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: Ti hcp EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005 [2.96659843143028, 4.722420462434094] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.83299216 0. 0. ] [-7.41649608 12.84574802 0. ] [ 0. 0. 23.61210231]] Unrelaxed Cell Vector: [14.832992157151399, -7.416496078575699, 12.845748022228452, 0.0, 0.0, 23.61210231217047] Unrelaxed Cell Energy: -1213.2065630727373 Energy of Unrelaxed Cell With Vacancy: -1213.2065630727373 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:31 -1206.903647* 0.1406 FIRE: 1 13:19:31 -1206.905289* 0.1319 FIRE: 2 13:19:31 -1206.908187* 0.1152 FIRE: 3 13:19:31 -1206.911679* 0.0916 FIRE: 4 13:19:31 -1206.915014* 0.0632 FIRE: 5 13:19:31 -1206.917561* 0.0322 FIRE: 6 13:19:31 -1206.918991* 0.0254 FIRE: 7 13:19:31 -1206.919372* 0.0298 FIRE: 8 13:19:31 -1206.919407* 0.0291 FIRE: 9 13:19:31 -1206.919472* 0.0278 FIRE: 10 13:19:31 -1206.919564* 0.0259 FIRE: 11 13:19:31 -1206.919675* 0.0234 FIRE: 12 13:19:31 -1206.919795* 0.0204 FIRE: 13 13:19:31 -1206.919916* 0.0170 FIRE: 14 13:19:31 -1206.920029* 0.0134 FIRE: 15 13:19:31 -1206.920137* 0.0093 FIRE: 16 13:19:31 -1206.920229* 0.0060 FIRE: 17 13:19:31 -1206.920294* 0.0060 FIRE: 18 13:19:31 -1206.920333* 0.0095 FIRE: 19 13:19:31 -1206.920355* 0.0124 FIRE: 20 13:19:31 -1206.920374* 0.0140 FIRE: 21 13:19:31 -1206.920404* 0.0140 FIRE: 22 13:19:31 -1206.920447* 0.0122 FIRE: 23 13:19:31 -1206.920492* 0.0086 FIRE: 24 13:19:31 -1206.920520* 0.0069 FIRE: 25 13:19:31 -1206.920524* 0.0067 FIRE: 26 13:19:31 -1206.920532* 0.0063 FIRE: 27 13:19:31 -1206.920542* 0.0056 FIRE: 28 13:19:31 -1206.920553* 0.0048 FIRE: 29 13:19:31 -1206.920564* 0.0039 FIRE: 30 13:19:31 -1206.920574* 0.0029 FIRE: 31 13:19:31 -1206.920582* 0.0018 FIRE: 32 13:19:31 -1206.920587* 0.0019 FIRE: 33 13:19:31 -1206.920589* 0.0019 FIRE: 34 13:19:31 -1206.920589* 0.0016 FIRE: 35 13:19:31 -1206.920589* 0.0015 FIRE: 36 13:19:31 -1206.920589* 0.0015 FIRE: 37 13:19:31 -1206.920590* 0.0014 FIRE: 38 13:19:31 -1206.920590* 0.0013 FIRE: 39 13:19:31 -1206.920591* 0.0012 FIRE: 40 13:19:31 -1206.920592* 0.0011 FIRE: 41 13:19:32 -1206.920592* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432108 Iterations: 202 Function evaluations: 428 Current VFE: 1.4321076981475471 Energy of Supercell: -1213.2065630727373 Unrelaxed Cell Volume: 4499.070745335356 Current Relaxed Cell Volume: 4495.496982733576 Current Relaxation Volume: 3.5737626017798902 Current Cell: [[ 1.48292348e+01 0.00000000e+00 0.00000000e+00] [-7.41461697e+00 1.28424941e+01 0.00000000e+00] [ 1.05718728e-04 3.72390399e-05 2.36053037e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:39 -1206.921629* 0.0016 FIRE: 1 13:19:39 -1206.921630* 0.0015 FIRE: 2 13:19:39 -1206.921630* 0.0012 FIRE: 3 13:19:39 -1206.921631* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432106 Iterations: 276 Function evaluations: 529 Current VFE: 1.4321060237705296 Energy of Supercell: -1213.2065630727373 Unrelaxed Cell Volume: 4499.070745335356 Current Relaxed Cell Volume: 4495.495006696125 Current Relaxation Volume: 3.575738639231531 Current Cell: [[ 1.48292314e+01 0.00000000e+00 0.00000000e+00] [-7.41461584e+00 1.28424911e+01 0.00000000e+00] [-3.89107045e-07 -1.68447899e-07 2.36053042e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:49 -1206.921631* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432106 Iterations: 140 Function evaluations: 324 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:50 -1206.921631* 0.0009 FIRE: 1 13:19:50 -1206.921631* 0.0008 FIRE: 2 13:19:50 -1206.921631* 0.0007 FIRE: 3 13:19:50 -1206.921631* 0.0006 FIRE: 4 13:19:50 -1206.921631* 0.0004 FIRE: 5 13:19:50 -1206.921632* 0.0002 FIRE: 6 13:19:50 -1206.921632* 0.0003 FIRE: 7 13:19:50 -1206.921632* 0.0003 FIRE: 8 13:19:50 -1206.921632* 0.0003 FIRE: 9 13:19:50 -1206.921632* 0.0003 FIRE: 10 13:19:50 -1206.921632* 0.0002 FIRE: 11 13:19:50 -1206.921632* 0.0002 FIRE: 12 13:19:50 -1206.921632* 0.0002 FIRE: 13 13:19:50 -1206.921632* 0.0002 FIRE: 14 13:19:50 -1206.921632* 0.0001 FIRE: 15 13:19:50 -1206.921632* 0.0001 FIRE: 16 13:19:50 -1206.921632* 0.0001 FIRE: 17 13:19:50 -1206.921632* 0.0001 FIRE: 18 13:19:50 -1206.921632* 0.0001 FIRE: 19 13:19:50 -1206.921632* 0.0001 FIRE: 20 13:19:50 -1206.921632* 0.0001 Optimization terminated successfully. Current function value: 1.432105 Iterations: 208 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4321049975603728 Vacancy Formation Energy (unrelaxed): 1.4500893886706763 Unrelaxed Cell Volume: 4499.070745335356 Relaxed Cell Volume: 4495.495006696125 Relaxation Volume: 3.575738639231531 Relaxed Cell Vector: [14.829225238928704, -7.414612769936594, 12.842485622838687, -4.0048671106815687e-07, -1.724414345033562e-07, 23.605307457321448] Unrelaxed Cell Vector: [14.832992157151399, -7.416496078575699, 12.845748022228452, 0.0, 0.0, 23.61210231217047] Relaxed Cell: [[ 1.48292252e+01 0.00000000e+00 0.00000000e+00] [-7.41461277e+00 1.28424856e+01 0.00000000e+00] [-4.00486711e-07 -1.72441435e-07 2.36053075e+01]] Unrelaxed Cell: [[14.83299216 0. 0. ] [-7.41649608 12.84574802 0. ] [ 0. 0. 23.61210231]] Supercell Size: 6 Unrelaxed Cell: [[17.79959059 0. 0. ] [-8.89979529 15.41489763 0. ] [ 0. 0. 28.33452277]] Unrelaxed Cell Vector: [17.79959058858168, -8.89979529429084, 15.414897626674142, 0.0, 0.0, 28.334522774604565] Unrelaxed Cell Energy: -2096.4209409898417 Energy of Unrelaxed Cell With Vacancy: -2096.4209409898417 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:04 -2090.118025* 0.1406 FIRE: 1 13:20:04 -2090.119667* 0.1319 FIRE: 2 13:20:04 -2090.122566* 0.1152 FIRE: 3 13:20:04 -2090.126063* 0.0917 FIRE: 4 13:20:04 -2090.129412* 0.0632 FIRE: 5 13:20:04 -2090.131989* 0.0323 FIRE: 6 13:20:04 -2090.133478* 0.0254 FIRE: 7 13:20:04 -2090.133955* 0.0300 FIRE: 8 13:20:04 -2090.133993* 0.0293 FIRE: 9 13:20:04 -2090.134065* 0.0279 FIRE: 10 13:20:04 -2090.134166* 0.0260 FIRE: 11 13:20:04 -2090.134288* 0.0235 FIRE: 12 13:20:04 -2090.134421* 0.0205 FIRE: 13 13:20:04 -2090.134557* 0.0171 FIRE: 14 13:20:04 -2090.134684* 0.0134 FIRE: 15 13:20:04 -2090.134808* 0.0093 FIRE: 16 13:20:05 -2090.134915* 0.0050 FIRE: 17 13:20:05 -2090.134996* 0.0058 FIRE: 18 13:20:05 -2090.135046* 0.0094 FIRE: 19 13:20:05 -2090.135075* 0.0124 FIRE: 20 13:20:05 -2090.135097* 0.0140 FIRE: 21 13:20:05 -2090.135126* 0.0140 FIRE: 22 13:20:05 -2090.135167* 0.0121 FIRE: 23 13:20:05 -2090.135212* 