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Gold nanowire NEGF simulation no convergence Date: 2014/05/08 04:32 Name: Hassan   <hassan_typon@hotmail.com> # # File Name # System.CurrrentDirectory ./ # default=./ System.Name negf-builder__au_wire_100_dir_100_surface_3A_cradius_12A_device_unrelaxed level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) NEGF.filename.hks.l lead-builder__au_wire_100_dir_100_surface_3A_cradius_12A_device_unrelaxed.hks NEGF.filename.hks.r lead-builder__au_wire_100_dir_100_surface_3A_cradius_12A_device_unrelaxed.hks NEGF.Num.Poles 150 # defalut=150 NEGF.scf.Kgrid 1 1 # 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) Dos.fileout off # on|off, default=off NEGF.Dos.energyrange -10.0 10.0 5.0e-3 #default=-10.0 10.0 5.0e-3 (eV) NEGF.Dos.energy.div 200 # default=200 NEGF.Dos.Kgrid 10 10 # default=1 1 NEGF.tran.energydiv 200 # default=200 NEGF.tran.energyrange -5.0 5.0 1.0e-3 # default=-10.0 10.0 1.0e-3 (eV) NEGF.tran.Kgrid 1 1 # default= 1 1 # # Definition of Atomic Species # Species.Number 1 <Definition.of.Atomic.Species Au Au7.0-s4p3d2f2 Au_PBE13 Definition.of.Atomic.Species> # #Central Region # Atoms.Number 36 Atoms.SpeciesAndCoordinates.Unit Ang <Atoms.SpeciesAndCoordinates 1 Au 2.49509512 2.49509512 1.0195625 8.5 8.5 ... 35 Au 6.57334512 4.53422012 15.2934375 8.5 8.5 36 Au 4.53422012 6.57334512 15.2934375 8.5 8.5 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU # #Lattice vectors for central region # <Atoms.UnitVectors 0.000 0.000 16.313 9.068440244920.000 0.000 0.000 9.06844024492 0.000 Atoms.UnitVectors> # #Left Lead # LeftLeadAtoms.Number 18 LeftLeadAtoms.SpeciesAndCoordinates.Unit Ang <LeftLeadAtoms.SpeciesAndCoordinates 1 Au 2.49509512 2.49509512 -7.1369375 8.5 8.5 ... 17 Au 6.57334512 4.53422012 -1.0195625 8.5 8.5 18 Au 4.53422012 6.57334512 -1.0195625 8.5 8.5 LeftLeadAtoms.SpeciesAndCoordinates> # #Lattice vectors for left lead # <LeftLeadAtoms.UnitVectors 0.000 0.000 8.1565 9.068440244920.000 0.000 0.000 9.06844024492 0.000 LeftLeadAtoms.UnitVectors> # #Right Lead # RightLeadAtoms.Number 18 RightLeadAtoms.SpeciesAndCoordinates.Unit Ang <RightLeadAtoms.SpeciesAndCoordinates 1 Au 2.49509512 2.49509512 17.3325625 8.5 8.5 ... 16 Au 2.49509512 4.53422012 23.4499375 8.5 8.5 17 Au 6.57334512 4.53422012 23.4499375 8.5 8.5 18 Au 4.53422012 6.57334512 23.4499375 8.5 8.5 RightLeadAtoms.SpeciesAndCoordinates> # #Lattice vectors for right lead # <RightLeadAtoms.UnitVectors 0.000 0.000 8.1565 9.068440244920.000 0.000 0.000 9.06844024492 0.000 RightLeadAtoms.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 100.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band scf.lapack.dste dstegr # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 1 1 1 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.100 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.250 # default=0.40 scf.Mixing.History 25 # default=5 scf.Mixing.StartPulay 45 # default=6 scf.Mixing.EveryPulay 2 # default=6 scf.Kerker.factor 1.0 # default=1.0 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) scf.restart on My system is above. I have tried Gr-Pulay, RMM-DIISK and nothing leads to convergence. <DFT> NormRD = 1.000000000000 Criterion = 0.000001000000 <DFT> NormRD = 0.164567655562 Criterion = 0.000001000000 <DFT> NormRD = 0.150414305061 Criterion = 0.000001000000 <DFT> NormRD = 0.177762515122 Criterion = 0.000001000000 <DFT> NormRD = 0.172971625566 Criterion = 0.000001000000 <DFT> NormRD = 0.410052082542 Criterion = 0.000001000000 <DFT> NormRD = 0.160919655141 Criterion = 0.000001000000 <DFT> NormRD = 0.132320692744 Criterion = 0.000001000000 <DFT> NormRD = 0.158639537911 Criterion = 0.000001000000 <DFT> NormRD = 0.125281450853 Criterion = 0.000001000000 <DFT> NormRD = 0.125730192856 Criterion = 0.000001000000 <DFT> NormRD = 0.123187744017 Criterion = 0.000001000000 <DFT> NormRD = 0.142597406843 Criterion = 0.000001000000 <DFT> NormRD = 0.129919089301 Criterion = 0.000001000000 <DFT> NormRD = 0.396376397520 Criterion = 0.000001000000 <DFT> NormRD = 0.174410864024 Criterion = 0.000001000000 <DFT> NormRD = 0.178902760339 Criterion = 0.000001000000 <DFT> NormRD = 0.181061717501 Criterion = 0.000001000000 <DFT> NormRD = 0.182043189285 Criterion = 0.000001000000 <DFT> NormRD = 0.182519598463 Criterion = 0.000001000000 <DFT> NormRD = 0.182754314607 Criterion = 0.000001000000 <DFT> NormRD = 0.182884691810 Criterion = 0.000001000000 <DFT> NormRD = 0.183014817969 Criterion = 0.000001000000 <DFT> NormRD = 0.183142539666 Criterion = 0.000001000000 <DFT> NormRD = 0.183270220119 Criterion = 0.000001000000 <DFT> NormRD = 0.183396698490 Criterion = 0.000001000000 <DFT> NormRD = 0.183522772670 Criterion = 0.000001000000 <DFT> NormRD = 0.183648320932 Criterion = 0.000001000000 <DFT> NormRD = 0.183772548602 Criterion = 0.000001000000 <DFT> NormRD = 0.183896157665 Criterion = 0.000001000000 <DFT> NormRD = 0.184017754069 Criterion = 0.000001000000 <DFT> NormRD = 0.184138784304 Criterion = 0.000001000000 <DFT> NormRD = 0.184259290027 Criterion = 0.000001000000 <DFT> NormRD = 0.184378365677 Criterion = 0.000001000000 <DFT> NormRD = 0.184496240020 Criterion = 0.000001000000 <DFT> NormRD = 0.184613044131 Criterion = 0.000001000000 <DFT> NormRD = 0.184729032072 Criterion = 0.000001000000 <DFT> NormRD = 0.184843715351 Criterion = 0.000001000000 <DFT> NormRD = 0.184957725624 Criterion = 0.000001000000 <DFT> NormRD = 0.185071251094 Criterion = 0.000001000000 <DFT> NormRD = 0.185184153902 Criterion = 0.000001000000 <DFT> NormRD = 0.185296779460 Criterion = 0.000001000000 <DFT> NormRD = 0.185407708412 Criterion = 0.000001000000 <DFT> NormRD = 0.185518384309 Criterion = 0.000001000000 <DFT> NormRD = 0.185628498834 Criterion = 0.000001000000 <DFT> NormRD = 0.185738290961 Criterion = 0.000001000000 Pulay Starts <DFT> NormRD = 2.378812328752 Criterion = 0.000001000000 <DFT> NormRD = 2.280710779255 Criterion = 0.000001000000 <DFT> NormRD = 2.598930367113 Criterion = 0.000001000000 <DFT> NormRD = 2.597496033996 Criterion = 0.000001000000 <DFT> NormRD = 2.313555315418 Criterion = 0.000001000000 <DFT> NormRD = 9.802171061726 Criterion = 0.000001000000 <DFT> NormRD = 0.878744953560 Criterion = 0.000001000000 <DFT> NormRD = 0.419585472280 Criterion = 0.000001000000 <DFT> NormRD = 0.259292900062 Criterion = 0.000001000000 @DFT> NormRD = 0.199720123829 Criterion = 0.000001000000 <DFT> NormRD = 1.148097793298 Criterion = 0.000001000000 <DFT> NormRD = 1.125217790776 Criterion = 0.000001000000 <DFT> NormRD = 1.530705057072 Criterion = 0.000001000000 <DFT> NormRD = 1.171509600298 Criterion = 0.000001000000 <DFT> NormRD = 1.936094930688 Criterion = 0.000001000000 <DFT> NormRD = 1.593986130003 Criterion = 0.000001000000 <DFT> NormRD = 2.172663933314 Criterion = 0.000001000000 <DFT> NormRD = 1.605148358272 Criterion = 0.000001000000 <DFT> NormRD = 2.713694759299 Criterion = 0.000001000000 <DFT> NormRD = 2.061376427261 Criterion = 0.000001000000 <DFT> NormRD = 2.972449472482 Criterion = 0.000001000000 <DFT> NormRD = 2.073985682523 Criterion = 0.000001000000 <DFT> NormRD = 3.018683948880 Criterion = 0.000001000000 <DFT> NormRD = 2.149458715221 Criterion = 0.000001000000 <DFT> NormRD = 3.265692799321 Criterion = 0.000001000000 <DFT> NormRD = 2.350119733803 Criterion = 0.000001000000 <DFT> NormRD = 1.352477854859 Criterion = 0.000001000000 <DFT> NormRD = 1.000000000000 Criterion = 0.000001000000 <DFT> NormRD = 0.164567655562 Criterion = 0.000001000000 <DFT> NormRD = 0.150414305061 Criterion = 0.000001000000 <DFT> NormRD = 0.177762515122 Criterion = 0.000001000000 <DFT> NormRD = 0.172971625566 Criterion = 0.000001000000 <DFT> NormRD = 0.410052082542 Criterion = 0.000001000000 <DFT> NormRD = 0.160919655141 Criterion = 0.000001000000 <DFT> NormRD = 0.132320692744 Criterion = 0.000001000000 <DFT> NormRD = 0.158639537911 Criterion = 0.000001000000 <DFT> NormRD = 0.125281450853 Criterion = 0.000001000000 <DFT> NormRD = 0.125730192856 Criterion = 0.000001000000 <DFT> NormRD = 0.123187744017 Criterion = 0.000001000000 <DFT> NormRD = 0.142597406843 Criterion = 0.000001000000 <DFT> NormRD = 0.129919089301 Criterion = 0.000001000000 <DFT> NormRD = 0.396376397520 Criterion = 0.000001000000 <DFT> NormRD = 0.174410864024 Criterion = 0.000001000000 <DFT> NormRD = 0.178902760339 Criterion = 0.000001000000 <DFT> NormRD = 0.181061717501 Criterion = 0.000001000000 <DFT> NormRD = 0.182043189285 Criterion = 0.000001000000 <DFT> NormRD = 0.182519598463 Criterion = 0.000001000000 <DFT> NormRD = 0.182754314607 Criterion = 0.000001000000 <DFT> NormRD = 0.182884691810 Criterion = 0.000001000000 <DFT> NormRD = 0.183014817969 Criterion = 0.000001000000 <DFT> NormRD = 0.183142539666 Criterion = 0.000001000000 <DFT> NormRD = 0.183270220119 Criterion = 0.000001000000 <DFT> NormRD = 0.183396698490 Criterion = 0.000001000000 <DFT> NormRD = 0.183522772670 Criterion = 0.000001000000 <DFT> NormRD = 0.183648320932 Criterion = 0.000001000000 <DFT> NormRD = 0.183772548602 Criterion = 0.000001000000 <DFT> NormRD = 0.183896157665 Criterion = 0.000001000000 <DFT> NormRD = 0.184017754069 Criterion = 0.000001000000 <DFT> NormRD = 0.184138784304 Criterion = 0.000001000000 <DFT> NormRD = 0.184259290027 Criterion = 0.000001000000 <DFT> NormRD = 0.184378365677 Criterion = 0.000001000000 <DFT> NormRD = 0.184496240020 Criterion = 0.000001000000 <DFT> NormRD = 0.184613044131 Criterion = 0.000001000000 <DFT> NormRD = 0.184729032072 Criterion = 0.000001000000 <DFT> NormRD = 0.184843715351 Criterion = 0.000001000000 <DFT> NormRD = 0.184957725624 Criterion = 0.000001000000 <DFT> NormRD = 0.185071251094 Criterion = 0.000001000000 <DFT> NormRD = 0.185184153902 Criterion = 0.000001000000 <DFT> NormRD = 0.185296779460 Criterion = 0.000001000000 <DFT> NormRD = 0.185407708412 Criterion = 0.000001000000 <DFT> NormRD = 0.185518384309 Criterion = 0.000001000000 <DFT> NormRD = 0.185628498834 Criterion = 0.000001000000 <DFT> NormRD = 0.185738290961 Criterion = 0.000001000000 Pulay Starts <DFT> NormRD = 2.378812328752 Criterion = 0.000001000000 <DFT> NormRD = 2.280710779255 Criterion = 0.000001000000 <DFT> NormRD = 2.598930367113 Criterion = 0.000001000000 <DFT> NormRD = 2.597496033996 Criterion = 0.000001000000 <DFT> NormRD = 2.313555315418 Criterion = 0.000001000000 <DFT> NormRD = 9.802171061726 Criterion = 0.000001000000 <DFT> NormRD = 0.878744953560 Criterion = 0.000001000000 <DFT> NormRD = 0.419585472280 Criterion = 0.000001000000 <DFT> NormRD = 0.259292900062 Criterion = 0.000001000000 @DFT> NormRD = 0.199720123829 Criterion = 0.000001000000 <DFT> NormRD = 1.148097793298 Criterion = 0.000001000000 <DFT> NormRD = 1.125217790776 Criterion = 0.000001000000 <DFT> NormRD = 1.530705057072 Criterion = 0.000001000000 <DFT> NormRD = 1.171509600298 Criterion = 0.000001000000 <DFT> NormRD = 1.936094930688 Criterion = 0.000001000000 <DFT> NormRD = 1.593986130003 Criterion = 0.000001000000 <DFT> NormRD = 2.172663933314 Criterion = 0.000001000000 <DFT> NormRD = 1.605148358272 Criterion = 0.000001000000 <DFT> NormRD = 2.713694759299 Criterion = 0.000001000000 <DFT> NormRD = 2.061376427261 Criterion = 0.000001000000 <DFT> NormRD = 2.972449472482 Criterion = 0.000001000000 <DFT> NormRD = 2.073985682523 Criterion = 0.000001000000 <DFT> NormRD = 3.018683948880 Criterion = 0.000001000000 <DFT> NormRD = 2.149458715221 Criterion = 0.000001000000 <DFT> NormRD = 3.265692799321 Criterion = 0.000001000000 <DFT> NormRD = 2.350119733803 Criterion = 0.000001000000 <DFT> NormRD = 1.352477854859 Criterion = 0.000001000000 Do you have any suggestions on how I can achieve this? I have only 76 atoms in the nanowire. Would another method be better? Am I using the wrong pseudopotential? Thanks for your help.

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Re: Gold nanowire NEGF simulation no convergence ( No.1 ) Date: 2014/05/09 14:48 Name: Umar   <umarfarooqphysics@gmail.com> Dear, some days before I was encountering the same problem with a half metallic system I think the electron temperature should be 600 in the case of metals and use the larger value of use larger value of scf.Mixing.History i suggest 40 if it does not work use, more larger value of scf.Mixing.StartPulay which would take u close to the convergence state, before start of the pulay type mixing. do not use scf.Kerker.factor so that the code will determine the value of Kerker factor which is I think more appropriate in most cases. umar Re: Gold nanowire NEGF simulation no convergence ( No.2 ) Date: 2014/05/16 06:51 Name: Hassan  <hassan_typon@hotmail.com> Thank you for your suggestions Umar. I will try this and report back. -Hassan Farooq Re: Gold nanowire NEGF simulation no convergence ( No.3 ) Date: 2014/08/09 05:43 Name: Hassan Farooq  <hassan.typon@gmail.com> It never worked. I gave up on this simulator and moved to QuantumWise Atomistix.

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