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wangdading鐵桿木蟲 (著名寫手)
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[求助]
Siesta 優(yōu)化石英表面不收斂 求幫助
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我現(xiàn)在在計(jì)算石英表面的優(yōu)化。把不飽和鍵用H終止，然后固定最下面兩層原子。但是發(fā)現(xiàn)100步了還不收斂，然后我現(xiàn)在也不大清楚是初始結(jié)構(gòu)的問題還是我的fdf參數(shù)設(shè)置問題。還有就是現(xiàn)在不知道目前的不收斂是不是我設(shè)置的步數(shù)太少的原因呢。怎么看out文件能知道有沒有必要增加步數(shù)來(lái)確保收斂呢。是看力呢還是能量呢？ 下面是我的fdf文件。 SystemName quartz-010 SystemLabel quartz-010 # General parameters #UseSaveData yes # SCF parameters Meshcutoff 150. Ry MaxSCFIterations 200 #ElectronicTemperature 300.0 K # increases this for difficult cases #OccupationFunction FD # changing to MP may be helpful for difficult cases #OccupationMPOrder 4 # effective only for OccupationFunction=MP DM.NumberPulay 6 DM.MixingWeight 0.10 # reduce this number for difficcult cases, but not too small # relaxation paramters MD.NumCGsteps 100 # the number of steps for structural optimization MD.TypeOfRun cg # Density Functional XC.functional LDA XC.authors CA # Basis set parameters PAO.BasisType split PAO.BasisSize DZP PAO.EnergyShift 50 meV # Output options #SaveElectrostaticPotential yes # needed for workfunction #SaveDeltaRho yes # total density minus overlapped atomic density WriteCoorXmol yes # write molecular structure in the SystemLabel.xyz # SIESTA fdf file generated by f_Write_Struct_siesta @ siesta.py # structural information NumberOfAtoms 200 NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 8 O 2 1 H 3 14 Si %endblock ChemicalSpeciesLabel #Lattice,coordinates,k-sampling LatticeConstant 27.011587 Ang %block LatticeVectors 1.000000 0.000000 0.000000 -0.000000 0.181785 0.000000 -0.000000 -0.000000 1.716775 %endblock LatticeVectors %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 13 0.0 %endblock kgrid_Monkhorst_Pack AtomicCoordinatesFormat ScaledCartesian %block AtomicCoordinatesAndAtomicSpecies 0.176700 0.061716 0.000000 1 # O 1 0.376700 0.061716 0.000000 1 # O 2 0.576700 0.061716 0.000000 1 # O 3 0.776700 0.061716 0.000000 1 # O 4 0.976700 0.061716 0.000000 1 # O 5 0.510030 0.130452 0.017992 1 # O 6 0.310030 0.130452 0.017992 1 # O 7 0.710030 0.130452 0.017992 1 # O 8 0.110030 0.130452 0.017992 1 # O 9 0.910030 0.130452 0.017992 1 # O 10 0.146160 0.126671 0.037203 2 # H 11 0.346160 0.126671 0.037203 2 # H 12 0.546160 0.126671 0.037203 2 # H 13 0.746160 0.126671 0.037203 2 # H 14 0.946160 0.126671 0.037203 2 # H 15 0.423300 0.171401 0.041632 1 # O 16 0.023300 0.171401 0.041632 1 # O 17 0.823300 0.171401 0.041632 1 # O 18 0.223300 0.171401 0.041632 1 # O 19 0.623300 0.171401 0.041632 1 # O 20 0.600000 0.043699 0.052053 3 # Si 21 0.200000 0.043699 0.052053 3 # Si 22 -0.000000 0.043699 0.052053 3 # Si 23 0.400000 0.043699 0.052053 3 # Si 24 0.800000 0.043699 0.052053 3 # Si 25 0.266670 0.134591 0.058096 3 # Si 26 0.466670 0.134591 0.058096 3 # Si 27 0.066670 0.134591 0.058096 3 # Si 28 0.666670 0.134591 0.058096 3 # Si 29 0.866670 0.134591 0.058096 3 # Si 30 0.443370 0.080509 0.068517 1 # O 31 0.843370 0.080509 0.068517 1 # O 32 0.243370 0.080509 0.068517 1 # O 33 0.043370 0.080509 0.068517 1 # O 34 0.643370 0.080509 0.068517 1 # O 35 0.556630 0.039560 0.092156 1 # O 36 0.756630 0.039560 0.092156 1 # O 37 0.156630 0.039560 0.092156 1 # O 38 0.356630 0.039560 0.092156 1 # O 39 0.956630 0.039560 0.092156 1 # O 40 0.689970 0.152608 0.110148 1 # O 41 0.089970 0.152608 0.110148 1 # O 42 0.489970 0.152608 0.110148 1 # O 43 0.289970 0.152608 0.110148 1 # O 44 0.889970 0.152608 0.110148 1 # O 45 0.133330 0.003494 0.133788 3 # Si 46 0.333330 0.003494 0.133788 3 # Si 47 0.733330 0.003494 0.133788 3 # Si 48 0.933330 0.003494 0.133788 3 # Si 49 0.533330 0.003494 0.133788 3 # Si 50 0.176700 0.152608 0.157428 1 # O 51 0.576700 0.152608 0.157428 1 # O 52 0.776700 0.152608 0.157428 1 # O 53 0.376700 0.152608 0.157428 1 # O 54 0.976700 0.152608 0.157428 1 # O 55 0.510030 0.039560 0.175420 1 # O 56 0.910030 0.039560 0.175420 1 # O 57 0.110030 0.039560 0.175420 1 # O 58 0.710030 0.039560 0.175420 1 # O 59 0.310030 0.039560 0.175420 1 # O 60 0.623300 0.080509 0.199060 1 # O 61 0.423300 0.080509 0.199060 1 # O 62 0.223300 0.080509 0.199060 1 # O 63 0.023300 0.080509 0.199060 1 # O 64 0.823300 0.080509 0.199060 1 # O 65 0.400000 0.134591 0.209481 3 # Si 66 0.600000 0.134591 0.209481 3 # Si 67 0.800000 0.134591 0.209481 3 # Si 68 -0.000000 0.134591 0.209481 3 # Si 69 0.200000 0.134591 0.209481 3 # Si 70 0.466670 0.043699 0.215524 3 # Si 71 0.266670 0.043699 0.215524 3 # Si 72 0.666670 0.043699 0.215524 3 # Si 73 0.066670 0.043699 0.215524 3 # Si 74 0.866670 0.043699 0.215524 3 # Si 75 0.443370 0.171401 0.225945 1 # O 76 0.043370 0.171401 0.225945 1 # O 77 0.843370 0.171401 0.225945 1 # O 78 0.243370 0.171401 0.225945 1 # O 79 0.643370 0.171401 0.225945 1 # O 80 0.156630 0.130452 0.249585 1 # O 81 0.556630 0.130452 0.249585 1 # O 82 0.956630 0.130452 0.249585 1 # O 83 0.756630 0.130452 0.249585 1 # O 84 0.356630 0.130452 0.249585 1 # O 85 0.489970 0.061716 0.267577 1 # O 86 0.089970 0.061716 0.267577 1 # O 87 0.689970 0.061716 0.267577 1 # O 88 0.889970 0.061716 0.267577 1 # O 89 0.289970 0.061716 0.267577 1 # O 90 0.733330 0.094386 0.291217 3 # Si 91 0.533330 0.094386 0.291217 3 # Si 92 0.933330 0.094386 0.291217 3 # Si 93 0.333330 0.094386 0.291217 3 # Si 94 0.133330 0.094386 0.291217 3 # Si 95 0.576700 0.061716 0.314857 1 # O 96 0.776700 0.061716 0.314857 1 # O 97 0.176700 0.061716 0.314857 1 # O 98 0.376700 0.061716 0.314857 1 # O 99 0.976700 0.061716 0.314857 1 # O 100 0.110030 0.130452 0.332848 1 # O 101 0.510030 0.130452 0.332848 1 # O 102 0.310030 0.130452 0.332848 1 # O 103 0.910030 0.130452 0.332848 1 # O 104 0.710030 0.130452 0.332848 1 # O 105 0.623300 0.171401 0.356488 1 # O 106 0.823300 0.171401 0.356488 1 # O 107 0.423300 0.171401 0.356488 1 # O 108 0.023300 0.171401 0.356488 1 # O 109 0.223300 0.171401 0.356488 1 # O 110 0.800000 0.043699 0.366909 3 # Si 111 -0.000000 0.043699 0.366909 3 # Si 112 0.400000 0.043699 0.366909 3 # Si 113 0.600000 0.043699 0.366909 3 # Si 114 0.200000 0.043699 0.366909 3 # Si 115 0.066670 0.134591 0.372952 3 # Si 116 0.666670 0.134591 0.372952 3 # Si 117 0.266670 0.134591 0.372952 3 # Si 118 0.466670 0.134591 0.372952 3 # Si 119 0.866670 0.134591 0.372952 3 # Si 120 0.443370 0.080509 0.383373 1 # O 121 0.243370 0.080509 0.383373 1 # O 122 0.043370 0.080509 0.383373 1 # O 123 0.843370 0.080509 0.383373 1 # O 124 0.643370 0.080509 0.383373 1 # O 125 0.956630 0.039560 0.407013 1 # O 126 0.156630 0.039560 0.407013 1 # O 127 0.356630 0.039560 0.407013 1 # O 128 0.556630 0.039560 0.407013 1 # O 129 0.756630 0.039560 0.407013 1 # O 130 0.689970 0.152608 0.425005 1 # O 131 0.089970 0.152608 0.425005 1 # O 132 0.889970 0.152608 0.425005 1 # O 133 0.489970 0.152608 0.425005 1 # O 134 0.289970 0.152608 0.425005 1 # O 135 0.133330 0.003494 0.448645 3 # Si 136 0.933330 0.003494 0.448645 3 # Si 137 0.333330 0.003494 0.448645 3 # Si 138 0.733330 0.003494 0.448645 3 # Si 139 0.533330 0.003494 0.448645 3 # Si 140 0.776700 0.152608 0.472285 1 # O 141 0.376700 0.152608 0.472285 1 # O 142 0.176700 0.152608 0.472285 1 # O 143 0.576700 0.152608 0.472285 1 # O 144 0.976700 0.152608 0.472285 1 # O 145 0.910030 0.039560 0.490277 1 # O 146 0.310030 0.039560 0.490277 1 # O 147 0.510030 0.039560 0.490277 1 # O 148 0.110030 0.039560 0.490277 1 # O 149 0.710030 0.039560 0.490277 1 # O 150 0.023300 0.080509 0.513917 1 # O 151 0.623300 0.080509 0.513917 1 # O 152 0.423300 0.080509 0.513917 1 # O 153 0.823300 0.080509 0.513917 1 # O 154 0.223300 0.080509 0.513917 1 # O 155 0.600000 0.134591 0.524338 3 # Si 156 -0.000000 0.134591 0.524338 3 # Si 157 0.200000 0.134591 0.524338 3 # Si 158 0.800000 0.134591 0.524338 3 # Si 159 0.400000 0.134591 0.524338 3 # Si 160 0.666670 0.043699 0.530381 3 # Si 161 0.066670 0.043699 0.530381 3 # Si 162 0.466670 0.043699 0.530381 3 # Si 163 0.266670 0.043699 0.530381 3 # Si 164 0.866670 0.043699 0.530381 3 # Si 165 0.443370 0.171401 0.540801 1 # O 166 0.043370 0.171401 0.540801 1 # O 167 0.243370 0.171401 0.540801 1 # O 168 0.643370 0.171401 0.540801 1 # O 169 0.843370 0.171401 0.540801 1 # O 170 0.556630 0.130452 0.564459 1 # O 171 0.756630 0.130452 0.564459 1 # O 172 0.356630 0.130452 0.564459 1 # O 173 0.956630 0.130452 0.564459 1 # O 174 0.156630 0.130452 0.564459 1 # O 175 0.489970 0.061716 0.582433 1 # O 176 0.889970 0.061716 0.582433 1 # O 177 0.089970 0.061716 0.582433 1 # O 178 0.689970 0.061716 0.582433 1 # O 179 0.289970 0.061716 0.582433 1 # O 180 0.933330 0.094386 0.606073 3 # Si 181 0.733330 0.094386 0.606073 3 # Si 182 0.533330 0.094386 0.606073 3 # Si 183 0.333330 0.094386 0.606073 3 # Si 184 0.133330 0.094386 0.606073 3 # Si 185 0.574000 0.059894 0.626262 2 # H 186 0.374000 0.059894 0.626262 2 # H 187 0.774000 0.059894 0.626262 2 # H 188 0.174000 0.059894 0.626262 2 # H 189 0.974000 0.059894 0.626262 2 # H 190 0.712270 0.125817 0.648735 2 # H 191 0.512270 0.125817 0.648735 2 # H 192 0.112270 0.125817 0.648735 2 # H 193 0.912270 0.125817 0.648735 2 # H 194 0.312270 0.125817 0.648735 2 # H 195 0.576490 0.030318 1.690268 2 # H 196 0.976490 0.030318 1.690268 2 # H 197 0.776490 0.030318 1.690268 2 # H 198 0.376490 0.030318 1.690268 2 # H 199 0.176490 0.030318 1.690268 2 # H 200 %endblock AtomicCoordinatesAndAtomicSpecies %block GeometryConstraints position from 1 to 50 position from 196 to 200 %endblock GeometryConstraints |
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