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: Au fcc EAM_Dynamo_Pun_2017_Au__MO_188701096956_000 [4.077997982501984] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.31199193 0. 0. ] [ 0. 16.31199193 0. ] [ 0. 0. 16.31199193]] Unrelaxed Cell Vector: [16.311991930007935, 0.0, 16.311991930007935, 0.0, 0.0, 16.311991930007935] Unrelaxed Cell Energy: -1006.0800000186266 Energy of Unrelaxed Cell With Vacancy: -1006.0800000186266 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:11 -1001.218602* 0.1411 FIRE: 1 13:31:11 -1001.221460* 0.1344 FIRE: 2 13:31:11 -1001.226688* 0.1212 FIRE: 3 13:31:11 -1001.233416* 0.1023 FIRE: 4 13:31:11 -1001.240576* 0.0787 FIRE: 5 13:31:11 -1001.247135* 0.0520 FIRE: 6 13:31:11 -1001.252321* 0.0321 FIRE: 7 13:31:11 -1001.255787* 0.0274 FIRE: 8 13:31:11 -1001.257762* 0.0262 FIRE: 9 13:31:11 -1001.258265* 0.0434 FIRE: 10 13:31:11 -1001.258383* 0.0424 FIRE: 11 13:31:11 -1001.258606* 0.0403 FIRE: 12 13:31:11 -1001.258915* 0.0373 FIRE: 13 13:31:11 -1001.259281* 0.0335 FIRE: 14 13:31:11 -1001.259671* 0.0288 FIRE: 15 13:31:11 -1001.260050* 0.0235 FIRE: 16 13:31:11 -1001.260386* 0.0176 FIRE: 17 13:31:11 -1001.260677* 0.0108 FIRE: 18 13:31:11 -1001.260874* 0.0051 FIRE: 19 13:31:11 -1001.260942* 0.0049 FIRE: 20 13:31:11 -1001.260944* 0.0048 FIRE: 21 13:31:11 -1001.260949* 0.0048 FIRE: 22 13:31:11 -1001.260956* 0.0047 FIRE: 23 13:31:11 -1001.260965* 0.0045 FIRE: 24 13:31:11 -1001.260976* 0.0043 FIRE: 25 13:31:11 -1001.260988* 0.0041 FIRE: 26 13:31:11 -1001.261001* 0.0039 FIRE: 27 13:31:11 -1001.261015* 0.0036 FIRE: 28 13:31:11 -1001.261030* 0.0033 FIRE: 29 13:31:11 -1001.261045* 0.0028 FIRE: 30 13:31:11 -1001.261059* 0.0023 FIRE: 31 13:31:11 -1001.261071* 0.0018 FIRE: 32 13:31:11 -1001.261079* 0.0014 FIRE: 33 13:31:11 -1001.261084* 0.0019 FIRE: 34 13:31:11 -1001.261087* 0.0022 FIRE: 35 13:31:11 -1001.261089* 0.0022 FIRE: 36 13:31:11 -1001.261090* 0.0022 FIRE: 37 13:31:11 -1001.261091* 0.0021 FIRE: 38 13:31:11 -1001.261092* 0.0020 FIRE: 39 13:31:11 -1001.261094* 0.0019 FIRE: 40 13:31:11 -1001.261096* 0.0017 FIRE: 41 13:31:11 -1001.261098* 0.0015 FIRE: 42 13:31:11 -1001.261100* 0.0013 FIRE: 43 13:31:11 -1001.261102* 0.0010 FIRE: 44 13:31:11 -1001.261103* 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.879597 Iterations: 272 Function evaluations: 538 Current VFE: 0.8795969754168027 Energy of Supercell: -1006.0800000186266 Unrelaxed Cell Volume: 4340.312441508185 Current Relaxed Cell Volume: 4331.794145771209 Current Relaxation Volume: 8.518295736976143 Current Cell: [[1.63013139e+01 0.00000000e+00 0.00000000e+00] [3.15108037e-05 1.63013132e+01 0.00000000e+00] [5.52280495e-05 4.10657560e-05 1.63013138e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:18 -1001.270403* 0.0020 FIRE: 1 13:31:18 -1001.270405* 0.0019 FIRE: 2 13:31:18 -1001.270407* 0.0017 FIRE: 3 13:31:18 -1001.270411* 0.0015 FIRE: 4 13:31:18 -1001.270415* 0.0013 FIRE: 5 13:31:18 -1001.270419* 0.0011 FIRE: 6 13:31:18 -1001.270422* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.879578 Iterations: 251 Function evaluations: 488 Current VFE: 0.8795783262544319 Energy of Supercell: -1006.0800000186266 Unrelaxed Cell Volume: 4340.312441508185 Current Relaxed Cell Volume: 4331.784657636981 Current Relaxation Volume: 8.52778387120361 Current Cell: [[1.63013012e+01 0.00000000e+00 0.00000000e+00] [5.30050484e-05 1.63013023e+01 0.00000000e+00] [2.06035690e-05 2.36789690e-05 1.63013016e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:26 -1001.270422* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.879578 Iterations: 290 Function evaluations: 547 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:40 -1001.270422* 0.0008 FIRE: 1 13:31:40 -1001.270422* 0.0008 FIRE: 2 13:31:40 -1001.270422* 0.0007 FIRE: 3 13:31:40 -1001.270423* 0.0006 FIRE: 4 13:31:40 -1001.270424* 0.0005 FIRE: 5 13:31:40 -1001.270425* 0.0004 FIRE: 6 13:31:40 -1001.270425* 0.0003 FIRE: 7 13:31:40 -1001.270426* 0.0003 FIRE: 8 13:31:40 -1001.270427* 0.0002 FIRE: 9 13:31:40 -1001.270427* 0.0001 FIRE: 10 13:31:40 -1001.270427* 0.0002 FIRE: 11 13:31:40 -1001.270427* 0.0002 FIRE: 12 13:31:40 -1001.270427* 0.0002 FIRE: 13 13:31:40 -1001.270427* 0.0001 FIRE: 14 13:31:40 -1001.270427* 0.0001 FIRE: 15 13:31:40 -1001.270427* 0.0001 FIRE: 16 13:31:40 -1001.270427* 0.0001 FIRE: 17 13:31:40 -1001.270427* 0.0001 FIRE: 18 13:31:40 -1001.270427* 0.0001 FIRE: 19 13:31:40 -1001.270427* 0.0000 FIRE: 20 13:31:40 -1001.270427* 0.0000 Optimization terminated successfully. Current function value: 0.879573 Iterations: 236 Function evaluations: 506 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.8795729836996315 Vacancy Formation Energy (unrelaxed): 0.9313978269658492 Unrelaxed Cell Volume: 4340.312441508185 Relaxed Cell Volume: 4331.784657636981 Relaxation Volume: 8.52778387120361 Relaxed Cell Vector: [16.30129374912636, 1.0410061495214164e-05, 16.3012930016653, 2.6700988108607738e-05, 3.314901291652609e-05, 16.30129295985493] Unrelaxed Cell Vector: [16.311991930007935, 0.0, 16.311991930007935, 0.0, 0.0, 16.311991930007935] Relaxed Cell: [[1.63012937e+01 0.00000000e+00 0.00000000e+00] [1.04100615e-05 1.63012930e+01 0.00000000e+00] [2.67009881e-05 3.31490129e-05 1.63012930e+01]] Unrelaxed Cell: [[16.31199193 0. 0. ] [ 0. 16.31199193 0. ] [ 0. 0. 16.31199193]] Supercell Size: 5 Unrelaxed Cell: [[20.38998991 0. 0. ] [ 0. 20.38998991 0. ] [ 0. 0. 20.38998991]] Unrelaxed Cell Vector: [20.389989912509918, 0.0, 20.389989912509918, 0.0, 0.0, 20.389989912509918] Unrelaxed Cell Energy: -1965.0000000363073 Energy of Unrelaxed Cell With Vacancy: -1965.0000000363073 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:50 -1960.138602* 0.1411 FIRE: 1 13:31:50 -1960.141478* 0.1344 FIRE: 2 13:31:50 -1960.146746* 0.1212 FIRE: 3 13:31:51 -1960.153546* 0.1024 FIRE: 4 13:31:51 -1960.160820* 0.0789 FIRE: 5 13:31:51 -1960.167548* 0.0523 FIRE: 6 13:31:51 -1960.172967* 0.0326 FIRE: 7 13:31:51 -1960.176740* 0.0282 FIRE: 8 13:31:51 -1960.179143* 0.0257 FIRE: 9 13:31:51 -1960.180215* 0.0430 FIRE: 10 13:31:51 -1960.180347* 0.0420 FIRE: 11 13:31:51 -1960.180599* 0.0399 FIRE: 12 13:31:51 -1960.180949* 0.0369 FIRE: 13 13:31:51 -1960.181368* 0.0330 FIRE: 14 13:31:51 -1960.181822* 0.0283 FIRE: 15 13:31:51 -1960.182274* 0.0229 FIRE: 16 13:31:51 -1960.182691* 0.0171 FIRE: 17 13:31:51 -1960.183078* 0.0103 FIRE: 18 13:31:51 -1960.183392* 0.0066 FIRE: 19 13:31:51 -1960.183597* 0.0065 FIRE: 20 13:31:51 -1960.183694* 0.0120 FIRE: 21 13:31:51 -1960.183724* 0.0173 FIRE: 22 13:31:51 -1960.183737* 0.0170 FIRE: 23 13:31:51 -1960.183762* 0.0165 FIRE: 24 13:31:51 -1960.183797* 0.0157 FIRE: 25 13:31:51 -1960.183841* 0.0147 FIRE: 26 13:31:51 -1960.183891* 0.0135 FIRE: 27 13:31:51 -1960.183943* 0.0121 FIRE: 28 13:31:51 -1960.183996* 0.0105 FIRE: 29 13:31:51 -1960.184051* 0.0086 FIRE: 30 13:31:51 -1960.184103* 0.0063 FIRE: 31 13:31:51 -1960.184149* 0.0038 FIRE: 32 13:31:51 -1960.184182* 0.0022 FIRE: 33 13:31:51 -1960.184202* 0.0031 FIRE: 34 13:31:51 -1960.184211* 0.0041 FIRE: 35 13:31:52 -1960.184218* 0.0059 FIRE: 36 13:31:52 -1960.184220* 0.0058 FIRE: 37 13:31:52 -1960.184224* 0.0056 FIRE: 38 13:31:52 -1960.184231* 0.0053 FIRE: 39 13:31:52 -1960.184238* 0.0049 FIRE: 40 13:31:52 -1960.184247* 0.0044 FIRE: 41 13:31:52 -1960.184256* 0.0039 FIRE: 42 13:31:52 -1960.184265* 0.0033 FIRE: 43 13:31:52 -1960.184274* 0.0026 FIRE: 44 13:31:52 -1960.184283* 0.0017 FIRE: 45 13:31:52 -1960.184291* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880934 Iterations: 293 Function evaluations: 566 Current VFE: 0.8809344148282889 Energy of Supercell: -1965.0000000363073 Unrelaxed Cell Volume: 8477.172737320663 Current Relaxed Cell Volume: 8468.666648501054 Current Relaxation Volume: 8.506088819609431 Current Cell: [[2.03831676e+01 0.00000000e+00 0.00000000e+00] [4.51337330e-05 2.03831686e+01 0.00000000e+00] [1.64264930e-05 3.66503403e-05 2.03831671e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:17 -1960.189066* 0.0015 FIRE: 1 13:32:17 -1960.189067* 0.0015 FIRE: 2 13:32:17 -1960.189070* 0.0014 FIRE: 3 13:32:17 -1960.189073* 0.0012 FIRE: 4 13:32:17 -1960.189078* 0.0010 FIRE: 5 13:32:17 -1960.189083* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880917 Iterations: 205 Function evaluations: 422 Current VFE: 0.8809174141672429 Energy of Supercell: -1965.0000000363073 Unrelaxed Cell Volume: 8477.172737320663 Current Relaxed Cell Volume: 8468.66363780105 Current Relaxation Volume: 8.5090995196133 Current Cell: [[2.03831675e+01 0.00000000e+00 0.00000000e+00] [6.52282179e-07 2.03831662e+01 0.00000000e+00] [2.80595188e-05 1.70797866e-05 2.03831624e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:34 -1960.189083* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880917 Iterations: 195 Function evaluations: 405 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:48 -1960.189083* 0.0009 FIRE: 1 13:32:48 -1960.189083* 0.0009 FIRE: 2 13:32:48 -1960.189085* 0.0009 FIRE: 3 13:32:48 -1960.189087* 0.0008 FIRE: 4 13:32:48 -1960.189089* 0.0008 FIRE: 5 13:32:48 -1960.189092* 0.0007 FIRE: 6 13:32:48 -1960.189095* 0.0007 FIRE: 7 13:32:48 -1960.189098* 0.0006 FIRE: 8 13:32:48 -1960.189101* 0.0005 FIRE: 9 13:32:48 -1960.189103* 0.0003 FIRE: 10 13:32:48 -1960.189105* 0.0002 FIRE: 11 13:32:48 -1960.189106* 0.0001 FIRE: 12 13:32:48 -1960.189106* 0.0002 FIRE: 13 13:32:48 -1960.189106* 0.0002 FIRE: 14 13:32:48 -1960.189106* 0.0002 FIRE: 15 13:32:48 -1960.189106* 0.0001 FIRE: 16 13:32:48 -1960.189106* 0.0001 FIRE: 17 13:32:48 -1960.189106* 0.0001 FIRE: 18 13:32:48 -1960.189106* 0.0001 FIRE: 19 13:32:48 -1960.189106* 0.0001 FIRE: 20 13:32:48 -1960.189106* 0.0001 Optimization terminated successfully. Current function value: 0.880894 Iterations: 202 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.8808940645283201 Vacancy Formation Energy (unrelaxed): 0.9313978269653944 Unrelaxed Cell Volume: 8477.172737320663 Relaxed Cell Volume: 8468.66363780105 Relaxation Volume: 8.5090995196133 Relaxed Cell Vector: [20.383155390162916, 6.750801800832504e-07, 20.383154287030777, 2.7100660915877644e-05, 1.7388092968647985e-05, 20.383155839631577] Unrelaxed Cell Vector: [20.389989912509918, 0.0, 20.389989912509918, 0.0, 0.0, 20.389989912509918] Relaxed Cell: [[2.03831554e+01 0.00000000e+00 0.00000000e+00] [6.75080180e-07 2.03831543e+01 0.00000000e+00] [2.71006609e-05 1.73880930e-05 2.03831558e+01]] Unrelaxed Cell: [[20.38998991 0. 0. ] [ 0. 20.38998991 0. ] [ 0. 0. 20.38998991]] Supercell Size: 6 Unrelaxed Cell: [[24.4679879 0. 0. ] [ 0. 24.4679879 0. ] [ 0. 0. 24.4679879]] Unrelaxed Cell Vector: [24.467987895011902, 0.0, 24.467987895011902, 0.0, 0.0, 24.467987895011902] Unrelaxed Cell Energy: -3395.5200000616956 Energy of Unrelaxed Cell With Vacancy: -3395.5200000616956 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:06 -3390.658602* 0.1411 FIRE: 1 13:33:06 -3390.661478* 0.1344 FIRE: 2 13:33:06 -3390.666747* 0.1212 FIRE: 3 13:33:06 -3390.673550* 0.1024 FIRE: 4 13:33:06 -3390.680833* 0.0789 FIRE: 5 13:33:06 -3390.687579* 0.0523 FIRE: 6 13:33:06 -3390.693031* 0.0327 FIRE: 7 13:33:06 -3390.696861* 0.0283 FIRE: 8 13:33:06 -3390.699367* 0.0256 FIRE: 9 13:33:06 -3390.700611* 0.0430 FIRE: 10 13:33:06 -3390.700859* 0.0505 FIRE: 11 13:33:06 -3390.701032* 0.0492 FIRE: 12 13:33:06 -3390.701362* 0.0467 FIRE: 13 13:33:06 -3390.701819* 0.0429 FIRE: 14 13:33:06 -3390.702363* 0.0381 FIRE: 15 13:33:06 -3390.702948* 0.0324 FIRE: 16 13:33:06 -3390.703525* 0.0259 FIRE: 17 13:33:06 -3390.704049* 0.0189 FIRE: 18 13:33:06 -3390.704526* 0.0109 FIRE: 19 13:33:06 -3390.704896* 0.0050 FIRE: 20 13:33:06 -3390.705115* 0.0064 FIRE: 21 13:33:06 -3390.705180* 0.0136 FIRE: 22 13:33:06 -3390.705189* 0.0134 FIRE: 23 13:33:06 -3390.705207* 0.0130 FIRE: 24 13:33:06 -3390.705232* 0.0124 FIRE: 25 13:33:07 -3390.705264* 0.0117 FIRE: 26 13:33:07 -3390.705300* 0.0107 FIRE: 27 13:33:07 -3390.705340* 0.0096 FIRE: 28 13:33:07 -3390.705381* 0.0084 FIRE: 29 13:33:07 -3390.705426* 0.0069 FIRE: 30 13:33:07 -3390.705472* 0.0052 FIRE: 31 13:33:07 -3390.705517* 0.0032 FIRE: 32 13:33:07 -3390.705559* 0.0018 FIRE: 33 13:33:07 -3390.705594* 0.0020 FIRE: 34 13:33:07 -3390.705625* 0.0030 FIRE: 35 13:33:07 -3390.705654* 0.0045 FIRE: 36 13:33:07 -3390.705686* 0.0052 FIRE: 37 13:33:07 -3390.705723* 0.0051 FIRE: 38 13:33:07 -3390.705762* 0.0040 FIRE: 39 13:33:07 -3390.705791* 0.0020 FIRE: 40 13:33:07 -3390.705796* 0.0012 FIRE: 41 13:33:07 -3390.705797* 0.0011 FIRE: 42 13:33:07 -3390.705799* 0.0010 FIRE: 43 13:33:07 -3390.705801* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.881424 Iterations: 269 Function evaluations: 543 Current VFE: 0.8814236315870403 Energy of Supercell: -3395.5200000616956 Unrelaxed Cell Volume: 14648.554490090119 Current Relaxed Cell Volume: 14640.040025820575 Current Relaxation Volume: 8.514464269543168 Current Cell: [[2.44632460e+01 0.00000000e+00 0.00000000e+00] [2.77932669e-05 2.44632472e+01 0.00000000e+00] [8.18293951e-05 4.46618331e-05 2.44632457e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:32 -3390.708576* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.881424 Iterations: 284 Function evaluations: 551 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:53 -3390.708576* 0.0010 FIRE: 1 13:33:53 -3390.708577* 0.0009 FIRE: 2 13:33:53 -3390.708579* 0.0008 FIRE: 3 13:33:53 -3390.708580* 0.0006 FIRE: 4 13:33:53 -3390.708582* 0.0003 FIRE: 5 13:33:53 -3390.708583* 0.0002 FIRE: 6 13:33:53 -3390.708584* 0.0003 FIRE: 7 13:33:53 -3390.708584* 0.0004 FIRE: 8 13:33:53 -3390.708585* 0.0005 FIRE: 9 13:33:53 -3390.708585* 0.0005 FIRE: 10 13:33:53 -3390.708585* 0.0004 FIRE: 11 13:33:53 -3390.708585* 0.0004 FIRE: 12 13:33:53 -3390.708585* 0.0004 FIRE: 13 13:33:53 -3390.708585* 0.0003 FIRE: 14 13:33:53 -3390.708585* 0.0003 FIRE: 15 13:33:53 -3390.708585* 0.0002 FIRE: 16 13:33:53 -3390.708586* 0.0002 FIRE: 17 13:33:53 -3390.708586* 0.0001 FIRE: 18 13:33:53 -3390.708586* 0.0001 FIRE: 19 13:33:53 -3390.708586* 0.0002 FIRE: 20 13:33:53 -3390.708586* 0.0002 Optimization terminated successfully. Current function value: 0.881414 Iterations: 329 Function evaluations: 659 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.8814142828550757 Vacancy Formation Energy (unrelaxed): 0.9313978269647123 Unrelaxed Cell Volume: 14648.554490090119 Relaxed Cell Volume: 14640.040025820575 Relaxation Volume: 8.514464269543168 Relaxed Cell Vector: [24.46324458026974, -1.3499551677367974e-06, 24.46324527419021, -1.1407412814966384e-06, -8.719473368390195e-08, 24.463245052190608] Unrelaxed Cell Vector: [24.467987895011902, 0.0, 24.467987895011902, 0.0, 0.0, 24.467987895011902] Relaxed Cell: [[ 2.44632446e+01 0.00000000e+00 0.00000000e+00] [-1.34995517e-06 2.44632453e+01 0.00000000e+00] [-1.14074128e-06 -8.71947337e-08 2.44632451e+01]] Unrelaxed Cell: [[24.4679879 0. 0. ] [ 0. 24.4679879 0. ] [ 0. 0. 24.4679879]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9313978269658492, 0.9313978269653944, 0.9313978269647123] Formation Energy By Size: [0.8795729836996315, 0.8808940645283201, 0.8814142828550757] Relaxation Volume By Size: [8.52778387120361, 8.5090995196133, 8.514464269543168] [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: [0.93139783 0.93139783] Fitting Results: (array([9.31397827e-01, 5.96326210e-11]), 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: [0.87957298 0.88089406] Fitting Results: (array([ 0.88228012, -0.1732565 ]), 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: [8.52778387 8.50909952] Fitting Results: (array([8.48949627, 2.45040677]), 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: [0.93139783 0.93139783] Fitting Results: (array([9.31397827e-01, 2.02365939e-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: [0.88089406 0.88141428] Fitting Results: (array([ 0.88212887, -0.15435049]), 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: [8.50909952 8.51446427] Fitting Results: (array([ 8.52183343, -1.59173899]), 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: [0.93139783 0.93139783 0.93139783] Fitting Results: (array([9.31397827e-01, 9.59312572e-11]), array([7.06942608e-26]), 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: [0.87957298 0.88089406 0.88141428] Fitting Results: (array([ 0.8822136 , -0.16844874]), array([1.23985781e-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: [8.52778387 8.50909952 8.51446427] Fitting Results: (array([8.50371851, 1.42249744]), array([5.66755931e-05]), 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: [0.93139783 0.93139783 0.93139783] Fitting Results: (array([ 9.31397827e-01, 8.21545434e-10, -2.51907750e-09]), 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: [0.87957298 0.88089406 0.88141428] Fitting Results: (array([ 0.88200667, -0.072354 , -0.33360718]), 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: [8.52778387 8.50909952 8.51446427] Fitting Results: (array([ 8.54796015, -19.12276606, 71.32593725]), 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: [0.93139783 0.93139783 0.93139783] Fitting Results: (array([ 9.31397827e-01, 4.78914350e-10, -4.86939240e-09]), 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: [0.87957298 0.88089406 0.88141428] Fitting Results: (array([ 0.88204226, -0.11772942, -0.64486475]), 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: [8.52778387 8.50909952 8.51446427] Fitting Results: (array([ 8.54035124, -9.42140378, 137.87347802]), 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: [0.93139783 0.93139783 0.93139783] Fitting Results: (array([ 9.31397827e-01, 3.66365997e-10, -1.29836305e-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: [0.87957298 0.88089406 0.88141428] Fitting Results: (array([ 0.88206519, -0.13263445, -1.71945182]), 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: [8.52778387 8.50909952 8.51446427] Fitting Results: (array([ 8.53544908, -6.23467525, 367.62251929]), 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: [[0.9313978269649167, 0.9313978269637755], [0.9313978269644148], [0.9313978269628528], [0.9313978269631216], [0.9313978269632942]] Formation Energy Fits By Size: [[0.8822801165453042, 0.8821288684687513], [0.8822135959752396], [0.882006668036039], [0.8820422565981583], [0.8820651850680965]] Relaxation Volume Fits By Size: [[8.489496265485759, 8.521833431534743], [8.503718507307818], [8.547960148474989], [8.540351236884753], [8.535449080397473]] [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" 0.9313978269637755 "source-unit" "eV" "source-std-uncert-value" 9.348731964564695e-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" 4.077997982501984 "source-unit" "angstrom" } "host-b" { "source-value" 4.077997982501984 "source-unit" "angstrom" } "host-c" { "source-value" 4.077997982501984 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9300000000729054 "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" 4.077997982501984 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.077997982501984 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.077997982501984 "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" [ "Au" ] } } { "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" 0.8821288684687513 "source-unit" "eV" "source-std-uncert-value" 0.00012255751525064347 } "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" 4.077997982501984 "source-unit" "angstrom" } "host-b" { "source-value" 4.077997982501984 "source-unit" "angstrom" } "host-c" { "source-value" 4.077997982501984 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9300000000729054 "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" 4.077997982501984 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.077997982501984 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.077997982501984 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.521833431534743 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02623710484144073 } "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" 4.077997982501984 "source-unit" "angstrom" } "host-b" { "source-value" 4.077997982501984 "source-unit" "angstrom" } "host-c" { "source-value" 4.077997982501984 "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" [ "Au" ] } } ]