0.0085 FIRE: 24 13:20:05 -2090.135244* 0.0051 FIRE: 25 13:20:05 -2090.135251* 0.0051 FIRE: 26 13:20:05 -2090.135257* 0.0049 FIRE: 27 13:20:05 -2090.135269* 0.0044 FIRE: 28 13:20:05 -2090.135283* 0.0037 FIRE: 29 13:20:05 -2090.135300* 0.0032 FIRE: 30 13:20:05 -2090.135315* 0.0027 FIRE: 31 13:20:05 -2090.135329* 0.0022 FIRE: 32 13:20:05 -2090.135339* 0.0024 FIRE: 33 13:20:05 -2090.135348* 0.0028 FIRE: 34 13:20:05 -2090.135355* 0.0028 FIRE: 35 13:20:05 -2090.135360* 0.0022 FIRE: 36 13:20:05 -2090.135363* 0.0013 FIRE: 37 13:20:05 -2090.135363* 0.0010 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432151 Iterations: 182 Function evaluations: 397 Current VFE: 1.4321514271268825 Energy of Supercell: -2096.4209409898417 Unrelaxed Cell Volume: 7774.394247939503 Current Relaxed Cell Volume: 7770.822882922587 Current Relaxation Volume: 3.571365016915479 Current Cell: [[ 1.77969730e+01 0.00000000e+00 0.00000000e+00] [-8.89848580e+00 1.54126309e+01 0.00000000e+00] [ 8.75822744e-05 6.35354324e-05 2.83298379e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:21 -2090.135963* 0.0013 FIRE: 1 13:20:21 -2090.135964* 0.0012 FIRE: 2 13:20:21 -2090.135966* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432149 Iterations: 264 Function evaluations: 509 Current VFE: 1.4321490004731459 Energy of Supercell: -2096.4209409898417 Unrelaxed Cell Volume: 7774.394247939503 Current Relaxed Cell Volume: 7770.8217361773095 Current Relaxation Volume: 3.572511762193244 Current Cell: [[ 1.77969729e+01 0.00000000e+00 0.00000000e+00] [-8.89848771e+00 1.54126297e+01 0.00000000e+00] [ 3.09460925e-08 1.06360431e-06 2.83298362e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:27 -2090.135966* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432149 Iterations: 145 Function evaluations: 336 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:35 -2090.135966* 0.0010 FIRE: 1 13:20:35 -2090.135966* 0.0009 FIRE: 2 13:20:35 -2090.135967* 0.0007 FIRE: 3 13:20:35 -2090.135969* 0.0006 FIRE: 4 13:20:35 -2090.135970* 0.0004 FIRE: 5 13:20:35 -2090.135971* 0.0004 FIRE: 6 13:20:35 -2090.135971* 0.0004 FIRE: 7 13:20:35 -2090.135971* 0.0004 FIRE: 8 13:20:35 -2090.135971* 0.0004 FIRE: 9 13:20:36 -2090.135971* 0.0004 FIRE: 10 13:20:36 -2090.135971* 0.0004 FIRE: 11 13:20:36 -2090.135971* 0.0003 FIRE: 12 13:20:36 -2090.135972* 0.0003 FIRE: 13 13:20:36 -2090.135972* 0.0003 FIRE: 14 13:20:36 -2090.135972* 0.0002 FIRE: 15 13:20:36 -2090.135972* 0.0002 FIRE: 16 13:20:36 -2090.135972* 0.0001 FIRE: 17 13:20:36 -2090.135972* 0.0001 FIRE: 18 13:20:36 -2090.135972* 0.0001 FIRE: 19 13:20:36 -2090.135972* 0.0001 FIRE: 20 13:20:36 -2090.135972* 0.0001 Optimization terminated successfully. Current function value: 1.432143 Iterations: 210 Function evaluations: 473 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.432142930835198 Vacancy Formation Energy (unrelaxed): 1.4500893886706763 Unrelaxed Cell Volume: 7774.394247939503 Relaxed Cell Volume: 7770.8217361773095 Relaxation Volume: 3.572511762193244 Relaxed Cell Vector: [17.796967251076268, -8.898483427335693, 15.412625959048157, 3.109337362987124e-08, 1.0867232274119822e-06, 28.329829892322152] Unrelaxed Cell Vector: [17.79959058858168, -8.89979529429084, 15.414897626674142, 0.0, 0.0, 28.334522774604565] Relaxed Cell: [[ 1.77969673e+01 0.00000000e+00 0.00000000e+00] [-8.89848343e+00 1.54126260e+01 0.00000000e+00] [ 3.10933736e-08 1.08672323e-06 2.83298299e+01]] Unrelaxed Cell: [[17.79959059 0. 0. ] [-8.89979529 15.41489763 0. ] [ 0. 0. 28.33452277]] Supercell Size: 7 Unrelaxed Cell: [[ 20.76618902 0. 0. ] [-10.38309451 17.98404723 0. ] [ 0. 0. 33.05694324]] Unrelaxed Cell Vector: [20.766189020011957, -10.383094510005979, 17.98404723111983, 0.0, 0.0, 33.05694323703866] Unrelaxed Cell Energy: -3329.0388090716397 Energy of Unrelaxed Cell With Vacancy: -3329.0388090716397 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:45 -3322.735893* 0.1406 FIRE: 1 13:20:45 -3322.737535* 0.1319 FIRE: 2 13:20:45 -3322.740434* 0.1152 FIRE: 3 13:20:45 -3322.743931* 0.0917 FIRE: 4 13:20:45 -3322.747281* 0.0632 FIRE: 5 13:20:45 -3322.749861* 0.0323 FIRE: 6 13:20:45 -3322.751359* 0.0254 FIRE: 7 13:20:45 -3322.751856* 0.0300 FIRE: 8 13:20:45 -3322.751895* 0.0293 FIRE: 9 13:20:45 -3322.751970* 0.0280 FIRE: 10 13:20:45 -3322.752075* 0.0260 FIRE: 11 13:20:45 -3322.752202* 0.0235 FIRE: 12 13:20:45 -3322.752342* 0.0205 FIRE: 13 13:20:45 -3322.752485* 0.0171 FIRE: 14 13:20:45 -3322.752622* 0.0134 FIRE: 15 13:20:45 -3322.752756* 0.0093 FIRE: 16 13:20:45 -3322.752877* 0.0053 FIRE: 17 13:20:45 -3322.752974* 0.0058 FIRE: 18 13:20:45 -3322.753042* 0.0094 FIRE: 19 13:20:45 -3322.753088* 0.0124 FIRE: 20 13:20:45 -3322.753126* 0.0140 FIRE: 21 13:20:45 -3322.753167* 0.0139 FIRE: 22 13:20:45 -3322.753214* 0.0120 FIRE: 23 13:20:45 -3322.753256* 0.0083 FIRE: 24 13:20:45 -3322.753278* 0.0051 FIRE: 25 13:20:45 -3322.753283* 0.0049 FIRE: 26 13:20:45 -3322.753293* 0.0045 FIRE: 27 13:20:45 -3322.753307* 0.0040 FIRE: 28 13:20:45 -3322.753323* 0.0034 FIRE: 29 13:20:45 -3322.753340* 0.0026 FIRE: 30 13:20:45 -3322.753355* 0.0021 FIRE: 31 13:20:45 -3322.753369* 0.0020 FIRE: 32 13:20:45 -3322.753381* 0.0023 FIRE: 33 13:20:45 -3322.753391* 0.0023 FIRE: 34 13:20:45 -3322.753399* 0.0019 FIRE: 35 13:20:45 -3322.753405* 0.0021 FIRE: 36 13:20:45 -3322.753409* 0.0021 FIRE: 37 13:20:45 -3322.753411* 0.0019 FIRE: 38 13:20:45 -3322.753412* 0.0018 FIRE: 39 13:20:45 -3322.753413* 0.0017 FIRE: 40 13:20:45 -3322.753414* 0.0016 FIRE: 41 13:20:45 -3322.753416* 0.0015 FIRE: 42 13:20:45 -3322.753417* 0.0013 FIRE: 43 13:20:45 -3322.753419* 0.0011 FIRE: 44 13:20:45 -3322.753421* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432182 Iterations: 300 Function evaluations: 549 Current VFE: 1.4321818167231868 Energy of Supercell: -3329.0388090716397 Unrelaxed Cell Volume: 12345.45012520023 Current Relaxed Cell Volume: 12341.87267922394 Current Relaxation Volume: 3.577445976290619 Current Cell: [[ 2.07642591e+01 0.00000000e+00 0.00000000e+00] [-1.03821288e+01 1.79823771e+01 0.00000000e+00] [ 5.06050981e-05 3.80566100e-05 3.30535051e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:02 -3322.753801* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.432182 Iterations: 244 Function evaluations: 492 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:19 -3322.753801* 0.0009 FIRE: 1 13:21:19 -3322.753801* 0.0009 FIRE: 2 13:21:19 -3322.753802* 0.0008 FIRE: 3 13:21:19 -3322.753803* 0.0007 FIRE: 4 13:21:19 -3322.753804* 0.0006 FIRE: 5 13:21:19 -3322.753805* 0.0004 FIRE: 6 13:21:19 -3322.753806* 0.0003 FIRE: 7 13:21:19 -3322.753807* 0.0003 FIRE: 8 13:21:19 -3322.753808* 0.0003 FIRE: 9 13:21:19 -3322.753809* 0.0004 FIRE: 10 13:21:19 -3322.753810* 0.0003 FIRE: 11 13:21:19 -3322.753811* 0.0002 FIRE: 12 13:21:19 -3322.753812* 0.0002 FIRE: 13 13:21:19 -3322.753812* 0.0002 FIRE: 14 13:21:19 -3322.753812* 0.0004 FIRE: 15 13:21:19 -3322.753812* 0.0004 FIRE: 16 13:21:19 -3322.753812* 0.0004 FIRE: 17 13:21:20 -3322.753812* 0.0003 FIRE: 18 13:21:20 -3322.753812* 0.0002 FIRE: 19 13:21:20 -3322.753812* 0.0001 FIRE: 20 13:21:20 -3322.753812* 0.0001 Optimization terminated successfully. Current function value: 1.432171 Iterations: 300 Function evaluations: 616 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4321705699821905 Vacancy Formation Energy (unrelaxed): 1.450089388667493 Unrelaxed Cell Volume: 12345.45012520023 Relaxed Cell Volume: 12341.87267922394 Relaxation Volume: 3.577445976290619 Relaxed Cell Vector: [20.76425836858251, -10.382127573333015, 17.982376156385662, -1.4720532184354285e-08, 9.787644162671956e-07, 33.053504041895195] Unrelaxed Cell Vector: [20.766189020011957, -10.383094510005979, 17.98404723111983, 0.0, 0.0, 33.05694323703866] Relaxed Cell: [[ 2.07642584e+01 0.00000000e+00 0.00000000e+00] [-1.03821276e+01 1.79823762e+01 0.00000000e+00] [-1.47205322e-08 9.78764416e-07 3.30535040e+01]] Unrelaxed Cell: [[ 20.76618902 0. 0. ] [-10.38309451 17.98404723 0. ] [ 0. 0. 33.05694324]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.4500893886706763, 1.4500893886706763, 1.450089388667493] Formation Energy By Size: [1.4321049975603728, 1.432142930835198, 1.4321705699821905] Relaxation Volume By Size: [3.575738639231531, 3.572511762193244, 3.577445976290619] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.45008939 1.45008939] Fitting Results: (array([1.45008939e+00, 1.61929587e-18]), 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: [1.432105 1.43214293] Fitting Results: (array([ 1.43219504, -0.01125493]), 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: [3.57573864 3.57251176] Fitting Results: (array([3.56807924, 0.95742506]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.45008939 1.45008939] Fitting Results: (array([1.45008939e+00, 1.85698681e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.43214293 1.43217057] Fitting Results: (array([ 1.43221758, -0.01612385]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.57251176 3.57744598] Fitting Results: (array([ 3.58583803, -2.87847287]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.45008939 1.45008939 1.45008939] Fitting Results: (array([1.45008939e+00, 5.38984631e-10]), array([2.86698435e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.432105 1.43214293 1.43217057] Fitting Results: (array([ 1.43220514, -0.0126682 ]), array([1.97080054e-11]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.57573864 3.57251176 3.57744598] Fitting Results: (array([ 3.57604046, -0.15599799]), array([1.22323761e-05]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.45008939 1.45008939 1.45008939] Fitting Results: (array([ 1.45008939e+00, 1.18168906e-08, -4.80778698e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.432105 1.43214293 1.43217057] Fitting Results: (array([ 1.43224121, -0.04223724, 0.12605321]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.57573864 3.57251176 3.57744598] Fitting Results: (array([ 3.60445611, -23.45145437, 99.30885368]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.45008939 1.45008939 1.45008939] Fitting Results: (array([ 1.45008939e+00, 6.40043225e-09, -1.12706854e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.432105 1.43214293 1.43217057] Fitting Results: (array([ 1.43223473, -0.02803607, 0.29550103]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.57573864 3.57251176 3.57744598] Fitting Results: (array([ 3.59934737, -12.26330736, 232.805415 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.45008939 1.45008939 1.45008939] Fitting Results: (array([ 1.45008939e+00, 4.61272693e-09, -3.65234613e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.432105 1.43214293 1.43217057] Fitting Results: (array([ 1.4322305 , -0.02334896, 0.95759221]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.57573864 3.57251176 3.57744598] Fitting Results: (array([ 3.59602082, -8.57065277, 754.4225844 ]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[1.4500893886706765, 1.450089388662079], [1.4500893886668227], [1.4500893886530652], [1.450089388655539], [1.45008938865715]] Formation Energy Fits By Size: [[1.4321950369819367, 1.4322175782951856], [1.4322051421979312], [1.4322412103171402], [1.4322347257652033], [1.4322305033601224]] Relaxation Volume Fits By Size: [[3.5680792387890046, 3.5858380254641067], [3.576040459733438], [3.604456108268649], [3.599347365345688], [3.596020815988823]] [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" 1.450089388662079 "source-unit" "eV" "source-std-uncert-value" 1.1246740996288255e-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" [ "hcp" ] } "host-a" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "host-b" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "host-c" { "source-value" 4.722420462434094 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.852826252291407 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.722420462434094 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" 1.4322175782951856 "source-unit" "eV" "source-std-uncert-value" 2.617177190606038e-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" [ "hcp" ] } "host-a" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "host-b" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "host-c" { "source-value" 4.722420462434094 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.852826252291407 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.722420462434094 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.5858380254641067 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018679683938516486 } "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" [ "hcp" ] } "host-a" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "host-b" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "host-c" { "source-value" 4.722420462434094 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } ]