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NEGF convergence making loop Date: 2020/02/06 20:40 Name: Vikash Dear OpeMX Users, My NEGF convergence calculation making loop and stuck in between that loop and not going ahead The negf input file is as follows # # File Name # System.CurrrentDirectory ./ # default=./ System.Name negf-8zgnr-0.0 level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) NEGF.filename.hks.l lead-l-8zgnr.hks NEGF.filename.hks.r lead-r-8zgnr.hks NEGF.SCF.Iter.Band 60 NEGF.Num.Poles 100 # 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) #NEGF.Poisson.Solver FFT Dos.fileout on # on|off, default=off NEGF.Dos.energyrange -2.5 2.5 1.0e-4 #default=-10.0 10.0 5.0e-3 (eV) NEGF.Dos.energy.div 4000 # default=200 NEGF.Dos.Kgrid 1 1 # default=1 1 NEGF.tran.Analysis on # default on 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 1 # default= 1 1 NEGF.tran.CurrentDensity on # default on NEGF.tran.Channel on # default on NEGF.Channel.Nkpoint 1 # default 1 <NEGF.Channel.kpoint 0.0 0.0 NEGF.Channel.kpoint> # default 0.0 0.0 NEGF.Channel.Nenergy 1 # default 1 <NEGF.Channel.energy 0.0 NEGF.Channel.energy> # default 0.0 NEGF.Channel.Num 5 # defualt=5(for collinear), 10(for Non-collinear) Species.Number 3 <Definition.of.Atomic.Species C C5.0-s2p2d1 C_CA13 N N7.0-s2p2d1 N_CA13 H H5.0-s2 H_CA13 Definition.of.Atomic.Species> Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.Number 10 <Atoms.SpeciesAndCoordinates 1 C 0.0000005 0.0361626 4.8812037 2.1000000 1.9000000 2 C 0.0000001 2.8501725 4.8813209 2.1000000 1.9000000 3 C -0.0000001 4.2700744 4.8812023 2.1000000 1.9000000 4 C 0.0000001 7.1014018 4.8814044 2.1000000 1.9000000 5 C -0.0000001 8.5186603 4.8814042 2.1000000 1.9000000 6 C 0.0000003 11.3499296 4.8812020 2.1000000 1.9000000 7 C -0.0000002 12.7697977 4.8813211 2.1000000 1.9000000 8 C -0.0000004 15.5838921 4.8812032 2.1000000 1.9000000 9 H 0.0000003 -1.0818549 4.8812134 0.5000000 0.5000000 10 H -0.0000005 16.7019089 4.8812129 0.5000000 0.5000000 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU LeftLeadAtoms.Number 36 <LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 C 0.0000005 0.0361626 0.0012037 2.5000000 1.5000000 2 C 0.0000005 0.7140385 1.2211879 2.5000000 1.5000000 3 C 0.0000004 2.1457201 1.2213117 2.5000000 1.5000000 4 C 0.0000001 2.8501725 0.0013209 2.5000000 1.5000000 5 C -0.0000001 4.2700744 0.0012023 2.5000000 1.5000000 6 C -0.0000002 4.9766306 1.2212146 2.5000000 1.5000000 7 C 0.0000001 6.3942050 1.2213979 2.5000000 1.5000000 8 C 0.0000001 7.1014018 0.0014044 2.5000000 1.5000000 9 C -0.0000001 8.5186603 0.0014042 2.5000000 1.5000000 10 C 0.0000001 9.2258519 1.2213977 2.5000000 1.5000000 11 C 0.0000004 10.6434033 1.2212143 2.5000000 1.5000000 12 C 0.0000003 11.3499296 0.0012020 2.5000000 1.5000000 13 C -0.0000002 12.7697977 0.0013211 2.5000000 1.5000000 14 C -0.0000004 13.4742418 1.2213119 2.5000000 1.5000000 15 C -0.0000004 14.9059644 1.2211875 2.5000000 1.5000000 16 C -0.0000004 15.5838921 0.0012032 2.5000000 1.5000000 17 H 0.0000003 -1.0818549 0.0012134 0.5000000 0.5000000 18 H -0.0000005 16.7019089 0.0012129 0.5000000 0.5000000 19 C 0.0000005 0.0361626 2.4412037 2.5000000 1.5000000 20 C 0.0000005 0.7140385 3.6611879 2.5000000 1.5000000 21 C 0.0000004 2.1457201 