Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Pt fcc EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_000 [3.9200000882148758] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68000035 0. 0. ] [ 0. 15.68000035 0. ] [ 0. 0. 15.68000035]] Unrelaxed Cell Vector: [15.680000352859503, 0.0, 15.680000352859503, 0.0, 0.0, 15.680000352859503] Unrelaxed Cell Energy: -1477.1199998318064 Energy of Unrelaxed Cell With Vacancy: -1477.1199998318064 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:12 -1469.553289* 0.2115 FIRE: 1 18:57:13 -1469.562048* 0.2024 FIRE: 2 18:57:13 -1469.577851* 0.1843 FIRE: 3 18:57:13 -1469.597659* 0.1576 FIRE: 4 18:57:13 -1469.617810* 0.1229 FIRE: 5 18:57:13 -1469.634849* 0.0813 FIRE: 6 18:57:13 -1469.646333* 0.0395 FIRE: 7 18:57:13 -1469.651501* 0.0518 FIRE: 8 18:57:13 -1469.651246* 0.0553 FIRE: 9 18:57:13 -1469.651524* 0.0542 FIRE: 10 18:57:13 -1469.652054* 0.0518 FIRE: 11 18:57:13 -1469.652792* 0.0484 FIRE: 12 18:57:13 -1469.653673* 0.0439 FIRE: 13 18:57:13 -1469.654623* 0.0386 FIRE: 14 18:57:13 -1469.655561* 0.0324 FIRE: 15 18:57:13 -1469.656411* 0.0255 FIRE: 16 18:57:13 -1469.657171* 0.0173 FIRE: 17 18:57:13 -1469.657717* 0.0081 FIRE: 18 18:57:13 -1469.657931* 0.0063 FIRE: 19 18:57:13 -1469.657935* 0.0062 FIRE: 20 18:57:13 -1469.657942* 0.0061 FIRE: 21 18:57:13 -1469.657951* 0.0059 FIRE: 22 18:57:13 -1469.657964* 0.0057 FIRE: 23 18:57:13 -1469.657978* 0.0055 FIRE: 24 18:57:13 -1469.657995* 0.0052 FIRE: 25 18:57:13 -1469.658012* 0.0048 FIRE: 26 18:57:13 -1469.658031* 0.0044 FIRE: 27 18:57:13 -1469.658053* 0.0039 FIRE: 28 18:57:13 -1469.658075* 0.0034 FIRE: 29 18:57:13 -1469.658097* 0.0029 FIRE: 30 18:57:13 -1469.658117* 0.0028 FIRE: 31 18:57:13 -1469.658135* 0.0034 FIRE: 32 18:57:13 -1469.658151* 0.0042 FIRE: 33 18:57:13 -1469.658164* 0.0045 FIRE: 34 18:57:13 -1469.658177* 0.0043 FIRE: 35 18:57:13 -1469.658187* 0.0035 FIRE: 36 18:57:13 -1469.658193* 0.0020 FIRE: 37 18:57:13 -1469.658193* 0.0019 FIRE: 38 18:57:13 -1469.658193* 0.0018 FIRE: 39 18:57:13 -1469.658194* 0.0017 FIRE: 40 18:57:13 -1469.658195* 0.0015 FIRE: 41 18:57:13 -1469.658197* 0.0013 FIRE: 42 18:57:13 -1469.658198* 0.0010 FIRE: 43 18:57:13 -1469.658199* 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.681275 Iterations: 316 Function evaluations: 596 Current VFE: 1.6812746686432547 Energy of Supercell: -1477.1199998318064 Unrelaxed Cell Volume: 3855.1226922646597 Current Relaxed Cell Volume: 3848.3230267633594 Current Relaxation Volume: 6.7996655013002965 Current Cell: [[ 1.56707770e+01 0.00000000e+00 0.00000000e+00] [ 7.41189862e-05 1.56707759e+01 0.00000000e+00] [ 8.02409857e-05 -2.28122163e-05 1.56707755e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:18 -1469.668725* 0.0065 FIRE: 1 18:57:18 -1469.668730* 0.0060 FIRE: 2 18:57:18 -1469.668739* 0.0051 FIRE: 3 18:57:18 -1469.668749* 0.0039 FIRE: 4 18:57:18 -1469.668758* 0.0024 FIRE: 5 18:57:18 -1469.668764* 0.0010 FIRE: 6 18:57:18 -1469.668766* 0.0011 FIRE: 7 18:57:18 -1469.668766* 0.0010 FIRE: 8 18:57:18 -1469.668766* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.681234 Iterations: 306 Function evaluations: 581 Current VFE: 1.6812337467081306 Energy of Supercell: -1477.1199998318064 Unrelaxed Cell Volume: 3855.1226922646597 