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 MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002 [3.521391808986664] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08556724 0. 0. ] [ 0. 14.08556724 0. ] [ 0. 0. 14.08556724]] Unrelaxed Cell Vector: [14.085567235946655, 0.0, 14.085567235946655, 0.0, 0.0, 14.085567235946655] Unrelaxed Cell Energy: -1139.2000000012008 Energy of Unrelaxed Cell With Vacancy: -1139.2000000012008 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:22 -1133.461441* 0.3526 FIRE: 1 18:33:22 -1133.482954* 0.3170 FIRE: 2 18:33:22 -1133.517476* 0.2500 FIRE: 3 18:33:22 -1133.551953* 0.1589 FIRE: 4 18:33:22 -1133.574672* 0.0545 FIRE: 5 18:33:22 -1133.580719* 0.0532 FIRE: 6 18:33:22 -1133.581160* 0.0515 FIRE: 7 18:33:22 -1133.581986* 0.0481 FIRE: 8 18:33:22 -1133.583088* 0.0432 FIRE: 9 18:33:22 -1133.584325* 0.0370 FIRE: 10 18:33:22 -1133.585549* 0.0305 FIRE: 11 18:33:22 -1133.586620* 0.0254 FIRE: 12 18:33:22 -1133.587439* 0.0198 FIRE: 13 18:33:22 -1133.588007* 0.0131 FIRE: 14 18:33:22 -1133.588280* 0.0190 FIRE: 15 18:33:22 -1133.588327* 0.0258 FIRE: 16 18:33:22 -1133.588354* 0.0254 FIRE: 17 18:33:22 -1133.588406* 0.0246 FIRE: 18 18:33:22 -1133.588480* 0.0234 FIRE: 19 18:33:22 -1133.588571* 0.0219 FIRE: 20 18:33:22 -1133.588673* 0.0200 FIRE: 21 18:33:22 -1133.588779* 0.0179 FIRE: 22 18:33:22 -1133.588884* 0.0155 FIRE: 23 18:33:22 -1133.588989* 0.0126 FIRE: 24 18:33:22 -1133.589085* 0.0091 FIRE: 25 18:33:22 -1133.589160* 0.0058 FIRE: 26 18:33:22 -1133.589203* 0.0038 FIRE: 27 18:33:22 -1133.589213* 0.0059 FIRE: 28 18:33:22 -1133.589215* 0.0058 FIRE: 29 18:33:22 -1133.589218* 0.0057 FIRE: 30 18:33:22 -1133.589223* 0.0055 FIRE: 31 18:33:22 -1133.589229* 0.0053 FIRE: 32 18:33:22 -1133.589236* 0.0050 FIRE: 33 18:33:22 -1133.589243* 0.0047 FIRE: 34 18:33:22 -1133.589251* 0.0043 FIRE: 35 18:33:22 -1133.589261* 0.0039 FIRE: 36 18:33:22 -1133.589271* 0.0034 FIRE: 37 18:33:22 -1133.589281* 0.0027 FIRE: 38 18:33:22 -1133.589290* 0.0022 FIRE: 39 18:33:22 -1133.589299* 0.0019 FIRE: 40 18:33:22 -1133.589306* 0.0016 FIRE: 41 18:33:22 -1133.589311* 0.0020 FIRE: 42 18:33:22 -1133.589316* 0.0023 FIRE: 43 18:33:22 -1133.589320* 0.0024 FIRE: 44 18:33:22 -1133.589324* 0.0021 FIRE: 45 18:33:22 -1133.589328* 0.0016 FIRE: 46 18:33:22 -1133.589328* 0.0011 FIRE: 47 18:33:22 -1133.589328* 0.0011 FIRE: 48 18:33:22 -1133.589328* 0.0010 FIRE: 49 18:33:22 -1133.589328* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.156065 Iterations: 369 Function evaluations: 666 Current VFE: 1.1560646806785826 Energy of Supercell: -1139.2000000012008 Unrelaxed Cell Volume: 2794.621674817139 Current Relaxed Cell Volume: 2790.9398781383825 Current Relaxation Volume: 3.6817966787566547 Current Cell: [[1.40793788e+01 0.00000000e+00 0.00000000e+00] [5.19221773e-05 1.40793785e+01 0.00000000e+00] [4.00043078e-05 6.93811643e-05 1.40793790e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:33 -1133.593935* 0.0041 FIRE: 1 18:33:33 -1133.593938* 0.0036 FIRE: 2 18:33:33 -1133.593942* 0.0027 FIRE: 3 18:33:33 -1133.593946* 0.0015 FIRE: 4 18:33:33 -1133.593948* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.156052 Iterations: 405 Function evaluations: 713 Current VFE: 1.1560518507806137 Energy of Supercell: -1139.2000000012008 Unrelaxed Cell Volume: 2794.621674817139 Current Relaxed Cell Volume: 2790.932677408515 Current Relaxation Volume: 3.6889974086243456 Current Cell: [[ 1.40793666e+01 0.00000000e+00 0.00000000e+00] [ 4.82787943e-07 1.40793666e+01 0.00000000e+00] [-9.31054502e-08 -8.46114275e-07 1.40793668e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:45 -1133.593948* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.156052 Iterations: 101 Function evaluations: 248 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:49 -1133.593948* 0.0007 FIRE: 1 18:33:49 -1133.593948* 0.0007 FIRE: 2 18:33:49 -1133.593949* 0.0006 FIRE: 3 18:33:49 -1133.593949* 0.0005 FIRE: 4 18:33:49 -1133.593949* 0.0003 FIRE: 5 18:33:49 -1133.593949* 0.0002 FIRE: 6 18:33:49 -1133.593950* 0.0002 FIRE: 7 18:33:49 -1133.593950* 0.0002 FIRE: 8 18:33:49 -1133.593950* 0.0002 FIRE: 9 18:33:49 -1133.593950* 0.0001 FIRE: 10 18:33:49 -1133.593950* 0.0001 FIRE: 11 18:33:49 -1133.593950* 0.0001 FIRE: 12 18:33:49 -1133.593950* 0.0001 FIRE: 13 18:33:49 -1133.593950* 0.0000 FIRE: 14 18:33:49 -1133.593950* 0.0000 FIRE: 15 18:33:49 -1133.593950* 0.0001 FIRE: 16 18:33:49 -1133.593950* 0.0001 FIRE: 17 18:33:49 -1133.593950* 0.0001 FIRE: 18 18:33:49 -1133.593950* 0.0000 FIRE: 19 18:33:49 -1133.593950* 0.0000 FIRE: 20 18:33:49 -1133.593950* 0.0000 Optimization terminated successfully. Current function value: 1.156050 Iterations: 189 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1560504409264922 Vacancy Formation Energy (unrelaxed): 1.2885587375112664 Unrelaxed Cell Volume: 2794.621674817139 Relaxed Cell Volume: 2790.932677408515 Relaxation Volume: 3.6889974086243456 Relaxed Cell Vector: [14.07936389295013, 4.7967348384516e-07, 14.079364008814265, -9.524141978120835e-08, -8.585340966966494e-07, 14.079364184753139] Unrelaxed Cell Vector: [14.085567235946655, 0.0, 14.085567235946655, 0.0, 0.0, 14.085567235946655] Relaxed Cell: [[ 1.40793639e+01 0.00000000e+00 0.00000000e+00] [ 4.79673484e-07 1.40793640e+01 0.00000000e+00] [-9.52414198e-08 -8.58534097e-07 1.40793642e+01]] Unrelaxed Cell: [[14.08556724 0. 0. ] [ 0. 14.08556724 0. ] [ 0. 0. 14.08556724]] Supercell Size: 5 Unrelaxed Cell: [[17.60695904 0. 0. ] [ 0. 17.60695904 0. ] [ 0. 0. 17.60695904]] Unrelaxed Cell Vector: [17.60695904493332, 0.0, 17.60695904493332, 0.0, 0.0, 17.60695904493332] Unrelaxed Cell Energy: -2225.000000002353 Energy of Unrelaxed Cell With Vacancy: -2225.000000002353 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:58 -2219.261441* 0.3526 FIRE: 1 18:33:58 -2219.282954* 0.3170 FIRE: 2 18:33:58 -2219.317479* 0.2500 FIRE: 3 18:33:58 -2219.351974* 0.1590 FIRE: 4 18:33:58 -2219.374761* 0.0548 FIRE: 5 18:33:58 -2219.380984* 0.0544 FIRE: 6 18:33:58 -2219.381439* 0.0527 FIRE: 7 18:33:58 -2219.382292* 0.0495 FIRE: 8 18:33:58 -2219.383435* 0.0448 FIRE: 9 18:33:58 -2219.384728* 0.0389 FIRE: 10 18:33:58 -2219.386022* 0.0320 FIRE: 11 18:33:58 -2219.387180* 0.0253 FIRE: 12 18:33:58 -2219.388105* 0.0196 FIRE: 13 18:33:58 -2219.388813* 0.0129 FIRE: 14 18:33:58 -2219.389261* 0.0199 FIRE: 15 18:33:58 -2219.389511* 0.0267 FIRE: 16 18:33:58 -2219.389694* 0.0299 FIRE: 17 18:33:59 -2219.389919* 0.0284 FIRE: 18 18:33:59 -2219.390192* 0.0222 FIRE: 19 18:33:59 -2219.390394* 0.0159 FIRE: 20 18:33:59 -2219.390431* 0.0155 FIRE: 21 18:33:59 -2219.390503* 0.0146 FIRE: 22 18:33:59 -2219.390601* 0.0134 FIRE: 23 18:33:59 -2219.390715* 0.0119 FIRE: 24 18:33:59 -2219.390834* 0.0101 FIRE: 25 18:33:59 -2219.390946* 0.0080 FIRE: 26 18:33:59 -2219.391042* 0.0058 FIRE: 27 18:33:59 -2219.391119* 0.0037 FIRE: 28 18:33:59 -2219.391165* 0.0031 FIRE: 29 18:33:59 -2219.391174* 0.0051 FIRE: 30 18:33:59 -2219.391175* 0.0050 FIRE: 31 18:33:59 -2219.391177* 0.0049 FIRE: 32 18:33:59 -2219.391180* 0.0047 FIRE: 33 18:33:59 -2219.391183* 0.0045 FIRE: 34 18:33:59 -2219.391187* 0.0043 FIRE: 35 18:33:59 -2219.391192* 0.0040 FIRE: 36 18:33:59 -2219.391196* 0.0036 FIRE: 37 18:33:59 -2219.391201* 0.0032 FIRE: 38 18:33:59 -2219.391205* 0.0026 FIRE: 39 18:33:59 -2219.391209* 0.0020 FIRE: 40 18:33:59 -2219.391213* 0.0013 FIRE: 41 18:33:59 -2219.391214* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.156427 Iterations: 434 Function evaluations: 775 Current VFE: 1.1564270366670826 Energy of Supercell: -2225.000000002353 Unrelaxed Cell Volume: 5458.245458627223 Current Relaxed Cell Volume: 5454.569057094465 Current Relaxation Volume: 3.6764015327580637 Current Cell: [[1.76030055e+01 0.00000000e+00 0.00000000e+00] [1.41286524e-05 1.76030049e+01 0.00000000e+00] [7.68430776e-06 1.30335443e-06 1.76030049e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:29 -2219.393573* 0.0017 FIRE: 1 18:34:29 -2219.393574* 0.0015 FIRE: 2 18:34:29 -2219.393576* 0.0011 FIRE: 3 18:34:29 -2219.393577* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.156423 Iterations: 183 Function evaluations: 388 Current VFE: 1.1564229158211674 Energy of Supercell: -2225.000000002353 Unrelaxed Cell Volume: 5458.245458627223 Current Relaxed Cell Volume: 5454.56663478849 Current Relaxation Volume: 3.6788238387334786 Current Cell: [[1.76030028e+01 0.00000000e+00 0.00000000e+00] [2.04147601e-06 1.76030025e+01 0.00000000e+00] [9.24761767e-06 1.70928699e-06 1.76030021e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:44 -2219.393577* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.156423 Iterations: 155 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:55 -2219.393577* 0.0007 FIRE: 1 18:34:55 -2219.393577* 0.0007 FIRE: 2 18:34:55 -2219.393578* 0.0006 FIRE: 3 18:34:55 -2219.393578* 0.0005 FIRE: 4 18:34:55 -2219.393579* 0.0003 FIRE: 5 18:34:55 -2219.393579* 0.0002 FIRE: 6 18:34:55 -2219.393579* 0.0002 FIRE: 7 18:34:55 -2219.393579* 0.0003 FIRE: 8 18:34:55 -2219.393579* 0.0003 FIRE: 9 18:34:55 -2219.393579* 0.0003 FIRE: 10 18:34:55 -2219.393579* 0.0002 FIRE: 11 18:34:55 -2219.393579* 0.0002 FIRE: 12 18:34:55 -2219.393579* 0.0002 FIRE: 13 18:34:55 -2219.393579* 0.0001 FIRE: 14 18:34:55 -2219.393579* 0.0001 FIRE: 15 18:34:55 -2219.393579* 0.0001 FIRE: 16 18:34:55 -2219.393579* 0.0000 FIRE: 17 18:34:55 -2219.393579* 0.0001 FIRE: 18 18:34:55 -2219.393579* 0.0001 FIRE: 19 18:34:55 -2219.393579* 0.0001 FIRE: 20 18:34:55 -2219.393579* 0.0001 Optimization terminated successfully. Current function value: 1.156421 Iterations: 186 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1564208548575152 Vacancy Formation Energy (unrelaxed): 1.2885587375126306 Unrelaxed Cell Volume: 5458.245458627223 Relaxed Cell Volume: 5454.56663478849 Relaxation Volume: 3.6788238387334786 Relaxed Cell Vector: [17.60300120811216, 2.113885646073192e-06, 17.60299997606604, 8.934126305979238e-06, 1.7257276716512715e-06, 17.603000272875825] Unrelaxed Cell Vector: [17.60695904493332, 0.0, 17.60695904493332, 0.0, 0.0, 17.60695904493332] Relaxed Cell: [[1.76030012e+01 0.00000000e+00 0.00000000e+00] [2.11388565e-06 1.76030000e+01 0.00000000e+00] [8.93412631e-06 1.72572767e-06 1.76030003e+01]] Unrelaxed Cell: [[17.60695904 0. 0. ] [ 0. 17.60695904 0. ] [ 0. 0. 17.60695904]] Supercell Size: 6 Unrelaxed Cell: [[21.12835085 0. 0. ] [ 0. 21.12835085 0. ] [ 0. 0. 21.12835085]] Unrelaxed Cell Vector: [21.128350853919983, 0.0, 21.128350853919983, 0.0, 0.0, 21.128350853919983] Unrelaxed Cell Energy: -3844.8000000045795 Energy of Unrelaxed Cell With Vacancy: -3844.8000000045795 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:07 -3839.061441* 0.3526 FIRE: 1 18:35:07 -3839.082954* 0.3170 FIRE: 2 18:35:08 -3839.117479* 0.2500 FIRE: 3 18:35:08 -3839.151974* 0.1590 FIRE: 4 18:35:08 -3839.174762* 0.0548 FIRE: 5 18:35:08 -3839.180990* 0.0544 FIRE: 6 18:35:08 -3839.181446* 0.0528 FIRE: 7 18:35:08 -3839.182300* 0.0495 FIRE: 8 18:35:08 -3839.183445* 0.0449 FIRE: 9 18:35:08 -3839.184742* 0.0390 FIRE: 10 18:35:08 -3839.186042* 0.0321 FIRE: 11 18:35:08 -3839.187210* 0.0253 FIRE: 12 18:35:08 -3839.188150* 0.0196 FIRE: 13 18:35:08 -3839.188883* 0.0130 FIRE: 14 18:35:08 -3839.189374* 0.0199 FIRE: 15 18:35:08 -3839.189688* 0.0269 FIRE: 16 18:35:08 -3839.189958* 0.0302 FIRE: 17 18:35:08 -3839.190294* 0.0288 FIRE: 18 18:35:08 -3839.190693* 0.0224 FIRE: 19 18:35:08 -3839.191018* 0.0156 FIRE: 20 18:35:08 -3839.191087* 0.0118 FIRE: 21 18:35:08 -3839.191126* 0.0114 FIRE: 22 18:35:08 -3839.191198* 0.0108 FIRE: 23 18:35:08 -3839.191296* 0.0099 FIRE: 24 18:35:08 -3839.191406* 0.0087 FIRE: 25 18:35:08 -3839.191516* 0.0074 FIRE: 26 18:35:08 -3839.191617* 0.0058 FIRE: 27 18:35:08 -3839.191700* 0.0049 FIRE: 28 18:35:08 -3839.191771* 0.0046 FIRE: 29 18:35:09 -3839.191826* 0.0041 FIRE: 30 18:35:09 -3839.191863* 0.0038 FIRE: 31 18:35:09 -3839.191883* 0.0032 FIRE: 32 18:35:09 -3839.191884* 0.0032 FIRE: 33 18:35:09 -3839.191888* 0.0031 FIRE: 34 18:35:09 -3839.191893* 0.0029 FIRE: 35 18:35:09 -3839.191899* 0.0027 FIRE: 36 18:35:09 -3839.191906* 0.0025 FIRE: 37 18:35:09 -3839.191913* 0.0022 FIRE: 38 18:35:09 -3839.191919* 0.0019 FIRE: 39 18:35:09 -3839.191924* 0.0015 FIRE: 40 18:35:09 -3839.191928* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.156706 Iterations: 329 Function evaluations: 613 Current VFE: 1.1567060812117234 Energy of Supercell: -3844.8000000045795 Unrelaxed Cell Volume: 9431.84815250785 Current Relaxed Cell Volume: 9428.173048880593 Current Relaxation Volume: 3.6751036272562487 Current Cell: [[2.11256047e+01 0.00000000e+00 0.00000000e+00] [4.29191828e-05 2.11256064e+01 0.00000000e+00] [3.64297580e-05 7.02158011e-05 2.11256078e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:29 -3839.193294* 0.0015 FIRE: 1 18:35:29 -3839.193295* 0.0013 FIRE: 2 18:35:29 -3839.193296* 0.0010 FIRE: 3 18:35:29 -3839.193298* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.156702 Iterations: 276 Function evaluations: 522 Current VFE: 1.1567020429579316 Energy of Supercell: -3844.8000000045795 Unrelaxed Cell Volume: 9431.84815250785 Current Relaxed Cell Volume: 9428.1721934189 Current Relaxation Volume: 3.67595908894873 Current Cell: [[2.11256057e+01 0.00000000e+00 0.00000000e+00] [6.35484768e-07 2.11256060e+01 0.00000000e+00] [9.76960430e-07 1.88057009e-08 2.11256052e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:50 -3839.193298* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.156702 Iterations: 120 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:59 -3839.193298* 0.0006 FIRE: 1 18:35:59 -3839.193298* 0.0005 FIRE: 2 18:35:59 -3839.193299* 0.0004 FIRE: 3 18:35:59 -3839.193299* 0.0003 FIRE: 4 18:35:59 -3839.193300* 0.0002 FIRE: 5 18:35:59 -3839.193301* 0.0002 FIRE: 6 18:35:59 -3839.193301* 0.0002 FIRE: 7 18:35:59 -3839.193301* 0.0003 FIRE: 8 18:35:59 -3839.193301* 0.0003 FIRE: 9 18:35:59 -3839.193301* 0.0002 FIRE: 10 18:35:59 -3839.193301* 0.0002 FIRE: 11 18:35:59 -3839.193301* 0.0002 FIRE: 12 18:35:59 -3839.193301* 0.0002 FIRE: 13 18:35:59 -3839.193301* 0.0001 FIRE: 14 18:35:59 -3839.193301* 0.0001 FIRE: 15 18:35:59 -3839.193302* 0.0001 FIRE: 16 18:35:59 -3839.193302* 0.0001 FIRE: 17 18:35:59 -3839.193302* 0.0000 FIRE: 18 18:35:59 -3839.193302* 0.0000 FIRE: 19 18:35:59 -3839.193302* 0.0000 FIRE: 20 18:35:59 -3839.193302* 0.0000 Optimization terminated successfully. Current function value: 1.156698 Iterations: 169 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1566983686475396 Vacancy Formation Energy (unrelaxed): 1.2885587375112664 Unrelaxed Cell Volume: 9431.84815250785 Relaxed Cell Volume: 9428.1721934189 Relaxation Volume: 3.67595908894873 Relaxed Cell Vector: [21.12560409905047, 6.469046708313034e-07, 21.12560494465378, 9.964449010550904e-07, 1.8904378016762527e-08, 21.125604875520448] Unrelaxed Cell Vector: [21.128350853919983, 0.0, 21.128350853919983, 0.0, 0.0, 21.128350853919983] Relaxed Cell: [[2.11256041e+01 0.00000000e+00 0.00000000e+00] [6.46904671e-07 2.11256049e+01 0.00000000e+00] [9.96444901e-07 1.89043780e-08 2.11256049e+01]] Unrelaxed Cell: [[21.12835085 0. 0. ] [ 0. 21.12835085 0. ] [ 0. 0. 21.12835085]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2885587375112664, 1.2885587375126306, 1.2885587375112664] Formation Energy By Size: [1.1560504409264922, 1.1564208548575152, 1.1566983686475396] Relaxation Volume By Size: [3.6889974086243456, 3.6788238387334786, 3.67595908894873] [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: [1.28855874 1.28855874] Fitting Results: (array([ 1.28855874e+00, -1.78939068e-10]), 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: [1.15605044 1.15642085] Fitting Results: (array([ 1.15680949, -0.04857888]), 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: [3.68899741 3.67882384] Fitting Results: (array([3.66814993, 1.33423867]), 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: [1.28855874 1.28855874] Fitting Results: (array([1.28855874e+00, 4.04731878e-10]), 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: [1.15642085 1.15669837] Fitting Results: (array([ 1.15707957, -0.08233926]), 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: [3.67882384 3.67595909] Fitting Results: (array([3.67202399, 0.84998071]), 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: [1.28855874 1.28855874 1.28855874] Fitting Results: (array([ 1.28855874e+00, -3.04619765e-11]), array([1.1816619e-24]), 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: [1.15605044 1.15642085 1.15669837] Fitting Results: (array([ 1.15692827, -0.05716407]), array([3.95354596e-09]), 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: [3.68899741 3.67882384 3.67595909] Fitting Results: (array([3.66985379, 1.21109287]), array([8.13440304e-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: [1.28855874 1.28855874 1.28855874] Fitting Results: (array([ 1.28855874e+00, 2.93614693e-09, -1.02990239e-08]), 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: [1.15605044 1.15642085 1.15669837] Fitting Results: (array([ 1.15729778, -0.22876004, 0.59572091]), 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: [3.68899741 3.67882384 3.67595909] Fitting Results: (array([ 3.67515403, -1.25027497, 8.54500446]), 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: [1.28855874 1.28855874 1.28855874] Fitting Results: (array([ 1.28855874e+00, 1.53533026e-09, -1.99080770e-08]), 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: [1.15605044 1.15642085 1.15669837] Fitting Results: (array([ 1.15723423, -0.14773335, 1.15153221]), 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: [3.68899741 3.67882384 3.67595909] Fitting Results: (array([ 3.67424247, -0.08803039, 16.51754648]), 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: [1.28855874 1.28855874 1.28855874] Fitting Results: (array([ 1.28855874e+00, 1.07518637e-09, -5.30824167e-08]), 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: [1.15605044 1.15642085 1.15669837] Fitting Results: (array([ 1.15719329, -0.1211175 , 3.07041773]), 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: [3.68899741 3.67882384 3.67595909] Fitting Results: (array([ 3.67365518, 0.29374671, 44.0419879 ]), 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: [[1.2885587375140615, 1.2885587375093928], [1.2885587375120078], [1.2885587375056202], [1.2885587375067193], [1.2885587375074259]] Formation Energy Fits By Size: [[1.1568094858671125, 1.1570795689085625], [1.1569282713637055], [1.1572977816970178], [1.1572342313543165], [1.1571932880839089]] Relaxation Volume Fits By Size: [[3.668149929339779, 3.672023993090559], [3.669853785250165], [3.675154031352776], [3.6742424669772857], [3.673655177827726]] [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" 1.2885587375093928 "source-unit" "eV" "source-std-uncert-value" 3.674310391945373e-06 } "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" 3.521391808986664 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391808986664 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391808986664 "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" 4.45000000000464 "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" 3.521391808986664 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391808986664 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391808986664 "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" 1.1570795689085625 "source-unit" "eV" "source-std-uncert-value" 0.0002182437206480785 } "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" 3.521391808986664 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391808986664 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391808986664 "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" 4.45000000000464 "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" 3.521391808986664 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391808986664 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391808986664 "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" 3.672023993090559 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0034096818610450264 } "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" 3.521391808986664 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391808986664 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391808986664 "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" ] } } ]