3.6613117 2.5000000 1.5000000 22 C 0.0000001 2.8501725 2.4413209 2.5000000 1.5000000 23 C -0.0000001 4.2700744 2.4412023 2.5000000 1.5000000 24 C -0.0000002 4.9766306 3.6612146 2.5000000 1.5000000 25 C 0.0000001 6.3942050 3.6613979 2.5000000 1.5000000 26 C 0.0000001 7.1014018 2.4414044 2.5000000 1.5000000 27 N -0.0000001 8.5186603 2.4414042 3.0000000 2.0000000 28 C 0.0000001 9.2258519 3.6613977 2.5000000 1.5000000 29 C 0.0000004 10.6434033 3.6612143 2.5000000 1.5000000 30 C 0.0000003 11.3499296 2.4412020 2.5000000 1.5000000 31 C -0.0000002 12.7697977 2.4413211 2.5000000 1.5000000 32 C -0.0000004 13.4742418 3.6613119 2.5000000 1.5000000 33 C -0.0000004 14.9059644 3.6611875 2.5000000 1.5000000 34 C -0.0000004 15.5838921 2.4412032 2.5000000 1.5000000 35 H 0.0000003 -1.0818549 2.4412134 0.5000000 0.5000000 36 H -0.0000005 16.7019089 2.4412129 0.5000000 0.5000000 LeftLeadAtoms.SpeciesAndCoordinates> RightLeadAtoms.Number 36 <RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 C 0.0000005 0.7140385 6.1011879 1.5000000 2.5000000 2 C 0.0000004 2.1457201 6.1013117 1.5000000 2.5000000 3 C -0.0000002 4.9766306 6.1012146 1.5000000 2.5000000 4 C 0.0000001 6.3942050 6.1013979 1.5000000 2.5000000 5 C 0.0000001 9.2258519 6.1013977 1.5000000 2.5000000 6 C 0.0000004 10.6434033 6.1012143 1.5000000 2.5000000 7 C -0.0000004 13.4742418 6.1013119 1.5000000 2.5000000 8 C -0.0000004 14.9059644 6.1011875 1.5000000 2.5000000 9 C 0.0000005 0.0361626 7.3212037 1.5000000 2.5000000 10 C 0.0000005 0.7140385 8.5411879 1.5000000 2.5000000 11 C 0.0000004 2.1457201 8.5413117 1.5000000 2.5000000 12 C 0.0000001 2.8501725 7.3213209 1.5000000 2.5000000 13 C -0.0000001 4.2700744 7.3212023 1.5000000 2.5000000 14 C -0.0000002 4.9766306 8.5412146 1.5000000 2.5000000 15 C 0.0000001 6.3942050 8.5413979 1.5000000 2.5000000 16 C 0.0000001 7.1014018 7.3214044 1.5000000 2.5000000 17 N -0.0000001 8.5186603 7.3214042 2.0000000 3.0000000 18 C 0.0000001 9.2258519 8.5413977 1.5000000 2.5000000 19 C 0.0000004 10.6434033 8.5412143 1.5000000 2.5000000 20 C 0.0000003 11.3499296 7.3212020 1.5000000 2.5000000 21 C -0.0000002 12.7697977 7.3213211 1.5000000 2.5000000 22 C -0.0000004 13.4742418 8.5413119 1.5000000 2.5000000 23 C -0.0000004 14.9059644 8.5411875 1.5000000 2.5000000 24 C -0.0000004 15.5838921 7.3212032 1.5000000 2.5000000 25 H 0.0000003 -1.0818549 7.3212134 0.5000000 0.5000000 26 H -0.0000005 16.7019089 7.3212129 0.5000000 0.5000000 27 C 0.0000005 0.0361626 9.7612037 1.5000000 2.5000000 28 C 0.0000001 2.8501725 9.7613209 1.5000000 2.5000000 29 C -0.0000001 4.2700744 9.7612023 1.5000000 2.5000000 30 C 0.0000001 7.1014018 9.7614044 1.5000000 2.5000000 31 C -0.0000001 8.5186603 9.7614042 1.5000000 2.5000000 32 C 0.0000003 11.3499296 9.7612020 1.5000000 2.5000000 33 C -0.0000002 12.7697977 9.7613211 1.5000000 2.5000000 34 C -0.0000004 15.5838921 9.7612032 1.5000000 2.5000000 35 H 0.0000003 -1.0818549 9.7612134 0.5000000 0.5000000 36 H -0.0000005 16.7019089 9.7612129 0.5000000 0.5000000 RightLeadAtoms.SpeciesAndCoordinates> scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization on # On|Off|NC scf.ElectronicTemperature 800.0 # default=300 (K) scf.energycutoff 180.0 # default=150 (Ry) #scf.Ngrid 140 140 100 # about=200 (Ry) scf.maxIter 2000 # default=40 scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band scf.lapack.dste dstevx # 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.Kerker.factor 10 # default=1 scf.Init.Mixing.Weight 0.8 # default=0.30 scf.Min.Mixing.Weight 0.008 # default=0.001 scf.Max.Mixing.Weight 0.8 # default=0.40 scf.Mixing.History 60 # default=5 scf.Mixing.StartPulay 10 # default=6 scf.Mixing.EveryPulay 9 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) The SCF calculation is shown in the next post

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Re: NEGF convergence making loop ( No.1 ) Date: 2020/02/06 20:44 Name: Vikash The .DFTSCF details are as follows: *********************************************************** *********************************************************** SCF history at MD= 1 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= 0.000000000000 SCF= 2 NormRD= 0.118594718392 Uele= 0.000000000000 .............. SCF= 56 NormRD= 0.000104342073 Uele= 0.000000000000 SCF= 57 NormRD= 0.000101817362 Uele= 0.000000000000 SCF= 58 NormRD= 0.000100202429 Uele= 0.000000000000 SCF= 59 NormRD= 0.000098692164 Uele= 0.000000000000 SCF= 60 NormRD= 0.000097369197 Uele= 0.000000000000 SCF= 61 NormRD= 0.202155851909 Uele= 0.000000000000 SCF= 62 NormRD= 0.202148741598 Uele= 0.000000000000 SCF= 63 NormRD= 0.161115703783 Uele= 0.000000000000 SCF= 64 NormRD= 0.136506530945 Uele= 0.000000000000 SCF= 65 NormRD= 0.124545270146 Uele= 0.000000000000 SCF= 66 NormRD= 0.117496840784 Uele= 0.000000000000 SCF= 67 NormRD= 0.112468622228 Uele= 0.000000000000 SCF= 68 NormRD= 0.108728946765 Uele= 0.000000000000 SCF= 69 NormRD= 0.105739362092 Uele= 0.000000000000 SCF= 70 NormRD= 0.103213808568 Uele= 0.000000000000 SCF= 71 NormRD= 0.202152904954 Uele= 0.000000000000 SCF= 72 NormRD= 0.201071389700 Uele= 0.000000000000 .................. SCF= 80 NormRD= 0.202159357464 Uele= 0.000000000000 SCF= 81 NormRD= 0.201037286037 Uele= 0.000000000000 SCF= 82 NormRD= 0.159656748411 Uele= 0.000000000000 SCF= 83 NormRD= 0.136298069395 Uele= 0.000000000000 SCF= 84 NormRD= 0.124415302436 Uele= 0.000000000000 SCF= 85 NormRD= 0.117403533664 Uele= 0.000000000000 SCF= 86 NormRD= 0.112403016840 Uele= 0.000000000000 SCF= 87 NormRD= 0.108677189245 Uele= 0.000000000000 SCF= 88 NormRD= 0.105695444515 Uele= 0.000000000000 SCF= 89 NormRD= 0.202162504646 Uele= 0.000000000000 ........................................... .......................................... SCF= 107 NormRD= 0.202174041389 Uele= 0.000000000000 SCF= 108 NormRD= 0.201052633361 Uele= 0.000000000000 SCF= 109 NormRD= 0.159536684285 Uele= 0.000000000000 SCF= 110 NormRD= 0.136322881815 Uele= 0.000000000000 SCF= 111 NormRD= 0.124432775338 Uele= 0.000000000000 SCF= 112 NormRD= 0.117418058895 Uele= 0.000000000000 SCF= 113 NormRD= 0.112415473690 Uele= 0.000000000000 SCF= 114 NormRD= 0.108688285794 Uele= 0.000000000000 SCF= 115 NormRD= 0.105705296140 Uele= 0.000000000000 SCF= 116 NormRD= 0.202180663849 Uele= 0.000000000000 SCF= 117 NormRD= 0.201056036164 Uele= 0.000000000000 SCF= 118 NormRD= 0.159611225175 Uele= 0.000000000000 SCF= 119 NormRD= 0.136334566666 Uele= 0.000000000000 SCF= 120 NormRD= 0.124442181099 Uele= 0.000000000000 SCF= 121 NormRD= 0.117426088235 Uele= 0.000000000000 SCF= 122 NormRD= 0.112422368853 Uele= 0.000000000000 SCF= 123 NormRD= 0.108694672949 Uele= 0.000000000000 SCF= 124 NormRD= 0.105711402279 Uele= 0.000000000000 SCF= 125 NormRD= 0.115358898081 Uele= 0.000000000000 SCF= 126 NormRD= 0.112923855128 Uele= 0.000000000000 SCF= 127 NormRD= 0.088670979290 Uele= 0.000000000000 SCF= 128 NormRD= 0.081445933273 Uele= 0.000000000000 SCF= 129 NormRD= 0.076635218321 Uele= 0.000000000000 SCF= 130 NormRD= 0.075155326810 Uele= 0.000000000000 SCF= 131 NormRD= 0.069782130451 Uele= 0.000000000000 SCF= 132 NormRD= 0.071899801073 Uele= 0.000000000000 SCF= 133 NormRD= 0.068238203615 Uele= 0.000000000000 SCF= 134 NormRD= 0.070277594001 Uele= 0.000000000000 SCF= 135 NormRD= 0.069202952255 Uele= 0.000000000000 SCF= 136 NormRD= 0.055925071147 Uele= 0.000000000000 SCF= 137 NormRD= 0.053237494041 Uele= 0.000000000000 SCF= 138 NormRD= 0.052676227696 Uele= 0.000000000000 SCF= 139 NormRD= 0.049264557941 Uele= 0.000000000000 SCF= 140 NormRD= 0.052119902217 Uele= 0.000000000000 SCF= 141 NormRD= 0.050326192847 Uele= 0.000000000000 SCF= 142 NormRD= 0.047080503265 Uele= 0.000000000000 SCF= 143 NormRD= 0.046264348144 Uele= 0.000000000000 SCF= 144 NormRD= 0.033664211537 Uele= 0.000000000000 SCF= 145 NormRD= 0.032207704385 Uele= 0.000000000000 SCF= 146 NormRD= 0.029343555605 Uele= 0.000000000000 SCF= 147 NormRD= 0.032786143667 Uele= 0.000000000000 SCF= 148 NormRD= 0.028394959130 Uele= 0.000000000000 SCF= 149 NormRD= 0.031102215660 Uele= 0.000000000000 SCF= 150 NormRD= 0.027654224514 Uele= 0.000000000000 SCF= 151 NormRD= 0.029577075953 Uele= 0.000000000000 SCF= 152 NormRD= 0.031178305042 Uele= 0.000000000000 SCF= 153 NormRD= 0.030160314924 Uele= 0.000000000000 SCF= 154 NormRD= 0.017196786429 Uele= 0.000000000000 SCF= 155 NormRD= 0.015484752014 Uele= 0.000000000000 SCF= 156 NormRD= 0.014830905096 Uele= 0.000000000000 SCF= 157 NormRD= 0.014457635930 Uele= 0.000000000000 SCF= 158 NormRD= 0.014159588886 Uele= 0.000000000000 SCF= 159 NormRD= 0.013915856445 Uele= 0.000000000000 SCF= 160 NormRD= 0.013711818171 Uele= 0.000000000000 SCF= 161 NormRD= 0.018420466136 Uele= 0.000000000000 SCF= 162 NormRD= 0.018036862587 Uele= 0.000000000000 SCF= 163 NormRD= 0.012347719264 Uele= 0.000000000000 SCF= 164 NormRD= 0.010807010082 Uele= 0.000000000000 SCF= 165 NormRD= 0.010294207029 Uele= 0.000000000000 SCF= 166 NormRD= 0.010124303897 Uele= 0.000000000000 SCF= 167 NormRD= 0.009818129130 Uele= 0.000000000000 SCF= 168 NormRD= 0.009678478660 Uele= 0.000000000000 SCF= 169 NormRD= 0.009463629972 Uele= 0.000000000000 SCF= 170 NormRD= 0.006671167255 Uele= 0.000000000000 SCF= 171 NormRD= 0.006420780104 Uele= 0.000000000000 SCF= 172 NormRD= 0.005761223128 Uele= 0.000000000000 SCF= 173 NormRD= 0.005399465390 Uele= 0.000000000000 SCF= 174 NormRD= 0.005193857201 Uele= 0.000000000000 SCF= 175 NormRD= 0.005016971749 Uele= 0.000000000000 SCF= 176 NormRD= 0.004879109496 Uele= 0.000000000000 SCF= 177 NormRD= 0.004759682344 Uele= 0.000000000000 SCF= 178 NormRD= 0.004657366068 Uele= 0.000000000000 SCF= 179 NormRD= 0.002787212215 Uele= 0.000000000000 SCF= 180 NormRD= 0.002678123911 Uele= 0.000000000000 SCF= 181 NormRD= 0.002262134060 Uele= 0.000000000000 SCF= 182 NormRD= 0.002160822159 Uele= 0.000000000000 SCF= 183 NormRD= 0.002102366334 Uele= 0.000000000000 SCF= 184 NormRD= 0.002055809692 Uele= 0.000000000000 SCF= 185 NormRD= 0.002015947526 Uele= 0.000000000000 SCF= 186 NormRD= 0.001979624947 Uele= 0.000000000000 SCF= 187 NormRD= 0.001946169326 Uele= 0.000000000000 SCF= 188 NormRD= 0.001384068308 Uele= 0.000000000000 SCF= 189 NormRD= 0.001309641763 Uele= 0.000000000000 SCF= 190 NormRD= 0.001104475849 Uele= 0.000000000000 SCF= 191 NormRD= 0.001035819236 Uele= 0.000000000000 SCF= 192 NormRD= 0.001008101041 Uele= 0.000000000000 SCF= 193 NormRD= 0.000987317226 Uele= 0.000000000000 SCF= 194 NormRD= 0.000971805414 Uele= 0.000000000000 SCF= 195 NormRD= 0.000958410352 Uele= 0.000000000000 SCF= 196 NormRD= 0.000946648260 Uele= 0.000000000000 SCF= 197 NormRD= 0.000690036382 Uele= 0.000000000000 SCF= 198 NormRD= 0.000630482599 Uele= 0.000000000000 SCF= 199 NormRD= 0.000522147652 Uele= 0.000000000000 SCF= 200 NormRD= 0.000481208373 Uele= 0.000000000000 SCF= 201 NormRD= 0.000467813548 Uele= 0.000000000000 SCF= 202 NormRD= 0.000456692916 Uele= 0.000000000000 SCF= 203 NormRD= 0.000449383021 Uele= 0.000000000000 SCF= 204 NormRD= 0.000443205827 Uele= 0.000000000000 SCF= 205 NormRD= 0.000438112325 Uele= 0.000000000000 SCF= 206 NormRD= 0.000250426951 Uele= 0.000000000000 SCF= 207 NormRD= 0.000228735023 Uele= 0.000000000000 SCF= 208 NormRD= 0.000168180779 Uele= 0.000000000000 SCF= 209 NormRD= 0.000154199532 Uele= 0.000000000000 SCF= 210 NormRD= 0.000149539155 Uele= 0.000000000000 SCF= 211 NormRD= 0.000146432519 Uele= 0.000000000000 SCF= 212 NormRD= 0.000144457018 Uele= 0.000000000000 SCF= 213 NormRD= 0.000142887708 Uele= 0.000000000000 SCF= 214 NormRD= 0.000141619769 Uele= 0.000000000000 SCF= 215 NormRD= 0.000129828780 Uele= 0.000000000000 SCF= 216 NormRD= 0.000088722250 Uele= 0.000000000000 SCF= 217 NormRD= 0.000078983838 Uele= 0.000000000000 SCF= 218 NormRD= 0.000076838820 Uele= 0.000000000000 SCF= 219 NormRD= 0.000076028869 Uele= 0.000000000000 SCF= 220 NormRD= 0.000075673304 Uele= 0.000000000000 SCF= 221 NormRD= 0.000075508137 Uele= 0.000000000000 SCF= 222 NormRD= 0.000075420375 Uele= 0.000000000000 SCF= 223 NormRD= 0.000075362963 Uele= 0.000000000000 SCF= 224 NormRD= 0.000078054092 Uele= 0.000000000000 SCF= 225 NormRD= 0.000075153989 Uele= 0.000000000000 SCF= 226 NormRD= 0.000059900518 Uele= 0.000000000000 SCF= 227 NormRD= 0.000043455085 Uele= 0.000000000000 SCF= 228 NormRD= 0.000041684247 Uele= 0.000000000000 SCF= 229 NormRD= 0.000041396364 Uele= 0.000000000000 SCF= 230 NormRD= 0.000041480562 Uele= 0.000000000000 SCF= 231 NormRD= 0.000041553062 Uele= 0.000000000000 SCF= 232 NormRD= 0.000041593034 Uele= 0.000000000000 SCF= 233 NormRD= 0.000054532777 Uele= 0.000000000000 SCF= 234 NormRD= 0.000052910380 Uele= 0.000000000000 SCF= 235 NormRD= 0.000048436086 Uele= 0.000000000000 SCF= 236 NormRD= 0.000038707101 Uele= 0.000000000000 SCF= 237 NormRD= 0.000029435986 Uele= 0.000000000000 SCF= 238 NormRD= 0.000027681396 Uele= 0.000000000000 SCF= 239 NormRD= 0.000027542922 Uele= 0.000000000000 SCF= 240 NormRD= 0.000027601911 Uele= 0.000000000000 SCF= 241 NormRD= 0.000027653072 Uele= 0.000000000000 SCF= 242 NormRD= 0.000128572294 Uele= 0.000000000000 SCF= 243 NormRD= 0.000127567116 Uele= 0.000000000000 SCF= 244 NormRD= 0.000111321260 Uele= 0.000000000000 SCF= 245 NormRD= 0.000059777542 Uele= 0.000000000000 SCF= 246 NormRD= 0.000037515485 Uele= 0.000000000000 SCF= 247 NormRD= 0.000030318477 Uele= 0.000000000000 SCF= 248 NormRD= 0.000026691704 Uele= 0.000000000000 SCF= 249 NormRD= 0.000024624895 Uele= 0.000000000000 SCF= 250 NormRD= 0.000023570227 Uele= 0.000000000000 SCF= 251 NormRD= 0.000046434332 Uele= 0.000000000000 SCF= 252 NormRD= 0.000045649013 Uele= 0.000000000000 SCF= 253 NormRD= 0.000044016868 Uele= 0.000000000000 SCF= 254 NormRD= 0.000040882277 Uele= 0.000000000000 SCF= 255 NormRD= 0.000035809128 Uele= 0.000000000000 SCF= 256 NormRD= 0.000030010822 Uele= 0.000000000000 SCF= 257 NormRD= 0.000026232942 Uele= 0.000000000000 SCF= 258 NormRD= 0.000024725207 Uele= 0.000000000000 SCF= 259 NormRD= 0.000024154320 Uele= 0.000000000000 SCF= 260 NormRD= 0.000050166451 Uele= 0.000000000000 SCF= 261 NormRD= 0.000049336933 Uele= 0.000000000000 SCF= 262 NormRD= 0.000047319813 Uele= 0.000000000000 SCF= 263 NormRD= 0.000042832557 Uele= 0.000000000000 SCF= 264 NormRD= 0.000034934961 Uele= 0.000000000000 SCF= 265 NormRD= 0.000027219881 Uele= 0.000000000000 SCF= 266 NormRD= 0.000024420608 Uele= 0.000000000000 SCF= 267 NormRD= 0.000023707332 Uele= 0.000000000000 SCF= 268 NormRD= 0.000023456486 Uele= 0.000000000000 SCF= 269 NormRD= 0.000051993370 Uele= 0.000000000000 SCF= 270 NormRD= 0.000051195446 Uele= 0.000000000000 SCF= 271 NormRD= 0.000049105123 Uele= 0.000000000000 SCF= 272 NormRD= 0.000044091941 Uele= 0.000000000000 SCF= 273 NormRD= 0.000034780796 Uele= 0.000000000000 SCF= 274 NormRD= 0.000026399585 Uele= 0.000000000000 SCF= 275 NormRD= 0.000024176148 Uele= 0.000000000000 SCF= 276 NormRD= 0.000023639194 Uele= 0.000000000000 SCF= 277 NormRD= 0.000023452805 Uele= 0.000000000000 SCF= 278 NormRD= 0.000048613725 Uele= 0.000000000000 SCF= 279 NormRD= 0.000047786246 Uele= 0.000000000000 SCF= 280 NormRD= 0.000045895905 Uele= 0.000000000000 SCF= 281 NormRD= 0.000041923353 Uele= 0.000000000000 SCF= 282 NormRD= 0.000035106404 Uele= 0.000000000000 SCF= 283 NormRD= 0.000027778074 Uele= 0.000000000000 SCF= 284 NormRD= 0.000024239163 Uele= 0.000000000000 SCF= 285 NormRD= 0.000023216437 Uele= 0.000000000000 SCF= 286 NormRD= 0.000022863899 Uele= 0.000000000000 SCF= 287 NormRD= 0.000046831246 Uele= 0.000000000000 SCF= 288 NormRD= 0.000046016253 Uele= 0.000000000000 SCF= 289 NormRD= 0.000044288117 Uele= 0.000000000000 SCF= 290 NormRD= 0.000040897255 Uele= 0.000000000000 SCF= 291 NormRD= 0.000035293433 Uele= 0.000000000000 SCF= 292 NormRD= 0.000028821566 Uele= 0.000000000000 SCF= 293 NormRD= 0.000024703627 Uele= 0.000000000000 SCF= 294 NormRD= 0.000023155960 Uele= 0.000000000000 SCF= 295 NormRD= 0.000022601683 Uele= 0.000000000000 SCF= 296 NormRD= 0.000047071317 Uele= 0.000000000000 SCF= 297 NormRD= 0.000046272171 Uele= 0.000000000000 SCF= 298 NormRD= 0.000044559032 Uele= 0.000000000000 SCF= 299 NormRD= 0.000041157405 Uele= 0.000000000000 SCF= 300 NormRD= 0.000035468317 Uele= 0.000000000000 SCF= 301 NormRD= 0.000028855245 Uele= 0.000000000000 SCF= 302 NormRD= 0.000024696305 Uele= 0.000000000000 SCF= 303 NormRD= 0.000023173459 Uele= 0.000000000000 SCF= 304 NormRD= 0.000022634618 Uele= 0.000000000000 SCF= 305 NormRD= 0.000047828059 Uele= 0.000000000000 SCF= 306 NormRD= 0.000047023448 Uele= 0.000000000000 SCF= 307 NormRD= 0.000045241424 Uele= 0.000000000000 SCF= 308 NormRD= 0.000041590543 Uele= 0.000000000000 SCF= 309 NormRD= 0.000035352303 Uele= 0.000000000000 SCF= 310 NormRD= 0.000028222108 Uele= 0.000000000000 SCF= 311 NormRD= 0.000024159889 Uele= 0.000000000000 SCF= 312 NormRD= 0.000022845454 Uele= 0.000000000000 SCF= 313 NormRD= 0.000022400022 Uele= 0.000000000000 SCF= 314 NormRD= 0.000047308598 Uele= 0.000000000000 SCF= 315 NormRD= 0.000046508190 Uele= 0.000000000000 SCF= 316 NormRD= 0.000044773378 Uele= 0.000000000000 SCF= 317 NormRD= 0.000041288671 Uele= 0.000000000000 SCF= 318 NormRD= 0.000035397399 Uele= 0.000000000000 SCF= 319 NormRD= 0.000028523956 Uele= 0.000000000000 SCF= 320 NormRD= 0.000024277694 Uele= 0.000000000000 SCF= 321 NormRD= 0.000022779178 Uele= 0.000000000000 SCF= 322 NormRD= 0.000022263097 Uele= 0.000000000000 SCF= 323 NormRD= 0.000048137384 Uele= 0.000000000000 SCF= 324 NormRD= 0.000047356406 Uele= 0.000000000000 SCF= 325 NormRD= 0.000045602300 Uele= 0.000000000000 SCF= 326 NormRD= 0.000041951223 Uele= 0.000000000000 SCF= 327 NormRD= 0.000035603176 Uele= 0.000000000000 SCF= 328 NormRD= 0.000028253656 Uele= 0.000000000000 SCF= 329 NormRD= 0.000024108571 Uele= 0.000000000000 SCF= 330 NormRD= 0.000022805002 Uele= 0.000000000000 SCF= 331 NormRD= 0.000022367656 Uele= 0.000000000000 SCF= 332 NormRD= 0.000046996512 Uele= 0.000000000000 SCF= 333 NormRD= 0.000046204325 Uele= 0.000000000000 SCF= 334 NormRD= 0.000044510434 Uele= 0.000000000000 SCF= 335 NormRD= 0.000041151145 Uele= 0.000000000000 SCF= 336 NormRD= 0.000035519293 Uele= 0.000000000000 SCF= 337 NormRD= 0.000028899887 Uele= 0.000000000000 SCF= 338 NormRD= 0.000024643233 Uele= 0.000000000000 SCF= 339 NormRD= 0.000023060475 Uele= 0.000000000000 SCF= 340 NormRD= 0.000022502917 Uele= 0.000000000000 SCF= 341 NormRD= 0.000046393163 Uele= 0.000000000000 SCF= 342 NormRD= 0.000045581329 Uele= 0.000000000000 SCF= 343 NormRD= 0.000043890641 Uele= 0.000000000000 SCF= 344 NormRD= 0.000040625025 Uele= 0.000000000000 SCF= 345 NormRD= 0.000035265073 Uele= 0.000000000000 SCF= 346 NormRD= 0.000028952343 Uele= 0.000000000000 SCF= 347 NormRD= 0.000024657480 Uele= 0.000000000000 SCF= 348 NormRD= 0.000022915644 Uele= 0.000000000000 SCF= 349 NormRD= 0.000022280035 Uele= 0.000000000000 SCF= 350 NormRD= 0.000049620754 Uele= 0.000000000000 SCF= 351 NormRD= 0.000048874656 Uele= 0.000000000000 SCF= 352 NormRD= 0.000047092473 Uele= 0.000000000000 SCF= 353 NormRD= 0.000043151914 Uele= 0.000000000000 SCF= 354 NormRD= 0.000035996527 Uele= 0.000000000000 SCF= 355 NormRD= 0.000028003664 Uele= 0.000000000000 SCF= 356 NormRD= 0.000024325258 Uele= 0.000000000000 SCF= 357 NormRD= 0.000023334277 Uele= 0.000000000000 SCF= 358 NormRD= 0.000022993422 Uele= 0.000000000000 SCF= 359 NormRD= 0.000048295236 Uele= 0.000000000000 SCF= 360 NormRD= 0.000047486145 Uele= 0.000000000000 SCF= 361 NormRD= 0.000045660074 Uele= 0.000000000000 SCF= 362 NormRD= 0.000041856463 Uele= 0.000000000000 SCF= 363 NormRD= 0.000035313997 Uele= 0.000000000000 SCF= 364 NormRD= 0.000028028717 Uele= 0.000000000000 SCF= 365 NormRD= 0.000024208052 Uele= 0.000000000000 SCF= 366 NormRD= 0.000023050691 Uele= 0.000000000000 SCF= 367 NormRD= 0.000022656420 Uele= 0.000000000000 SCF= 368 NormRD= 0.000047332344 Uele= 0.000000000000 SCF= 369 NormRD= 0.000046526973 Uele= 0.000000000000 SCF= 370 NormRD= 0.000044780862 Uele= 0.000000000000 SCF= 371 NormRD= 0.000041276599 Uele= 0.000000000000 SCF= 372 NormRD= 0.000035375130 Uele= 0.000000000000 SCF= 373 NormRD= 0.000028558957 Uele= 0.000000000000 SCF= 374 NormRD= 0.000024414017 Uele= 0.000000000000 SCF= 375 NormRD= 0.000022959286 Uele= 0.000000000000 SCF= 376 NormRD= 0.000022453550 Uele= 0.000000000000 SCF= 377 NormRD= 0.000047091847 Uele= 0.000000000000 SCF= 378 NormRD= 0.000046298873 Uele= 0.000000000000 SCF= 379 NormRD= 0.000044596773 Uele= 0.000000000000 SCF= 380 NormRD= 0.000041210092 Uele= 0.000000000000 SCF= 381 NormRD= 0.000035525378 Uele= 0.000000000000 SCF= 382 NormRD= 0.000028875966 Uele= 0.000000000000 SCF= 383 NormRD= 0.000024662416 Uele= 0.000000000000 SCF= 384 NormRD= 0.000023115415 Uele= 0.000000000000 SCF= 385 NormRD= 0.000022569308 Uele= 0.000000000000 SCF= 386 NormRD= 0.000047276316 Uele= 0.000000000000 SCF= 387 NormRD= 0.000046469189 Uele= 0.000000000000 SCF= 388 NormRD= 0.000044722788 Uele= 0.000000000000 SCF= 389 NormRD= 0.000041223050 Uele= 0.000000000000 SCF= 390 NormRD= 0.000035327178 Uele= 0.000000000000 SCF= 391 NormRD= 0.000028481613 Uele= 0.000000000000 SCF= 392 NormRD= 0.000024266365 Uele= 0.000000000000 SCF= 393 NormRD= 0.000022773785 Uele= 0.000000000000 SCF= 394 NormRD= 0.000022257332 Uele= 0.000000000000 SCF= 395 NormRD= 0.000049205666 Uele= 0.000000000000 SCF= 396 NormRD= 0.000048448402 Uele= 0.000000000000 SCF= 397 NormRD= 0.000046669532 Uele= 0.000000000000 SCF= 398 NormRD= 0.000042798499 Uele= 0.000000000000 SCF= 399 NormRD= 0.000035838236 Uele= 0.000000000000 SCF= 400 NormRD= 0.000027936345 Uele= 0.000000000000 SCF= 401 NormRD= 0.000024066141 Uele= 0.000000000000 SCF= 402 NormRD= 0.000023006213 Uele= 0.000000000000 SCF= 403 NormRD= 0.000022651906 Uele= 0.000000000000 SCF= 404 NormRD= 0.000047390317 Uele= 0.000000000000 SCF= 405 NormRD= 0.000046582144 Uele= 0.000000000000 SCF= 406 NormRD= 0.000044825318 Uele= 0.000000000000 SCF= 407 NormRD= 0.000041290282 Uele= 0.000000000000 SCF= 408 NormRD= 0.000035324641 Uele= 0.000000000000 SCF= 409 NormRD= 0.000028438018 Uele= 0.000000000000 SCF= 410 NormRD= 0.000024280855 Uele= 0.000000000000 SCF= 411 NormRD= 0.000022840608 Uele= 0.000000000000 The calculations stuck in a loop from SCF = 61 to SCF = 117 and SCF = 250 to SCF = 411. How can one avoid this situation? Any help would be appreciated. Thanking you Vikash Re: NEGF convergence making loop ( No.2 ) Date: 2020/02/07 01:02 Name: T. Ozaki Hi, One way to escape the stuck is to restart the calculation with restart files. You can set scf.maxIter to a smaller number like 100, and restart again with the restart files generated by the previous trial. This can be repeated by several times until the SCF is achieved. As well as scf.maxIter, you may need to tune NEGF.SCF.Iter.Band for the second trial and from then onward. Also, the convergence at SCF=411: SCF= 411 NormRD= 0.000022840608 Uele= 0.000000000000 may be sufficient for calculations of transmission and current. You can check how the transmission and current are affected by the SCF convergence for other cases where the SCF can be easily obtained. Once you confirm it, you can safely increase scf.criterion. Regards, TO

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