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optimization problem for amorphous SiO2 Date: 2022/02/08 01:47 Name: greenishfu Dear Prof. Dr. Ozaki, I tried to perform relaxation of large thin film amorphous SiO2 cell. I tried different MD methods, but all of them do not get converge optimization result. My input file is shown in below. Could your give me some suggestion? Thank you very much. HR Species.Number 2 <Definition.of.Atomic.Species Si Si7.0-s2p2 Si_PBE13 O O5.0-s2p2 O_PBE13 Definition.of.Atomic.Species> # # Atoms2 # Atoms.Number 224 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 O 1.095184565 3.151216269 5.057026386 3 3 2 O -0.796587825 3.668400288 3.288424253 3 3 3 O 3.575221777 1.144334793 3.79722333 3 3 4 O 1.683449388 0.627150416 5.56561327 3 3 5 O 1.095184565 3.151216269 10.3626194 3 3 6 O -0.796587825 3.668400288 8.594017029 3 3 7 O -0.298596501 1.771485209 6.825627804 3 3 8 O 2.18144083 2.524065733 7.334214687 3 3 9 O 3.575221777 1.144334793 9.102604866 3 3 10 O 1.683449388 0.627150416 10.87120628 3 3 11 O 6.055259228 3.151216269 5.057026386 3 3 12 O 4.163486958 3.668400288 3.288424253 3 3 13 O 8.535297394 1.144334793 3.79722333 3 3 14 O 6.643524647 0.627150416 5.56561327 3 3 15 O 6.055259228 3.151216269 10.3626194 3 3 16 O 4.163486958 3.668400288 8.594017029 3 3 17 O 4.661478519 1.771485209 6.825627804 3 3 18 O 7.141516209 2.524065733 7.334214687 3 3 19 O 8.535297394 1.144334793 9.102604866 3 3 20 O 6.643524647 0.627150416 10.87120628 3 3 21 O 11.01533508 3.151216269 5.057026386 3 3 22 O 9.123561859 3.668400288 3.288424253 3 3 23 O 13.49537277 1.144334793 3.79722333 3 3 24 O 11.60359955 0.627150416 5.56561327 3 3 25 O 11.01533508 3.151216269 10.3626194 3 3 26 O 9.123561859 3.668400288 8.594017029 3 3 27 O 9.621553421 1.771485209 6.825627804 3 3 28 O 12.10159016 2.524065733 7.334214687 3 3 29 O 13.49537277 1.144334793 9.102604866 3 3 30 O 11.60359955 0.627150416 10.87120628 3 3 31 O 15.97541046 3.151216269 5.057026386 3 3 32 O 14.08363724 3.668400288 3.288424253 3 3 33 O 18.45544624 1.144334793 3.79722333 3 3 34 O 16.56367493 0.627150416 5.56561327 3 3 35 O 15.97541046 3.151216269 10.3626194 3 3 36 O 14.08363724 3.668400288 8.594017029 3 3 37 O 14.58162785 1.771485209 6.825627804 3 3 38 O 17.06166458 2.524065733 7.334214687 3 3 39 O 18.45544624 1.144334793 9.102604866 3 3 40 O 16.56367493 0.627150416 10.87120628 3 3 41 O -1.384853125 7.446766853 5.057026386 3 3 42 O -3.276625633 7.963951111 3.288424253 3 3 43 O 1.095184326 5.439885616 3.79722333 3 3 44 O -0.796588182 4.922701359 5.56561327 3 3 45 O -1.384853125 7.446766853 10.3626194 3 3 46 O -3.276625633 7.963951111 8.594017029 3 3 47 O -2.778634071 6.067036152 6.825627804 3 3 48 O -0.298596382 6.819616318 7.334214687 3 3 49 O 1.095184326 5.439885616 9.102604866 3 3 50 O -0.796588182 4.922701359 10.87120628 3 3 51 O 3.575221539 7.446766853 5.057026386 3 3 52 O 1.683449268 7.963951111 3.288424253 3 3 53 O 6.055259705 5.439885616 3.79722333 3 3 54 O 4.163486958 4.922701359 5.56561327 3 3 55 O 3.575221539 7.446766853 10.3626194 3 3 56 O 1.683449268 7.963951111 8.594017029 3 3 57 O 2.181441069 6.067036152 6.825627804 3 3 58 O 4.661478996 6.819616318 7.334214687 3 3 59 O 6.055259705 5.439885616 9.102604866 3 3 60 O 4.163486958 4.922701359 10.87120628 3 3 61 O 8.535297394 7.446766853 5.057026386 3 3 62 O 6.643524647 7.963951111 3.288424253 3 3 63 O 11.01533508 5.439885616 3.79722333 3 3 64 O 9.123561859 4.922701359 5.56561327 3 3 65 O 8.535297394 7.446766853 10.3626194 3 3 66 O 6.643524647 7.963951111 8.594017029 3 3 67 O 7.141515732 6.067036152 6.825627804 3 3 68 O 9.621552467 6.819616318 7.334214687 3 3 69 O 11.01533508 5.439885616 9.102604866 3 3 70 O 9.123561859 4.922701359 10.87120628 3 3 71 O 13.49537277 7.446766853 5.057026386 3 3 72 O 11.60359955 7.963951111 3.288424253 3 3 73 O 15.97540951 5.439885616 3.79722333 3 3 74 O 14.08363724 4.922701359 5.56561327 3 3 75 O 13.49537277 7.446766853 10.3626194 3 3 76 O 11.60359955 7.963951111 8.594017029 3 3 77 O 12.10159016 6.067036152 6.825627804 3 3 78 O 14.58162689 6.819616318 7.334214687 3 3 79 O 15.97540951 5.439885616 9.102604866 3 3 80 O 14.08363724 4.922701359 10.87120628 3 3 81 O -3.86488986 11.7423172 5.057026386 3 3 82 O -5.756663322 12.25950241 3.288424253 3 3 83 O -1.384853363 9.73543644 3.79722333 3 3 84 O -3.276625395 9.218251228 5.56561327 3 3 85 O -3.86488986 11.7423172 10.3626194 3 3 86 O -5.756663322 12.25950241 8.594017029 3 3 87 O -5.258671761 10.36258698 6.825627804 3 3 88 O -2.778634071 11.11516762 7.334214687 3 3 89 O -1.384853363 9.73543644 9.102604866 3 3 90 O -3.276625395 9.218251228 10.87120628 3 3 91 O 1.095184803 11.7423172 5.057026386 3 3 92 O -0.796588421 12.25950241 3.288424253 3 3 93 O 3.575222015 9.73543644 3.79722333 3 3 94 O 1.683449745 9.218251228 5.56561327 3 3 95 O 1.095184803 11.7423172 10.3626194 3 3 96 O -0.796588421 12.25950241 8.594017029 3 3 97 O -0.298596382 10.36258698 6.825627804 3 3 98 O 2.181441307 11.11516762 7.334214687 3 3 99 O 3.575222015 9.73543644 9.102604866 3 3 100 O 1.683449745 9.218251228 10.87120628 3 3 101 O 6.055260181 11.7423172 5.057026386 3 3 102 O 4.163486958 12.25950241 3.288424253 3 3 103 O 8.535297394 9.73543644 3.79722333 3 3 104 O 6.643524647 9.218251228 5.56561327 3 3 105 O 6.055260181 11.7423172 10.3626194 3 3 106 O 4.163486958 12.25950241 8.594017029 3 3 107 O 4.661478043 10.36258698 6.825627804 3 3 108 O 7.141514778 11.11516762 7.334214687 3 3 109 O 8.535297394 9.73543644 9.102604866 3 3 110 O 6.643524647 9.218251228 10.87120628 3 3 111 O 11.01533508 11.7423172 5.057026386 3 3 112 O 9.123561859 12.25950241 3.288424253 3 3 113 O 13.49537182 9.73543644 3.79722333 3 3 114 O 11.60359955 9.218251228 5.56561327 3 3 115 O 11.01533508 11.7423172 10.3626194 3 3 116 O 9.123561859 12.25950241 8.594017029 3 3 117 O 9.621552467 10.36258698 6.825627804 3 3 118 O 12.1015892 11.11516762 7.334214687 3 3 119 O 13.49537182 9.73543644 9.102604866 3 3 120 O 11.60359955 9.218251228 10.87120628 3 3 121 O -6.344926834 16.0378685 5.057026386 3 3 122 O -8.236700058 16.55505371 3.288424253 3 3 123 O -3.864891052 14.03098774 3.79722333 3 3 124 O -5.756662369 13.51380253 5.56561327 3 3 125 O -6.344926834 16.0378685 10.3626194 3 3 126 O -8.236700058 16.55505371 8.594017029 3 3 127 O -7.73870945 14.65813732 6.825627804 3 3 128 O -5.258671761 15.41071796 7.334214687 3 3 129 O -3.864891052 14.03098774 9.102604866 3 3 130 O -5.756662369 13.51380253 10.87120628 3 3 131 O -1.384852409 16.0378685 5.057026386 3 3 132 O -3.276625633 16.55505371 3.288424253 3 3 133 O 1.095184326 14.03098774 3.79722333 3 3 134 O -0.796587467 13.51380253 5.56561327 3 3 135 O -1.384852409 16.0378685 10.3626194 3 3 136 O -3.276625633 16.55505371 8.594017029 3 3 137 O -2.778634071 14.65813732 6.825627804 3 3 138 O -0.298596382 15.41071796 7.334214687 3 3 139 O 1.095184326 14.03098774 9.102604866 3 3 140 O -0.796587467 13.51380253 10.87120628 3 3 141 O 3.575222969 16.0378685 5.057026386 3 3 142 O 1.683449745 16.55505371 3.288424253 3 3 143 O 6.055259705 14.03098774 3.79722333 3 3 144 O 4.163487434 13.51380253 5.56561327 3 3 145 O 3.575222969 16.0378685 10.3626194 3 3 146 O 1.683449745 16.55505371 8.594017029 3 3 147 O 2.181440353 14.65813732 6.825627804 3 3 148 O 4.661477089 15.41071796 7.334214687 3 3 149 O 6.055259705 14.03098774 9.102604866 3 3 150 O 4.163487434 13.51380253 10.87120628 3 3 151 O 8.535298347 16.0378685 5.057026386 3 3 152 O 6.643525124 16.55505371 3.288424253 3 3 153 O 11.01533413 14.03098774 3.79722333 3 3 154 O 9.123562813 13.51380253 5.56561327 3 3 155 O 8.535298347 16.0378685 10.3626194 3 3 156 O 6.643525124 16.55505371 8.594017029 3 3 157 O 7.141514778 14.65813732 6.825627804 3 3 158 O 9.621551514 15.41071796 7.334214687 3 3 159 O 11.01533413 14.03098774 9.102604866 3 3 160 O 9.123562813 13.51380253 10.87120628 3 3 161 Si 2.632212639 0 4.4271245 2 2 162 Si 2.632212639 0 9.732718468 2 2 163 Si -1.316106319 2.27956295 7.964116573 2 2 164 Si 1.164030313 2.015816212 6.195514679 2 2 165 Si 7.592287064 0 4.4271245 2 2 166 Si 7.592287064 0 9.732718468 2 2 167 Si 3.643968582 2.27956295 7.964116573 2 2 168 Si 6.124105453 2.015816212 6.195514679 2 2 169 Si 12.55236244 0 4.4271245 2 2 170 Si 12.55236244 0 9.732718468 2 2 171 Si 8.604043961 2.27956295 7.964116573 2 2 172 Si 11.08418083 2.015816212 6.195514679 2 2 173 Si 17.51243782 0 4.4271245 2 2 174 Si 17.51243782 0 9.732718468 2 2 175 Si 13.56411743 2.27956295 7.964116573 2 2 176 Si 16.04425621 2.015816212 6.195514679 2 2 177 Si 0.152175188 4.295550823 4.4271245 2 2 178 Si 0.152175188 4.295550823 9.732718468 2 2 179 Si -3.796143532 6.575113297 7.964116573 2 2 180 Si -1.316007137 6.311367035 6.195514679 2 2 181 Si 5.112249374 4.295550823 4.4271245 2 2 182 Si 5.112249374 4.295550823 9.732718468 2 2 183 Si 1.16393137 6.575113297 7.964116573 2 2 184 Si 3.644068241 6.311367035 6.195514679 2 2 185 Si 10.07232475 4.295550823 4.4271245 2 2 186 Si 10.07232475 4.295550823 9.732718468 2 2 187 Si 6.124006271 6.575113297 7.964116573 2 2 188 Si 8.604143143 6.311367035 6.195514679 2 2 189 Si 15.03240013 4.295550823 4.4271245 2 2 190 Si 15.03240013 4.295550823 9.732718468 2 2 191 Si 11.0840807 6.575113297 7.964116573 2 2 192 Si 13.56421852 6.311367035 6.195514679 2 2 193 Si -2.327862263 8.591101646 4.4271245 2 2 194 Si -2.327862263 8.591101646 9.732718468 2 2 195 Si -6.276181221 10.8706646 7.964116573 2 2 196 Si -3.796144009 10.60709 6.195514679 2 2 197 Si 2.632212162 8.591101646 4.4271245 2 2 198 Si 2.632212162 8.591101646 9.732718468 2 2 199 Si -1.316106319 10.8706646 7.964116573 2 2 200 Si 1.16393137 10.60709 6.195514679 2 2 201 Si 7.59228754 8.591101646 4.4271245 2 2 202 Si 7.59228754 8.591101646 9.732718468 2 2 203 Si 3.643968582 10.8706646 7.964116573 2 2 204 Si 6.124006271 10.60709 6.195514679 2 2 205 Si 12.55236244 8.591101646 4.4271245 2 2 206 Si 12.55236244 8.591101646 9.732718468 2 2 207 Si 8.604043007 10.8706646 7.964116573 2 2 208 Si 11.08408165 10.60709 6.195514679 2 2 209 Si -4.807899475 12.88665199 4.4271245 2 2 210 Si -4.807899475 12.88665199 9.732718468 2 2 211 Si -8.75621891 15.16621494 7.964116573 2 2 212 Si -6.276082516 14.90246868 6.195514679 2 2 213 Si 0.15217495 12.88665199 4.4271245 2 2 214 Si 0.15217495 12.88665199 9.732718468 2 2 215 Si -3.796144009 15.16621494 7.964116573 2 2 216 Si -1.316007137 14.90246868 6.195514679 2 2 217 Si 5.112250328 12.88665199 4.4271245 2 2 218 Si 5.112250328 12.88665199 9.732718468 2 2 219 Si 1.163930893 15.16621494 7.964116573 2 2 220 Si 3.644067764 14.90246868 6.195514679 2 2 221 Si 10.07232571 12.88665199 4.4271245 2 2 222 Si 10.07232571 12.88665199 9.732718468 2 2 223 Si 6.124005318 15.16621494 7.964116573 2 2 224 Si 8.604143143 14.90246868 6.195514679 2 2 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit ANG <Atoms.UnitVectors 19.84029961 0 0 -9.920149803 17.18220348 0 0 0 21.20879936 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.SpinOrbit.Coupling off # On|Off, default=off scf.ElectronicTemperature 700.0 # default=300 (K) scf.energycutoff 250.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band #scf.Ngrid 40 40 75 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 0.10 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.300 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 9 # default=6 scf.criterion 1.0e-7 # default=1.0e-6 (Hartree) # # 1D FFT # 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry) # # SCF Order-N # orderN.HoppingRanges 4.0 # default=5.0 (Ang) orderN.NumHoppings 1 # default=2 orderN.KrylovH.order 400 # # MD or Geometry Optimization # MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.maxIter 500 # default=1 MD.TimeStep 0.1 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) MD.Opt.DIIS.History 15 # default=4 MD.Opt.StartDIIS 20 #default=5

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