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 NEGF Convergence problem Date: 2019/12/12 15:17 Name: Vikash Dear Users, I am doing NEGF calculation for Boron doped graphene ribbon. I am struggling in negf convergence My Input file is as follows:System.CurrrentDirectory ./ # default=./System.Name negf-8zgnr-0.0level.of.stdout 1 # default=1 (1-3)level.of.fileout 1 # default=1 (0-2)NEGF.filename.hks.l lead-l-8zgnr.hksNEGF.filename.hks.r lead-r-8zgnr.hksNEGF.SCF.Iter.Band 30NEGF.Num.Poles 100 # defalut=150NEGF.scf.Kgrid 1 1 # defalut=1 1NEGF.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 on # on|off, default=offNEGF.Dos.energyrange -2.5 2.5 1.0e-4 #default=-10.0 10.0 5.0e-3 (eV)NEGF.Dos.energy.div 4000 # default=200NEGF.Dos.Kgrid 1 1 # default=1 1 NEGF.tran.Analysis on # default onNEGF.tran.energydiv 800 # default=200NEGF.tran.energyrange -4 4 0.001 # default=-10.0 10.0 5.0e-3 (eV)NEGF.tran.Kgrid 1 1 # default= 1 1NEGF.tran.CurrentDensity on # default onNEGF.tran.Channel on # default onNEGF.Channel.Nkpoint 1 # default 1# default 0.0 0.0NEGF.Channel.Nenergy 1 # default 1 # default 0.0NEGF.Channel.Num 5 # defualt=5(for collinear), 10(for Non-collinear)Species.Number 3Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AUAtoms.Number 10Atoms.UnitVectors.Unit Ang # Ang|AULeftLeadAtoms.Number 36RightLeadAtoms.Number 36scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBEscf.SpinPolarization on # On|Off|NCscf.ElectronicTemperature 300.0 # default=300 (K)scf.energycutoff 120.0 # default=150 (Ry)#scf.Ngrid 140 140 100 # about=200 (Ry)scf.maxIter 2000 # default=40scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Bandscf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegrscf.Kgrid 1 1 1 # means n1 x n2 x n3scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk#scf.Kerker.factor 11 # default=1scf.Init.Mixing.Weight 0.05 # default=0.30scf.Min.Mixing.Weight 0.005 # default=0.001scf.Max.Mixing.Weight 0.2 # default=0.40scf.Mixing.History 30 # default=5scf.Mixing.StartPulay 10 # default=6scf.Mixing.EveryPulay 1 # default=6scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)I played a lot with the mixing parameters.I am getting following iteration*********************************************************** SCF history at MD= 1 *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= 0.000000000000 SCF= 2 NormRD= 0.131996562980 Uele= 0.000000000000 SCF= 3 NormRD= 0.128447688882 Uele= 0.000000000000 SCF= 4 NormRD= 0.115803001993 Uele= 0.000000000000 ...................................................... SCF= 27 NormRD= 0.000032778571 Uele= 0.000000000000 SCF= 28 NormRD= 0.000020810254 Uele= 0.000000000000 SCF= 29 NormRD= 0.000012948150 Uele= 0.000000000000 SCF= 30 NormRD= 0.000007445456 Uele= 0.000000000000 SCF= 31 NormRD= 0.140838556427 Uele= 0.000000000000 SCF= 32 NormRD= 0.140838256871 Uele= 0.000000000000 SCF= 33 NormRD= 0.140838691442 Uele= 0.000000000000 SCF= 34 NormRD= 0.140838692357 Uele= 0.000000000000 SCF= 35 NormRD= 0.140838694943 Uele= 0.000000000000 SCF= 36 NormRD= 0.140838492161 Uele= 0.000000000000 SCF= 37 NormRD= 0.140838228635 Uele= 0.000000000000 SCF= 38 NormRD= 0.140838229977 Uele= 0.000000000000 SCF= 39 NormRD= 0.140838255776 Uele= 0.000000000000 SCF= 40 NormRD= 0.140838737802 Uele= 0.000000000000 SCF= 41 NormRD= 0.140838790249 Uele= 0.000000000000 SCF= 42 NormRD= 0.140838657875 Uele= 0.000000000000 SCF= 43 NormRD= 0.140839133040 Uele= 0.000000000000 SCF= 44 NormRD= 0.140839088195 Uele= 0.000000000000 SCF= 45 NormRD= 0.140839318039 Uele= 0.000000000000 SCF= 46 NormRD= 0.140839429574 Uele= 0.000000000000 SCF= 47 NormRD= 0.140839287189 Uele= 0.000000000000 SCF= 48 NormRD= 0.140839223250 Uele= 0.000000000000 SCF= 49 NormRD= 0.140839154415 Uele= 0.000000000000 SCF= 50 NormRD= 0.140839557307 Uele= 0.000000000000 SCF= 51 NormRD= 0.140838129256 Uele= 0.000000000000 SCF= 52 NormRD= 0.140838736763 Uele= 0.000000000000 SCF= 53 NormRD= 0.140839688273 Uele= 0.000000000000 SCF= 54 NormRD= 0.140838735629 Uele= 0.000000000000 SCF= 55 NormRD= 0.140839576970 Uele= 0.000000000000 SCF= 56 NormRD= 0.140838118526 Uele= 0.000000000000 SCF= 57 NormRD= 0.140840365464 Uele= 0.000000000000 SCF= 58 NormRD= 0.140835824070 Uele= 0.000000000000 SCF= 59 NormRD= 0.140837099083 Uele= 0.000000000000 SCF= 60 NormRD= 0.140833262842 Uele= 0.000000000000 SCF= 61 NormRD= 0.415037499868 Uele= 0.000000000000 SCF= 62 NormRD= 0.411327511041 Uele= 0.000000000000 SCF= 63 NormRD= 0.411909691100 Uele= 0.000000000000 SCF= 64 NormRD= 0.411346441372 Uele= 0.000000000000 SCF= 65 NormRD= 0.408262161920 Uele= 0.000000000000 SCF= 66 NormRD= 0.405189921636 Uele= 0.000000000000 SCF= 67 NormRD= 0.405213543184 Uele= 0.000000000000 SCF= 68 NormRD= 0.403287478763 Uele= 0.000000000000 SCF= 69 NormRD= 0.400435859621 Uele= 0.000000000000 SCF= 70 NormRD= 0.395213758119 Uele= 0.000000000000 SCF= 71 NormRD= 0.395016574989 Uele= 0.000000000000 SCF= 72 NormRD= 0.398036659776 Uele= 0.000000000000 SCF= 73 NormRD= 0.396784486643 Uele= 0.000000000000 SCF= 74 NormRD= 0.392936776061 Uele= 0.000000000000 SCF= 75 NormRD= 0.394087743633 Uele= 0.000000000000 SCF= 76 NormRD= 0.390391496475 Uele= 0.000000000000 SCF= 77 NormRD= 0.389191295460 Uele= 0.000000000000 SCF= 78 NormRD= 0.388993957834 Uele= 0.000000000000 SCF= 79 NormRD= 0.382379506935 Uele= 0.000000000000 SCF= 80 NormRD= 0.382191903886 Uele= 0.000000000000 SCF= 81 NormRD= 0.379445492105 Uele= 0.000000000000 SCF= 82 NormRD= 0.378199340206 Uele= 0.000000000000 SCF= 83 NormRD= 0.377900473827 Uele= 0.000000000000 SCF= 84 NormRD= 0.378338582662 Uele= 0.000000000000 SCF= 85 NormRD= 0.378731669041 Uele= 0.000000000000 SCF= 86 NormRD= 0.391847267744 Uele= 0.000000000000 SCF= 87 NormRD= 0.393075082404 Uele= 0.000000000000 SCF= 88 NormRD= 0.391444267274 Uele= 0.000000000000 SCF= 89 NormRD= 0.293547743008 Uele= 0.000000000000 SCF= 90 NormRD= 0.112242377799 Uele= 0.000000000000 SCF= 91 NormRD= 0.111992628976 Uele= 0.000000000000 SCF= 92 NormRD= 0.108487254392 Uele= 0.000000000000 SCF= 93 NormRD= 0.120515624374 Uele= 0.000000000000 SCF= 94 NormRD= 0.117699945384 Uele= 0.000000000000 SCF= 95 NormRD= 0.115998866904 Uele= 0.000000000000 SCF= 96 NormRD= 0.106525687925 Uele= 0.000000000000 SCF= 97 NormRD= 0.106179046718 Uele= 0.000000000000 SCF= 98 NormRD= 0.104751025973 Uele= 0.000000000000 SCF= 99 NormRD= 0.105531710274 Uele= 0.000000000000 SCF= 100 NormRD= 0.111553382256 Uele= 0.000000000000 SCF= 101 NormRD= 0.111027858422 Uele= 0.000000000000 SCF= 102 NormRD= 0.111302608680 Uele= 0.000000000000 SCF= 103 NormRD= 0.109790027928 Uele= 0.000000000000 SCF= 104 NormRD= 0.110184430093 Uele= 0.000000000000 SCF= 105 NormRD= 0.112374152227 Uele= 0.000000000000 SCF= 106 NormRD= 0.110965221666 Uele= 0.000000000000 SCF= 107 NormRD= 0.113754932348 Uele= 0.000000000000 SCF= 108 NormRD= 0.102196608429 Uele= 0.000000000000 SCF= 109 NormRD= 0.090243425204 Uele= 0.000000000000 SCF= 110 NormRD= 0.092725968888 Uele= 0.000000000000 SCF= 111 NormRD= 0.094129142526 Uele= 0.000000000000 SCF= 112 NormRD= 0.093844866495 Uele= 0.000000000000 SCF= 113 NormRD= 0.094001755331 Uele= 0.000000000000 SCF= 114 NormRD= 0.093600569138 Uele= 0.000000000000 SCF= 115 NormRD= 0.079866802364 Uele= 0.000000000000 SCF= 116 NormRD= 0.077340490391 Uele= 0.000000000000 SCF= 117 NormRD= 0.079618726802 Uele= 0.000000000000 SCF= 118 NormRD= 0.087689280240 Uele= 0.000000000000 SCF= 119 NormRD= 0.088215631765 Uele= 0.000000000000 SCF= 120 NormRD= 0.096485145293 Uele= 0.000000000000 SCF= 121 NormRD= 0.097231942357 Uele= 0.000000000000 SCF= 122 NormRD= 0.092192499291 Uele= 0.000000000000 SCF= 123 NormRD= 0.092626271832 Uele= 0.000000000000 SCF= 124 NormRD= 0.091074912835 Uele= 0.000000000000 SCF= 125 NormRD= 0.080069262243 Uele= 0.000000000000 SCF= 126 NormRD= 0.069464095040 Uele= 0.000000000000 SCF= 127 NormRD= 0.073342526424 Uele= 0.000000000000 SCF= 128 NormRD= 0.073074517394 Uele= 0.000000000000 SCF= 129 NormRD= 0.071692224801 Uele= 0.000000000000 SCF= 130 NormRD= 0.071538954294 Uele= 0.000000000000 SCF= 131 NormRD= 0.073080579888 Uele= 0.000000000000 SCF= 132 NormRD= 0.072712934517 Uele= 0.000000000000 SCF= 133 NormRD= 0.071264126838 Uele= 0.000000000000 SCF= 134 NormRD= 0.067844107182 Uele= 0.000000000000 SCF= 135 NormRD= 0.065722524660 Uele= 0.000000000000 SCF= 136 NormRD= 0.066645744679 Uele= 0.000000000000 SCF= 137 NormRD= 0.067335137054 Uele= 0.000000000000 SCF= 138 NormRD= 0.070473790710 Uele= 0.000000000000 SCF= 139 NormRD= 0.068049524185 Uele= 0.000000000000 SCF= 140 NormRD= 0.071941638085 Uele= 0.000000000000 SCF= 141 NormRD= 0.071796827061 Uele= 0.000000000000 SCF= 142 NormRD= 0.071834563477 Uele= 0.000000000000 SCF= 143 NormRD= 0.073335627834 Uele= 0.000000000000 SCF= 144 NormRD= 0.072265407113 Uele= 0.000000000000 SCF= 145 NormRD= 0.089871596202 Uele= 0.000000000000 SCF= 146 NormRD= 0.093394437998 Uele= 0.000000000000 SCF= 147 NormRD= 0.091703643388 Uele= 0.000000000000 SCF= 148 NormRD= 0.092441690446 Uele= 0.000000000000 SCF= 149 NormRD= 0.094056432990 Uele= 0.000000000000 SCF= 150 NormRD= 0.103724156278 Uele= 0.000000000000 SCF= 151 NormRD= 0.091314261895 Uele= 0.000000000000 SCF= 152 NormRD= 0.091415817966 Uele= 0.000000000000 SCF= 153 NormRD= 0.090944557496 Uele= 0.000000000000 SCF= 154 NormRD= 0.079352390863 Uele= 0.000000000000 SCF= 155 NormRD= 0.080500642531 Uele= 0.000000000000 SCF= 156 NormRD= 0.105984388167 Uele= 0.000000000000 SCF= 157 NormRD= 0.093638058739 Uele= 0.000000000000 SCF= 158 NormRD= 0.093027566336 Uele= 0.000000000000 SCF= 159 NormRD= 0.092957230082 Uele= 0.000000000000 SCF= 160 NormRD= 0.095233149007 Uele= 0.000000000000 SCF= 161 NormRD= 0.093525365632 Uele= 0.000000000000 SCF= 162 NormRD= 0.093373021261 Uele= 0.000000000000 SCF= 163 NormRD= 0.092554531642 Uele= 0.000000000000 SCF= 164 NormRD= 0.093119920187 Uele= 0.000000000000 SCF= 165 NormRD= 0.093897104968 Uele= 0.000000000000 SCF= 166 NormRD= 0.094689432546 Uele= 0.000000000000 SCF= 167 NormRD= 0.095037530273 Uele= 0.000000000000 SCF= 168 NormRD= 0.095363775376 Uele= 0.000000000000 SCF= 169 NormRD= 0.087327039392 Uele= 0.000000000000 SCF= 170 NormRD= 0.099335409613 Uele= 0.000000000000 SCF= 171 NormRD= 0.100725688518 Uele= 0.000000000000 SCF= 172 NormRD= 0.099937402868 Uele= 0.000000000000 SCF= 173 NormRD= 0.107525614610 Uele= 0.000000000000 SCF= 174 NormRD= 0.106596727304 Uele= 0.000000000000 SCF= 175 NormRD= 0.114670874133 Uele= 0.000000000000 SCF= 176 NormRD= 0.122626894119 Uele= 0.000000000000 SCF= 177 NormRD= 0.111631564009 Uele= 0.000000000000 SCF= 178 NormRD= 0.119540747517 Uele= 0.000000000000 SCF= 179 NormRD= 0.116404978032 Uele= 0.000000000000 SCF= 180 NormRD= 0.114443081082 Uele= 0.000000000000 SCF= 181 NormRD= 0.107535746543 Uele= 0.000000000000 SCF= 182 NormRD= 0.106281074973 Uele= 0.000000000000 SCF= 183 NormRD= 0.094162161364 Uele= 0.000000000000 SCF= 184 NormRD= 0.093823454655 Uele= 0.000000000000 SCF= 185 NormRD= 0.097122227429 Uele= 0.000000000000 SCF= 186 NormRD= 0.100616333994 Uele= 0.000000000000 SCF= 187 NormRD= 0.097113290372 Uele= 0.000000000000 SCF= 188 NormRD= 0.133724493064 Uele= 0.000000000000 SCF= 189 NormRD= 0.089603285027 Uele= 0.000000000000 SCF= 190 NormRD= 0.091363860749 Uele= 0.000000000000 SCF= 191 NormRD= 0.096208561489 Uele= 0.000000000000 SCF= 192 NormRD= 0.097321703923 Uele= 0.000000000000 SCF= 193 NormRD= 0.097623515634 Uele= 0.000000000000 SCF= 194 NormRD= 0.097917701826 Uele= 0.000000000000 SCF= 195 NormRD= 0.100419871010 Uele= 0.000000000000 SCF= 196 NormRD= 0.101874259746 Uele= 0.000000000000 SCF= 197 NormRD= 0.103706922835 Uele= 0.000000000000 SCF= 198 NormRD= 0.100666167319 Uele= 0.000000000000 SCF= 199 NormRD= 0.099140838726 Uele= 0.000000000000 SCF= 200 NormRD= 0.103257919860 Uele= 0.000000000000 SCF= 201 NormRD= 0.105007529037 Uele= 0.000000000000 SCF= 202 NormRD= 0.089402990481 Uele= 0.000000000000 SCF= 203 NormRD= 0.085830217068 Uele= 0.000000000000 SCF= 204 NormRD= 0.085788051104 Uele= 0.000000000000 SCF= 205 NormRD= 0.086154083072 Uele= 0.000000000000 SCF= 206 NormRD= 0.086768802914 Uele= 0.000000000000 SCF= 207 NormRD= 0.086108861181 Uele= 0.000000000000 SCF= 208 NormRD= 0.084268085477 Uele= 0.000000000000 SCF= 209 NormRD= 0.087295497108 Uele= 0.000000000000 SCF= 210 NormRD= 0.090222705950 Uele= 0.000000000000 SCF= 211 NormRD= 0.088522825436 Uele= 0.000000000000 SCF= 212 NormRD= 0.079796898883 Uele= 0.000000000000 SCF= 213 NormRD= 0.084995746404 Uele= 0.000000000000 SCF= 214 NormRD= 0.084950042307 Uele= 0.000000000000 SCF= 215 NormRD= 0.084943214930 Uele= 0.000000000000 SCF= 216 NormRD= 0.083831353850 Uele= 0.000000000000 SCF= 217 NormRD= 0.075371033019 Uele= 0.000000000000 SCF= 218 NormRD= 0.075860964022 Uele= 0.000000000000 SCF= 219 NormRD= 0.070534037100 Uele= 0.000000000000 SCF= 220 NormRD= 0.072534738067 Uele= 0.000000000000 SCF= 221 NormRD= 0.071895641735 Uele= 0.000000000000 SCF= 222 NormRD= 0.070913929499 Uele= 0.000000000000 SCF= 223 NormRD= 0.070442454821 Uele= 0.000000000000 SCF= 224 NormRD= 0.071043691657 Uele= 0.000000000000 SCF= 225 NormRD= 0.064711550156 Uele= 0.000000000000 SCF= 226 NormRD= 0.066858112887 Uele= 0.000000000000 SCF= 227 NormRD= 0.068690958356 Uele= 0.000000000000 SCF= 228 NormRD= 0.069520900916 Uele= 0.000000000000Could anyone suggest me what combination of parameters should take to get converged negf result.
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