Current Relaxed Cell Volume: 3848.2961981286862 Current Relaxation Volume: 6.826494135973462 Current Cell: [[ 1.56707398e+01 0.00000000e+00 0.00000000e+00] [ 1.49993642e-05 1.56707406e+01 0.00000000e+00] [ 1.29988136e-05 -5.49333161e-05 1.56707388e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:24 -1469.668766* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.681234 Iterations: 262 Function evaluations: 517 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:29 -1469.668766* 0.0010 FIRE: 1 18:57:29 -1469.668766* 0.0009 FIRE: 2 18:57:29 -1469.668767* 0.0008 FIRE: 3 18:57:29 -1469.668768* 0.0005 FIRE: 4 18:57:29 -1469.668768* 0.0003 FIRE: 5 18:57:29 -1469.668768* 0.0003 FIRE: 6 18:57:29 -1469.668768* 0.0005 FIRE: 7 18:57:29 -1469.668768* 0.0005 FIRE: 8 18:57:29 -1469.668768* 0.0004 FIRE: 9 18:57:29 -1469.668769* 0.0004 FIRE: 10 18:57:29 -1469.668769* 0.0004 FIRE: 11 18:57:29 -1469.668769* 0.0003 FIRE: 12 18:57:29 -1469.668769* 0.0003 FIRE: 13 18:57:29 -1469.668769* 0.0002 FIRE: 14 18:57:29 -1469.668769* 0.0002 FIRE: 15 18:57:29 -1469.668769* 0.0001 FIRE: 16 18:57:29 -1469.668769* 0.0001 FIRE: 17 18:57:29 -1469.668769* 0.0001 FIRE: 18 18:57:29 -1469.668769* 0.0001 FIRE: 19 18:57:29 -1469.668769* 0.0001 FIRE: 20 18:57:29 -1469.668769* 0.0002 Optimization terminated successfully. Current function value: 1.681231 Iterations: 293 Function evaluations: 591 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.681230992523524 Vacancy Formation Energy (unrelaxed): 1.7967105978789277 Unrelaxed Cell Volume: 3855.1226922646597 Relaxed Cell Volume: 3848.2961981286862 Relaxation Volume: 6.826494135973462 Relaxed Cell Vector: [15.670737576111316, 6.913645467059916e-07, 15.67074094964994, 1.798443816961753e-05, -2.2553803081880525e-06, 15.670736581131488] Unrelaxed Cell Vector: [15.680000352859503, 0.0, 15.680000352859503, 0.0, 0.0, 15.680000352859503] Relaxed Cell: [[ 1.56707376e+01 0.00000000e+00 0.00000000e+00] [ 6.91364547e-07 1.56707409e+01 0.00000000e+00] [ 1.79844382e-05 -2.25538031e-06 1.56707366e+01]] Unrelaxed Cell: [[15.68000035 0. 0. ] [ 0. 15.68000035 0. ] [ 0. 0. 15.68000035]] Supercell Size: 5 Unrelaxed Cell: [[19.60000044 0. 0. ] [ 0. 19.60000044 0. ] [ 0. 0. 19.60000044]] Unrelaxed Cell Vector: [19.60000044107438, 0.0, 19.60000044107438, 0.0, 0.0, 19.60000044107438] Unrelaxed Cell Energy: -2884.999999671221 Energy of Unrelaxed Cell With Vacancy: -2884.999999671221 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:36 -2877.433289* 0.2115 FIRE: 1 18:57:36 -2877.442048* 0.2024 FIRE: 2 18:57:36 -2877.457854* 0.1843 FIRE: 3 18:57:36 -2877.477675* 0.1576 FIRE: 4 18:57:36 -2877.497869* 0.1229 FIRE: 5 18:57:36 -2877.515020* 0.0814 FIRE: 6 18:57:36 -2877.526760* 0.0390 FIRE: 7 18:57:36 -2877.532441* 0.0512 FIRE: 8 18:57:36 -2877.533143* 0.0547 FIRE: 9 18:57:36 -2877.533459* 0.0535 FIRE: 10 18:57:36 -2877.534065* 0.0511 FIRE: 11 18:57:36 -2877.534912* 0.0477 FIRE: 12 18:57:36 -2877.535933* 0.0432 FIRE: 13 18:57:36 -2877.537048* 0.0377 FIRE: 14 18:57:36 -2877.538173* 0.0315 FIRE: 15 18:57:36 -2877.539227* 0.0246 FIRE: 16 18:57:36 -2877.540225* 0.0163 FIRE: 17 18:57:36 -2877.541051* 0.0076 FIRE: 18 18:57:36 -2877.541588* 0.0067 FIRE: 19 18:57:36 -2877.541793* 0.0134 FIRE: 20 18:57:36 -2877.541806* 0.0133 FIRE: 21 18:57:36 -2877.541833* 0.0131 FIRE: 22 18:57:36 -2877.541872* 0.0127 FIRE: 23 18:57:36 -2877.541921* 0.0122 FIRE: 24 18:57:36 -2877.541979* 0.0116 FIRE: 25 18:57:36 -2877.542043* 0.0109 FIRE: 26 18:57:36 -2877.542111* 0.0101 FIRE: 27 18:57:36 -2877.542189* 0.0091 FIRE: 28 18:57:36 -2877.542273* 0.0079 FIRE: 29 18:57:36 -2877.542361* 0.0065 FIRE: 30 18:57:36 -2877.542448* 0.0048 FIRE: 31 18:57:36 -2877.542530* 0.0053 FIRE: 32 18:57:36 -2877.542604* 0.0055 FIRE: 33 18:57:36 -2877.542672* 0.0064 FIRE: 34 18:57:36 -2877.542736* 0.0071 FIRE: 35 18:57:36 -2877.542798* 0.0066 FIRE: 36 18:57:36 -2877.542855* 0.0051 FIRE: 37 18:57:36 -2877.542895* 0.0041 FIRE: 38 18:57:36 -2877.542901* 0.0026 FIRE: 39 18:57:36 -2877.542903* 0.0025 FIRE: 40 18:57:36 -2877.542905* 0.0024 FIRE: 41 18:57:36 -2877.542908* 0.0022 FIRE: 42 18:57:36 -2877.542912* 0.0019 FIRE: 43 18:57:36 -2877.542916* 0.0016 FIRE: 44 18:57:36 -2877.542920* 0.0013 FIRE: 45 18:57:36 -2877.542923* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.681636 Iterations: 242 Function evaluations: 491 Current VFE: 1.6816364236647132 Energy of Supercell: -2884.999999671221 Unrelaxed Cell Volume: 7529.536508329419 Current Relaxed Cell Volume: 7522.716106341966 Current Relaxation Volume: 6.820401987452897 Current Cell: [[1.95940825e+01 0.00000000e+00 0.00000000e+00] [1.94412144e-05 1.95940792e+01 0.00000000e+00] [3.33569947e-05 3.06855701e-05 1.95940802e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:40 -2877.548363* 0.0025 FIRE: 1 18:57:40 -2877.548365* 0.0023 FIRE: 2 18:57:40 -2877.548367* 0.0019 FIRE: 3 18:57:40 -2877.548370* 0.0013 FIRE: 4 18:57:40 -2877.548373* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.681627 Iterations: 234 Function evaluations: 458 Current VFE: 1.6816271209318074 Energy of Supercell: -2884.999999671221 Unrelaxed Cell Volume: 7529.536508329419 Current Relaxed Cell Volume: 7522.710110274116 Current Relaxation Volume: 6.826398055302889 Current Cell: [[1.95940753e+01 0.00000000e+00 0.00000000e+00] [3.03379688e-05 1.95940761e+01 0.00000000e+00] [3.24354333e-06 8.52676491e-06 1.95940749e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:43 -2877.548373* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.681627 Iterations: 169 Function evaluations: 366 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:46 -2877.548373* 0.0007 FIRE: 1 18:57:46 -2877.548373* 0.0006 FIRE: 2 18:57:46 -2877.548373* 0.0005 FIRE: 3 18:57:46 -2877.548374* 0.0004 FIRE: 4 18:57:46 -2877.548375* 0.0003 FIRE: 5 18:57:46 -2877.548376* 0.0003 FIRE: 6 18:57:46 -2877.548377* 0.0002 FIRE: 7 18:57:46 -2877.548377* 0.0003 FIRE: 8 18:57:46 -2877.548377* 0.0004 FIRE: 9 18:57:46 -2877.548378* 0.0004 FIRE: 10 18:57:46 -2877.548378* 0.0004 FIRE: 11 18:57:46 -2877.548378* 0.0003 FIRE: 12 18:57:46 -2877.548378* 0.0003 FIRE: 13 18:57:46 -2877.548378* 0.0003 FIRE: 14 18:57:46 -2877.548378* 0.0002 FIRE: 15 18:57:46 -2877.548378* 0.0002 FIRE: 16 18:57:46 -2877.548378* 0.0002 FIRE: 17 18:57:46 -2877.548378* 0.0001 FIRE: 18 18:57:46 -2877.548378* 0.0001 FIRE: 19 18:57:46 -2877.548378* 0.0000 FIRE: 20 18:57:46 -2877.548378* 0.0001 Optimization terminated successfully. Current function value: 1.681622 Iterations: 236 Function evaluations: 516 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.6816218528188074 Vacancy Formation Energy (unrelaxed): 1.7967105978877953 Unrelaxed Cell Volume: 7529.536508329419 Relaxed Cell Volume: 7522.710110274116 Relaxation Volume: 6.826398055302889 Relaxed Cell Vector: [19.594072887778687, 6.052100783494464e-07, 19.59407174684116, 5.784978298021888e-06, 3.411544221655398e-06, 19.594078553919374] Unrelaxed Cell Vector: [19.60000044107438, 0.0, 19.60000044107438, 0.0, 0.0, 19.60000044107438] Relaxed Cell: [[1.95940729e+01 0.00000000e+00 0.00000000e+00] [6.05210078e-07 1.95940717e+01 0.00000000e+00] [5.78497830e-06 3.41154422e-06 1.95940786e+01]] Unrelaxed Cell: [[19.60000044 0. 0. ] [ 0. 19.60000044 0. ] [ 0. 0. 19.60000044]] Supercell Size: 6 Unrelaxed Cell: [[23.52000053 0. 0. ] [ 0. 23.52000053 0. ] [ 0. 0. 23.52000053]] Unrelaxed Cell Vector: [23.520000529289256, 0.0, 23.520000529289256, 0.0, 0.0, 23.520000529289256] Unrelaxed Cell Energy: -4985.279999430338 Energy of Unrelaxed Cell With Vacancy: -4985.279999430338 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:50 -4977.713289* 0.2115 FIRE: 1 18:57:50 -4977.722048* 0.2024 FIRE: 2 18:57:50 -4977.737853* 0.1843 FIRE: 3 18:57:50 -4977.757675* 0.1576 FIRE: 4 18:57:50 -4977.777870* 0.1229 FIRE: 5 18:57:50 -4977.795027* 0.0814 FIRE: 6 18:57:50 -4977.806786* 0.0390 FIRE: 7 18:57:50 -4977.812522* 0.0512 FIRE: 8 18:57:51 -4977.813368* 0.0546 FIRE: 9 18:57:51 -4977.813695* 0.0534 FIRE: 10 18:57:51 -4977.814322* 0.0511 FIRE: 11 18:57:51 -4977.815202* 0.0476 FIRE: 12 18:57:51 -4977.816266* 0.0431 FIRE: 13 18:57:51 -4977.817435* 0.0377 FIRE: 14 18:57:51 -4977.818624* 0.0314 FIRE: 15 18:57:51 -4977.819752* 0.0245 FIRE: 16 18:57:51 -4977.820847* 0.0163 FIRE: 17 18:57:51 -4977.821795* 0.0082 FIRE: 18 18:57:51 -4977.822489* 0.0065 FIRE: 19 18:57:51 -4977.822887* 0.0133 FIRE: 20 18:57:51 -4977.823052* 0.0220 FIRE: 21 18:57:51 -4977.823081* 0.0217 FIRE: 22 18:57:51 -4977.823137* 0.0212 FIRE: 23 18:57:51 -4977.823217* 0.0204 FIRE: 24 18:57:51 -4977.823318* 0.0194 FIRE: 25 18:57:51 -4977.823435* 0.0181 FIRE: 26 18:57:51 -4977.823562* 0.0167 FIRE: 27 18:57:51 -4977.823695* 0.0150 FIRE: 28 18:57:51 -4977.823841* 0.0130 FIRE: 29 18:57:51 -4977.823994* 0.0106 FIRE: 30 18:57:51 -4977.824145* 0.0078 FIRE: 31 18:57:51 -4977.824285* 0.0052 FIRE: 32 18:57:51 -4977.824406* 0.0056 FIRE: 33 18:57:51 -4977.824507* 0.0070 FIRE: 34 18:57:51 -4977.824599* 0.0084 FIRE: 35 18:57:51 -4977.824695* 0.0085 FIRE: 36 18:57:51 -4977.824802* 0.0084 FIRE: 37 18:57:51 -4977.824915* 0.0079 FIRE: 38 18:57:51 -4977.825008* 0.0057 FIRE: 39 18:57:51 -4977.825041* 0.0027 FIRE: 40 18:57:51 -4977.825043* 0.0025 FIRE: 41 18:57:51 -4977.825048* 0.0023 FIRE: 42 18:57:51 -4977.825054* 0.0019 FIRE: 43 18:57:51 -4977.825061* 0.0015 FIRE: 44 18:57:51 -4977.825068* 0.0013 FIRE: 45 18:57:51 -4977.825075* 0.0011 FIRE: 46 18:57:51 -4977.825081* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.681761 Iterations: 251 Function evaluations: 508 Current VFE: 1.6817605019696202 Energy of Supercell: -4985.279999430338 Unrelaxed Cell Volume: 13011.039086393224 Current Relaxed Cell Volume: 13004.21253190553 Current Relaxation Volume: 6.826554487694011 Current Cell: [[2.35158874e+01 0.00000000e+00 0.00000000e+00] [2.23172945e-06 2.35158832e+01 0.00000000e+00] [2.92021186e-05 7.57880526e-05 2.35158884e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:59 -4977.828239* 0.0011 FIRE: 1 18:57:59 -4977.828240* 0.0010 FIRE: 2 18:57:59 -4977.828242* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.681757 Iterations: 195 Function evaluations: 417 Current VFE: 1.6817573745684058 Energy of Supercell: -4985.279999430338 Unrelaxed Cell Volume: 13011.039086393224 Current Relaxed Cell Volume: 13004.211750816628 Current Relaxation Volume: 6.827335576595942 Current Cell: [[ 2.35158896e+01 0.00000000e+00 0.00000000e+00] [ 4.74229741e-06 2.35158856e+01 0.00000000e+00] [ 2.97316089e-06 -2.33821406e-07 2.35158825e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:09 -4977.828242* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.681757 Iterations: 122 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:14 -4977.828242* 0.0008 FIRE: 1 18:58:14 -4977.828243* 0.0007 FIRE: 2 18:58:14 -4977.828244* 0.0005 FIRE: 3 18:58:14 -4977.828246* 0.0004 FIRE: 4 18:58:14 -4977.828249* 0.0004 FIRE: 5 18:58:14 -4977.828251* 0.0004 FIRE: 6 18:58:14 -4977.828254* 0.0004 FIRE: 7 18:58:14 -4977.828256* 0.0005 FIRE: 8 18:58:14 -4977.828258* 0.0006 FIRE: 9 18:58:14 -4977.828260* 0.0005 FIRE: 10 18:58:14 -4977.828261* 0.0002 FIRE: 11 18:58:14 -4977.828261* 0.0002 FIRE: 12 18:58:14 -4977.828261* 0.0002 FIRE: 13 18:58:14 -4977.828261* 0.0002 FIRE: 14 18:58:14 -4977.828261* 0.0001 FIRE: 15 18:58:14 -4977.828261* 0.0001 FIRE: 16 18:58:14 -4977.828261* 0.0001 FIRE: 17 18:58:14 -4977.828262* 0.0001 FIRE: 18 18:58:14 -4977.828262* 0.0001 FIRE: 19 18:58:14 -4977.828262* 0.0001 FIRE: 20 18:58:14 -4977.828262* 0.0001 Optimization terminated successfully. Current function value: 1.681738 Iterations: 198 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.6817377391289483 Vacancy Formation Energy (unrelaxed): 1.7967105978532345 Unrelaxed Cell Volume: 13011.039086393224 Relaxed Cell Volume: 13004.211750816628 Relaxation Volume: 6.827335576595942 Relaxed Cell Vector: [23.515885409562937, 4.714344264842636e-06, 23.515884250669004, 2.959907744215781e-06, -2.4060479044275903e-07, 23.51588554297591] Unrelaxed Cell Vector: [23.520000529289256, 0.0, 23.520000529289256, 0.0, 0.0, 23.520000529289256] Relaxed Cell: [[ 2.35158854e+01 0.00000000e+00 0.00000000e+00] [ 4.71434426e-06 2.35158843e+01 0.00000000e+00] [ 2.95990774e-06 -2.40604790e-07 2.35158855e+01]] Unrelaxed Cell: [[23.52000053 0. 0. ] [ 0. 23.52000053 0. ] [ 0. 0. 23.52000053]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7967105978789277, 1.7967105978877953, 1.7967105978532345] Formation Energy By Size: [1.681230992523524, 1.6816218528188074, 1.6817377391289483] Relaxation Volume By Size: [6.826494135973462, 6.826398055302889, 6.827335576595942] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.7967106 1.7967106] Fitting Results: (array([ 1.79671060e+00, -1.16291859e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.68123099 1.68162185] Fitting Results: (array([ 1.68203194, -0.05126037]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [6.82649414 6.82639806] Fitting Results: (array([6.82629725, 0.01260074]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7967106 1.7967106] Fitting Results: (array([1.79671060e+00, 1.02542324e-08]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.68162185 1.68173774] Fitting Results: (array([ 1.68189692, -0.03438385]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.82639806 6.82733558] Fitting Results: (array([ 6.82862338, -0.27816566]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7967106 1.7967106 1.7967106] Fitting Results: (array([1.79671060e+00, 1.74043934e-09]), array([4.52162786e-22]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.68123099 1.68162185 1.68173774] Fitting Results: (array([ 1.68197256, -0.0469687 ]), array([9.87956317e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.82649414 6.82639806 6.82733558] Fitting Results: (array([ 6.82732031, -0.06134055]), array([2.93265233e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.7967106 1.7967106 1.7967106] Fitting Results: (array([ 1.79671060e+00, 5.97715773e-08, -2.01463724e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.68123099 1.68162185 1.68173774] Fitting Results: (array([ 1.68178784, 0.03881061, -0.29779563]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [6.82649414 6.82639806 6.82733558] Fitting Results: (array([ 6.83050277, -1.53923687, 5.13073684]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.7967106 1.7967106 1.7967106] Fitting Results: (array([ 1.79671060e+00, 3.23695879e-08, -3.89430626e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.68123099 1.68162185 1.68173774] Fitting Results: (array([ 1.68181961, -0.00169392, -0.5756408 ]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [6.82649414 6.82639806 6.82733558] Fitting Results: (array([ 6.82995543, -0.84138223, 9.91774606]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.7967106 1.7967106 1.7967106] Fitting Results: (array([ 1.79671060e+00, 2.33685117e-08, -1.03836844e-06]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.68123099 1.68162185 1.68173774] Fitting Results: (array([ 1.68184008, -0.01499895, -1.53487475]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [6.82649414 6.82639806 6.82733558] Fitting Results: (array([ 6.8296028 , -0.61214913, 26.44443909]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.7967105978970974, 1.7967105978057614], [1.796710597856927], [1.7967105977319653], [1.7967105977534574], [1.7967105977673026]] Formation Energy Fits By Size: [[1.6820319357515627, 1.6818969236209003], [1.6819725559293393], [1.6817878409722857], [1.6818196092281765], [1.6818400764079893]] Relaxation Volume Fits By Size: [[6.826297249353431, 6.828623380569917], [6.827320307484764], [6.830502771354099], [6.829955434375135], [6.829602804240014]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.7967105978057614 "source-unit" "eV" "source-std-uncert-value" 1.963543945762692e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.76999999934257 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.6818969236209003 "source-unit" "eV" "source-std-uncert-value" 0.00011083580067582171 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.76999999934257 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.828623380569917 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0023264305322850064 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } ]