forked from lijiext/lammps
130 lines
5.0 KiB
Plaintext
130 lines
5.0 KiB
Plaintext
Geometry = GenFormat {
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64 S
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C
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1 1 7.099007 7.117657 7.119139
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2 1 0.858709 0.867233 0.882294
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3 1 1.772527 1.811776 7.120239
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4 1 2.702145 2.681271 0.901362
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5 1 0.017539 1.794455 1.788454
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6 1 0.885593 2.694118 2.707994
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7 1 1.795055 7.120787 1.777896
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8 1 2.642849 0.868278 2.670699
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9 1 0.016060 0.017156 3.568644
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10 1 0.891891 0.896406 4.439286
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11 1 1.766086 1.764402 3.550134
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12 1 2.677349 2.648926 4.427174
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13 1 0.010133 1.771283 5.342173
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14 1 0.858153 2.653565 6.241596
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15 1 1.804087 0.020636 5.353268
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16 1 2.689680 0.907188 6.224575
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17 1 0.017845 3.577563 7.113016
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18 1 0.910027 4.459286 0.910286
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19 1 1.766394 5.376046 0.015526
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20 1 2.683727 6.220728 0.898553
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21 1 0.003357 5.363423 1.774139
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22 1 0.856735 6.238324 2.660213
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23 1 1.761079 3.549776 1.797054
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24 1 2.667227 4.463441 2.646074
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25 1 7.132499 3.551558 3.599764
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26 1 0.920387 4.482191 4.479257
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27 1 1.772194 5.337132 3.555569
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28 1 2.675010 6.251629 4.483124
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29 1 0.005702 5.371095 5.351147
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30 1 0.880807 6.249819 6.264231
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31 1 1.793177 3.592396 5.369939
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32 1 2.653179 4.463595 6.274044
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33 1 3.557243 7.118913 0.026006
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34 1 4.458971 0.889331 0.904950
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35 1 5.367903 1.759757 7.104941
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36 1 6.271565 2.658454 0.890168
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37 1 3.591915 1.768681 1.793880
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38 1 4.435612 2.662184 2.676722
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39 1 5.371040 0.000196 1.783464
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40 1 6.226453 0.886640 2.653384
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41 1 3.583339 0.005449 3.600177
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42 1 4.453692 0.909417 4.459713
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43 1 5.314554 1.805409 3.584215
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44 1 6.210181 2.642660 4.486206
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45 1 3.545704 1.802745 5.365369
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46 1 4.476660 2.701226 6.220451
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47 1 5.332820 0.029557 5.347965
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48 1 6.215725 0.915081 6.230289
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49 1 3.536446 3.551469 7.106600
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50 1 4.451181 4.426439 0.900180
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51 1 5.368735 5.377996 7.109524
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52 1 6.230666 6.220985 0.862175
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53 1 3.596626 5.372822 1.797613
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54 1 4.485613 6.221252 2.699652
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55 1 5.364421 3.549838 1.796281
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56 1 6.261739 4.459046 2.648152
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57 1 3.588752 3.581054 3.581755
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58 1 4.462342 4.467270 4.478800
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59 1 5.355202 5.318323 3.556531
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60 1 6.268570 6.259831 4.465795
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61 1 3.588636 5.354278 5.362327
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62 1 4.475747 6.263866 6.227803
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63 1 5.331158 3.554349 5.318368
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64 1 6.254581 4.436344 6.209681
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0.0 0.0 0.0
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7.13400000000000 0 0
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0 7.13400000000000 0
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0 0 7.13400000000000
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}
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Driver = {}
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Hamiltonian = DFTB {
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LAMMPS = Yes
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SCC = No
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MaxAngularMomentum = {
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C = "p"
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}
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Charge = 0.0
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Eigensolver = Standard {}
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Filling = Fermi {
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Temperature [Kelvin] = 298.0
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IndependentKFilling = No
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}
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SlaterKosterFiles = Type2FileNames {
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Prefix = "~/slako/mio-1-1/"
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Separator = "-"
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Suffix = ".skf"
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LowerCaseTypeName = No
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}
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KPointsAndWeights = {
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0.0000000000000 0.0000000000000 0.0000000000000 1.00000000000000
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}
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PolynomialRepulsive = {}
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OldRepulsiveSum = No
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OrbitalResolvedSCC = No
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OldSKInterpolation = No
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NoErep = No
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Dispersion = {}
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ThirdOrder = No
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ThirdOrderFull = No
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}
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Options = {
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CalculateForces = Yes
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WriteDetailedOut = No
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WriteBandOut = No
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RandomSeed = 12345
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MullikenAnalysis = No
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WriteEigenvectors = No
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WriteAutotestTag = No
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WriteDetailedXML = No
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WriteResultsTag = No
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AtomResolvedEnergies = No
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WriteHS = No
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WriteRealHS = No
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MinimiseMemoryUsage = No
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ShowFoldedCoords = No
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}
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ParserOptions = {
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ParserVersion = 3
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WriteHSDInput = Yes
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WriteXMLInput = No
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StopAfterParsing = No
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IgnoreUnprocessedNodes = No
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}
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Analysis = {
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ProjectStates = {}
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}
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