000000010000 <DFT> NormRD = 3.289041402043 Criterion = 0.000000010000 <DFT> NormRD = 3.148308603408 Criterion = 0.000000010000 <DFT> NormRD = 4.138068192806 Criterion = 0.000000010000 <DFT> NormRD = 5.212102778369 Criterion = 0.000000010000 <DFT> NormRD = 3.141486956609 Criterion = 0.000000010000 <DFT> NormRD = 3.145378732695 Criterion = 0.000000010000 <DFT> NormRD = 3.138637237874 Criterion = 0.000000010000 <DFT> NormRD = 3.736858226103 Criterion = 0.000000010000 <DFT> NormRD = 5.318959612237 Criterion = 0.000000010000 <DFT> NormRD = 4.289092120454 Criterion = 0.000000010000 <DFT> NormRD = 5.889700561224 Criterion = 0.000000010000 <DFT> NormRD = 3.972046314312 Criterion = 0.000000010000 <DFT> NormRD = 9.795629915920 Criterion = 0.000000010000 <DFT> NormRD = 4.669027653036 Criterion = 0.000000010000 <DFT> NormRD = 3.099824688327 Criterion = 0.000000010000 <DFT> NormRD = 3.105845143337 Criterion = 0.000000010000 <DFT> NormRD = 3.104362148076 Criterion = 0.000000010000 <DFT> NormRD = 3.108646104970 Criterion = 0.000000010000 <DFT> NormRD = 3.313196930853 Criterion = 0.000000010000 <DFT> NormRD = 3.687310253834 Criterion = 0.000000010000 <DFT> NormRD = 3.493143320724 Criterion = 0.000000010000 <DFT> NormRD = 6.561401649802 Criterion = 0.000000010000 <DFT> NormRD = 3.271330738758 Criterion = 0.000000010000 <DFT> NormRD = 3.512996672054 Criterion = 0.000000010000 <DFT> NormRD = 4.265723250161 Criterion = 0.000000010000 <DFT> NormRD = 3.041081454845 Criterion = 0.000000010000 <DFT> NormRD = 3.096646323657 Criterion = 0.000000010000 <DFT> NormRD = 3.038930958966 Criterion = 0.000000010000 <DFT> NormRD = 3.280054663938 Criterion = 0.000000010000 <DFT> NormRD = 5.392795779915 Criterion = 0.000000010000 <DFT> NormRD = 4.182100894036 Criterion = 0.000000010000 <DFT> NormRD = 5.769913583183 Criterion = 0.000000010000 <DFT> NormRD = 3.536979036935 Criterion = 0.000000010000 <DFT> NormRD = 22.664704080420 Criterion = 0.000000010000 <DFT> NormRD = 21.849814674319 Criterion = 0.000000010000 <DFT> NormRD = 42.462142151388 Criterion = 0.000000010000 <DFT> NormRD = 33.658032937104 Criterion = 0.000000010000 <DFT> NormRD = 30.908378300367 Criterion = 0.000000010000 <DFT> NormRD = 20.986578371722 Criterion = 0.000000010000 <DFT> NormRD = 19.056858228722 Criterion = 0.000000010000 <DFT> NormRD = 19.161424820933 Criterion = 0.000000010000 <DFT> NormRD = 19.787601355136 Criterion = 0.000000010000 <DFT> NormRD = 20.515736568349 Criterion = 0.000000010000 <DFT> NormRD = 34.869777964504 Criterion = 0.000000010000 <DFT> NormRD = 36.950793447497 Criterion = 0.000000010000 <DFT> NormRD = 37.758007162316 Criterion = 0.000000010000 <DFT> NormRD = 41.603710261492 Criterion = 0.000000010000 <DFT> NormRD = 41.524392171618 Criterion = 0.000000010000 <DFT> NormRD = 35.839381185535 Criterion = 0.000000010000 <DFT> NormRD = 32.079235286096 Criterion = 0.000000010000 <DFT> NormRD = 31.478009133670 Criterion = 0.000000010000 <DFT> NormRD = 31.319980248151 Criterion = 0.000000010000 <DFT> NormRD = 31.230269886819 Criterion = 0.000000010000 <DFT> NormRD = 29.895483120669 Criterion = 0.000000010000 <DFT> NormRD = 29.993446224278 Criterion = 0.000000010000 <DFT> NormRD = 29.963014792296 Criterion = 0.000000010000 <DFT> NormRD = 29.828515711944 Criterion = 0.000000010000 <DFT> NormRD = 18.674823877089 Criterion = 0.000000010000 <DFT> NormRD = 15.259386102930 Criterion = 0.000000010000 <DFT> NormRD = 14.720470021904 Criterion = 0.000000010000 <DFT> NormRD = 14.489433793459 Criterion = 0.000000010000 <DFT> NormRD = 12.875125765097 Criterion = 0.000000010000 <DFT> NormRD = 12.932340783600 Criterion = 0.000000010000 <DFT> NormRD = 12.936540075093 Criterion = 0.000000010000 <DFT> NormRD = 12.270916282712 Criterion = 0.000000010000 <DFT> NormRD = 12.198925365640 Criterion = 0.000000010000 <DFT> NormRD = 12.068643473900 Criterion = 0.000000010000 <DFT> NormRD = 12.204059850264 Criterion = 0.000000010000 <DFT> NormRD = 11.911866447039 Criterion = 0.000000010000 <DFT> NormRD = 12.000557089676 Criterion = 0.000000010000 <DFT> NormRD = 12.236500551892 Criterion = 0.000000010000 <DFT> NormRD = 12.092720823823 Criterion = 0.000000010000 <DFT> NormRD = 11.104324525657 Criterion = 0.000000010000 <DFT> NormRD = 10.823341358255 Criterion = 0.000000010000 <DFT> NormRD = 9.575988955817 Criterion = 0.000000010000 <DFT> NormRD = 10.119101284924 Criterion = 0.000000010000 <DFT> NormRD = 9.961067226564 Criterion = 0.000000010000 <DFT> NormRD = 9.371697160923 Criterion = 0.000000010000 <DFT> NormRD = 8.969801238846 Criterion = 0.000000010000 <DFT> NormRD = 8.768508956586 Criterion = 0.000000010000 <DFT> NormRD = 8.558571709496 Criterion = 0.000000010000 <DFT> NormRD = 9.509660922528 Criterion = 0.000000010000 <DFT> NormRD = 9.586102911765 Criterion = 0.000000010000 <DFT> NormRD = 9.740108505816 Criterion = 0.000000010000 <DFT> NormRD = 10.158475552593 Criterion = 0.000000010000 <DFT> NormRD = 10.312862735676 Criterion = 0.000000010000 <DFT> NormRD = 13.593096355583 Criterion = 0.000000010000 <DFT> NormRD = 12.400681432659 Criterion = 0.000000010000 <DFT> NormRD = 12.597352883718 Criterion = 0.000000010000 <DFT> NormRD = 12.648678436660 Criterion = 0.000000010000 <DFT> NormRD = 12.560122623516 Criterion = 0.000000010000 <DFT> NormRD = 12.369249034385 Criterion = 0.000000010000 <DFT> NormRD = 7.830305706392 Criterion = 0.000000010000 <DFT> NormRD = 7.918050643711 Criterion = 0.000000010000 <DFT> NormRD = 7.335617102022 Criterion = 0.000000010000 <DFT> NormRD = 7.825062021195 Criterion = 0.000000010000 <DFT> NormRD = 6.498180031605 Criterion = 0.000000010000 <DFT> NormRD = 7.309121011752 Criterion = 0.000000010000 <DFT> NormRD = 7.169154420000 Criterion = 0.000000010000 <DFT> NormRD = 7.168729588428 Criterion = 0.000000010000 <DFT> NormRD = 8.445302288929 Criterion = 0.000000010000 if you can suggest me some tips i will be very thankful to you umar

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