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: Cu fcc MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 [3.6150126680731782] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46005067 0. 0. ] [ 0. 14.46005067 0. ] [ 0. 0. 14.46005067]] Unrelaxed Cell Vector: [14.460050672292713, 0.0, 14.460050672292713, 0.0, 0.0, 14.460050672292713] Unrelaxed Cell Energy: -906.2400000663586 Energy of Unrelaxed Cell With Vacancy: -906.2400000663586 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:47 -900.379272* 0.2587 FIRE: 1 19:10:47 -900.387871* 0.2362 FIRE: 2 19:10:47 -900.401901* 0.1934 FIRE: 3 19:10:47 -900.416367* 0.1347 FIRE: 4 19:10:47 -900.426553* 0.0659 FIRE: 5 19:10:47 -900.430120* 0.0451 FIRE: 6 19:10:47 -900.430286* 0.0441 FIRE: 7 19:10:47 -900.430602* 0.0419 FIRE: 8 19:10:47 -900.431038* 0.0387 FIRE: 9 19:10:47 -900.431551* 0.0347 FIRE: 10 19:10:47 -900.432096* 0.0299 FIRE: 11 19:10:47 -900.432626* 0.0246 FIRE: 12 19:10:47 -900.433106* 0.0189 FIRE: 13 19:10:47 -900.433547* 0.0142 FIRE: 14 19:10:47 -900.433916* 0.0169 FIRE: 15 19:10:47 -900.434204* 0.0185 FIRE: 16 19:10:47 -900.434433* 0.0184 FIRE: 17 19:10:47 -900.434641* 0.0161 FIRE: 18 19:10:47 -900.434837* 0.0111 FIRE: 19 19:10:47 -900.434979* 0.0084 FIRE: 20 19:10:47 -900.434985* 0.0069 FIRE: 21 19:10:47 -900.434997* 0.0068 FIRE: 22 19:10:47 -900.435019* 0.0064 FIRE: 23 19:10:47 -900.435050* 0.0059 FIRE: 24 19:10:47 -900.435088* 0.0052 FIRE: 25 19:10:47 -900.435129* 0.0049 FIRE: 26 19:10:47 -900.435171* 0.0046 FIRE: 27 19:10:47 -900.435211* 0.0043 FIRE: 28 19:10:47 -900.435250* 0.0038 FIRE: 29 19:10:47 -900.435284* 0.0032 FIRE: 30 19:10:47 -900.435309* 0.0024 FIRE: 31 19:10:47 -900.435319* 0.0014 FIRE: 32 19:10:47 -900.435313* 0.0017 FIRE: 33 19:10:47 -900.435314* 0.0016 FIRE: 34 19:10:47 -900.435314* 0.0016 FIRE: 35 19:10:47 -900.435315* 0.0015 FIRE: 36 19:10:47 -900.435317* 0.0014 FIRE: 37 19:10:47 -900.435318* 0.0012 FIRE: 38 19:10:47 -900.435319* 0.0011 FIRE: 39 19:10:47 -900.435321* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.264086 Iterations: 388 Function evaluations: 713 Current VFE: 2.2640860744871816 Energy of Supercell: -906.2400000663586 Unrelaxed Cell Volume: 3023.496321563661 Current Relaxed Cell Volume: 3021.478043165602 Current Relaxation Volume: 2.01827839805901 Current Cell: [[ 1.44568328e+01 0.00000000e+00 0.00000000e+00] [ 1.88216361e-05 1.44568320e+01 0.00000000e+00] [ 1.24104438e-05 -1.48248807e-06 1.44568326e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:12 -900.435914* 0.0013 FIRE: 1 19:11:12 -900.435915* 0.0012 FIRE: 2 19:11:12 -900.435916* 0.0011 FIRE: 3 19:11:12 -900.435918* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.264082 Iterations: 238 Function evaluations: 460 Current VFE: 2.2640818209321196 Energy of Supercell: -906.2400000663586 Unrelaxed Cell Volume: 3023.496321563661 Current Relaxed Cell Volume: 3021.4763898943543 Current Relaxation Volume: 2.0199316693065157 Current Cell: [[ 1.44568299e+01 0.00000000e+00 0.00000000e+00] [ 9.07719599e-08 1.44568297e+01 0.00000000e+00] [ 3.17453107e-07 -3.10432651e-06 1.44568298e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:28 -900.435918* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.264082 Iterations: 114 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:37 -900.435918* 0.0009 FIRE: 1 19:11:37 -900.435919* 0.0009 FIRE: 2 19:11:37 -900.435919* 0.0008 FIRE: 3 19:11:37 -900.435920* 0.0007 FIRE: 4 19:11:37 -900.435921* 0.0005 FIRE: 5 19:11:37 -900.435921* 0.0003 FIRE: 6 19:11:37 -900.435922* 0.0001 FIRE: 7 19:11:37 -900.435922* 0.0001 FIRE: 8 19:11:37 -900.435922* 0.0001 FIRE: 9 19:11:37 -900.435922* 0.0001 FIRE: 10 19:11:37 -900.435922* 0.0001 FIRE: 11 19:11:37 -900.435922* 0.0001 FIRE: 12 19:11:37 -900.435922* 0.0001 FIRE: 13 19:11:37 -900.435922* 0.0001 FIRE: 14 19:11:37 -900.435922* 0.0001 FIRE: 15 19:11:38 -900.435922* 0.0001 FIRE: 16 19:11:38 -900.435922* 0.0001 FIRE: 17 19:11:38 -900.435922* 0.0000 FIRE: 18 19:11:38 -900.435922* 0.0000 FIRE: 19 19:11:38 -900.435922* 0.0000 FIRE: 20 19:11:38 -900.435922* 0.0000 Optimization terminated successfully. Current function value: 2.264078 Iterations: 183 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.264078366725016 Vacancy Formation Energy (unrelaxed): 2.320727970382677 Unrelaxed Cell Volume: 3023.496321563661 Relaxed Cell Volume: 3021.4763898943543 Relaxation Volume: 2.0199316693065157 Relaxed Cell Vector: [14.456823393347864, 9.067918062390441e-08, 14.456823067550715, 3.2349247090996067e-07, -3.115639432353247e-06, 14.456823371566127] Unrelaxed Cell Vector: [14.460050672292713, 0.0, 14.460050672292713, 0.0, 0.0, 14.460050672292713] Relaxed Cell: [[ 1.44568234e+01 0.00000000e+00 0.00000000e+00] [ 9.06791806e-08 1.44568231e+01 0.00000000e+00] [ 3.23492471e-07 -3.11563943e-06 1.44568234e+01]] Unrelaxed Cell: [[14.46005067 0. 0. ] [ 0. 14.46005067 0. ] [ 0. 0. 14.46005067]] Supercell Size: 5 Unrelaxed Cell: [[18.07506334 0. 0. ] [ 0. 18.07506334 0. ] [ 0. 0. 18.07506334]] Unrelaxed Cell Vector: [18.07506334036589, 0.0, 18.07506334036589, 0.0, 0.0, 18.07506334036589] Unrelaxed Cell Energy: -1770.0000001295275 Energy of Unrelaxed Cell With Vacancy: -1770.0000001295275 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:50 -1764.139272* 0.2587 FIRE: 1 19:11:50 -1764.147872* 0.2362 FIRE: 2 19:11:50 -1764.161901* 0.1934 FIRE: 3 19:11:50 -1764.176367* 0.1347 FIRE: 4 19:11:50 -1764.186553* 0.0659 FIRE: 5 19:11:50 -1764.190119* 0.0451 FIRE: 6 19:11:50 -1764.190286* 0.0441 FIRE: 7 19:11:50 -1764.190602* 0.0419 FIRE: 8 19:11:50 -1764.191038* 0.0387 FIRE: 9 19:11:50 -1764.191551* 0.0347 FIRE: 10 19:11:50 -1764.192097* 0.0299 FIRE: 11 19:11:50 -1764.192628* 0.0246 FIRE: 12 19:11:50 -1764.193108* 0.0189 FIRE: 13 19:11:50 -1764.193549* 0.0142 FIRE: 14 19:11:50 -1764.193917* 0.0169 FIRE: 15 19:11:50 -1764.194202* 0.0185 FIRE: 16 19:11:50 -1764.194425* 0.0184 FIRE: 17 19:11:50 -1764.194623* 0.0160 FIRE: 18 19:11:50 -1764.194815* 0.0111 FIRE: 19 19:11:50 -1764.194968* 0.0087 FIRE: 20 19:11:50 -1764.195015* 0.0058 FIRE: 21 19:11:50 -1764.195028* 0.0057 FIRE: 22 19:11:50 -1764.195055* 0.0055 FIRE: 23 19:11:50 -1764.195091* 0.0053 FIRE: 24 19:11:50 -1764.195136* 0.0051 FIRE: 25 19:11:50 -1764.195185* 0.0049 FIRE: 26 19:11:50 -1764.195234* 0.0047 FIRE: 27 19:11:50 -1764.195281* 0.0043 FIRE: 28 19:11:50 -1764.195328* 0.0039 FIRE: 29 19:11:50 -1764.195369* 0.0033 FIRE: 30 19:11:50 -1764.195402* 0.0025 FIRE: 31 19:11:51 -1764.195422* 0.0017 FIRE: 32 19:11:51 -1764.195429* 0.0016 FIRE: 33 19:11:51 -1764.195429* 0.0016 FIRE: 34 19:11:51 -1764.195431* 0.0015 FIRE: 35 19:11:51 -1764.195433* 0.0015 FIRE: 36 19:11:51 -1764.195435* 0.0014 FIRE: 37 19:11:51 -1764.195438* 0.0013 FIRE: 38 19:11:51 -1764.195441* 0.0012 FIRE: 39 19:11:51 -1764.195444* 0.0011 FIRE: 40 19:11:51 -1764.195448* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.264250 Iterations: 451 Function evaluations: 799 Current VFE: 2.2642498414056718 Energy of Supercell: -1770.0000001295275 Unrelaxed Cell Volume: 5905.266253054029 Current Relaxed Cell Volume: 5903.254860509686 Current Relaxation Volume: 2.0113925443429252 Current Cell: [[ 1.80730103e+01 0.00000000e+00 0.00000000e+00] [-2.94199821e-07 1.80730111e+01 0.00000000e+00] [-3.14743482e-07 7.78426428e-08 1.80730114e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:25 -1764.195750* 0.0010 FIRE: 1 19:12:25 -1764.195752* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.264249 Iterations: 119 Function evaluations: 284 Current VFE: 2.264248548808837 Energy of Supercell: -1770.0000001295275 Unrelaxed Cell Volume: 5905.266253054029 Current Relaxed Cell Volume: 5903.25450594378 Current Relaxation Volume: 2.0117471102494164 Current Cell: [[ 1.80730107e+01 0.00000000e+00 0.00000000e+00] [-2.94914687e-07 1.80730102e+01 0.00000000e+00] [-3.20754955e-07 7.85715279e-08 1.80730108e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:30 -1764.195752* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.264249 Iterations: 100 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:41 -1764.195752* 0.0010 FIRE: 1 19:12:41 -1764.195753* 0.0010 FIRE: 2 19:12:41 -1764.195755* 0.0009 FIRE: 3 19:12:41 -1764.195758* 0.0008 FIRE: 4 19:12:41 -1764.195761* 0.0007 FIRE: 5 19:12:41 -1764.195763* 0.0005 FIRE: 6 19:12:41 -1764.195766* 0.0004 FIRE: 7 19:12:41 -1764.195768* 0.0004 FIRE: 8 19:12:41 -1764.195769* 0.0004 FIRE: 9 19:12:41 -1764.195771* 0.0004 FIRE: 10 19:12:41 -1764.195772* 0.0005 FIRE: 11 19:12:41 -1764.195773* 0.0005 FIRE: 12 19:12:41 -1764.195773* 0.0003 FIRE: 13 19:12:41 -1764.195773* 0.0003 FIRE: 14 19:12:41 -1764.195773* 0.0003 FIRE: 15 19:12:41 -1764.195773* 0.0002 FIRE: 16 19:12:41 -1764.195773* 0.0002 FIRE: 17 19:12:41 -1764.195773* 0.0001 FIRE: 18 19:12:41 -1764.195773* 0.0001 FIRE: 19 19:12:41 -1764.195773* 0.0001 FIRE: 20 19:12:41 -1764.195773* 0.0001 Optimization terminated successfully. Current function value: 2.264227 Iterations: 187 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.2642269801549446 Vacancy Formation Energy (unrelaxed): 2.320727970383359 Unrelaxed Cell Volume: 5905.266253054029 Relaxed Cell Volume: 5903.25450594378 Relaxation Volume: 2.0117471102494164 Relaxed Cell Vector: [18.073002664360242, -2.9064051776601883e-07, 18.07300272739515, -3.2476260900587247e-07, 8.08833061546568e-08, 18.073002110969256] Unrelaxed Cell Vector: [18.07506334036589, 0.0, 18.07506334036589, 0.0, 0.0, 18.07506334036589] Relaxed Cell: [[ 1.80730027e+01 0.00000000e+00 0.00000000e+00] [-2.90640518e-07 1.80730027e+01 0.00000000e+00] [-3.24762609e-07 8.08833062e-08 1.80730021e+01]] Unrelaxed Cell: [[18.07506334 0. 0. ] [ 0. 18.07506334 0. ] [ 0. 0. 18.07506334]] Supercell Size: 6 Unrelaxed Cell: [[21.69007601 0. 0. ] [ 0. 21.69007601 0. ] [ 0. 0. 21.69007601]] Unrelaxed Cell Vector: [21.69007600843907, 0.0, 21.69007600843907, 0.0, 0.0, 21.69007600843907] Unrelaxed Cell Energy: -3058.5600002239644 Energy of Unrelaxed Cell With Vacancy: -3058.5600002239644 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:01 -3052.699272* 0.2587 FIRE: 1 19:13:01 -3052.707872* 0.2362 FIRE: 2 19:13:01 -3052.721901* 0.1934 FIRE: 3 19:13:01 -3052.736367* 0.1347 FIRE: 4 19:13:01 -3052.746553* 0.0659 FIRE: 5 19:13:01 -3052.750119* 0.0451 FIRE: 6 19:13:01 -3052.750286* 0.0441 FIRE: 7 19:13:01 -3052.750602* 0.0419 FIRE: 8 19:13:01 -3052.751038* 0.0387 FIRE: 9 19:13:01 -3052.751552* 0.0347 FIRE: 10 19:13:01 -3052.752097* 0.0299 FIRE: 11 19:13:01 -3052.752628* 0.0246 FIRE: 12 19:13:02 -3052.753108* 0.0189 FIRE: 13 19:13:02 -3052.753549* 0.0142 FIRE: 14 19:13:02 -3052.753917* 0.0169 FIRE: 15 19:13:02 -3052.754202* 0.0185 FIRE: 16 19:13:02 -3052.754425* 0.0184 FIRE: 17 19:13:02 -3052.754624* 0.0160 FIRE: 18 19:13:02 -3052.754814* 0.0111 FIRE: 19 19:13:02 -3052.754965* 0.0087 FIRE: 20 19:13:02 -3052.755008* 0.0058 FIRE: 21 19:13:02 -3052.755022* 0.0057 FIRE: 22 19:13:02 -3052.755048* 0.0055 FIRE: 23 19:13:02 -3052.755086* 0.0053 FIRE: 24 19:13:02 -3052.755131* 0.0051 FIRE: 25 19:13:02 -3052.755181* 0.0049 FIRE: 26 19:13:02 -3052.755233* 0.0047 FIRE: 27 19:13:02 -3052.755282* 0.0043 FIRE: 28 19:13:02 -3052.755332* 0.0039 FIRE: 29 19:13:02 -3052.755378* 0.0033 FIRE: 30 19:13:02 -3052.755416* 0.0025 FIRE: 31 19:13:02 -3052.755443* 0.0014 FIRE: 32 19:13:02 -3052.755456* 0.0016 FIRE: 33 19:13:02 -3052.755457* 0.0024 FIRE: 34 19:13:02 -3052.755458* 0.0024 FIRE: 35 19:13:02 -3052.755460* 0.0023 FIRE: 36 19:13:02 -3052.755464* 0.0022 FIRE: 37 19:13:02 -3052.755468* 0.0021 FIRE: 38 19:13:02 -3052.755472* 0.0019 FIRE: 39 19:13:02 -3052.755477* 0.0017 FIRE: 40 19:13:02 -3052.755482* 0.0015 FIRE: 41 19:13:02 -3052.755488* 0.0014 FIRE: 42 19:13:02 -3052.755494* 0.0014 FIRE: 43 19:13:02 -3052.755499* 0.0013 FIRE: 44 19:13:02 -3052.755504* 0.0011 FIRE: 45 19:13:02 -3052.755509* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.264316 Iterations: 383 Function evaluations: 682 Current VFE: 2.264316134245746 Energy of Supercell: -3058.5600002239644 Unrelaxed Cell Volume: 10204.300085277371 Current Relaxed Cell Volume: 10202.289503999977 Current Relaxation Volume: 2.0105812773945217 Current Cell: [[ 2.16886520e+01 0.00000000e+00 0.00000000e+00] [-4.74330142e-07 2.16886515e+01 0.00000000e+00] [-4.20830823e-08 -1.00247913e-06 2.16886506e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:13:42 -3052.755684* 0.0011 FIRE: 1 19:13:42 -3052.755685* 0.0010 FIRE: 2 19:13:42 -3052.755686* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.264314 Iterations: 116 Function evaluations: 290 Current VFE: 2.2643138549888135 Energy of Supercell: -3058.5600002239644 Unrelaxed Cell Volume: 10204.300085277371 Current Relaxed Cell Volume: 10202.288899158113 Current Relaxation Volume: 2.0111861192581273 Current Cell: [[ 2.16886512e+01 0.00000000e+00 0.00000000e+00] [-4.85044202e-07 2.16886506e+01 0.00000000e+00] [-4.30340140e-08 -9.78334146e-07 2.16886510e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:00 -3052.755686* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.264314 Iterations: 108 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:14:18 -3052.755686* 0.0009 FIRE: 1 19:14:18 -3052.755687* 0.0008 FIRE: 2 19:14:18 -3052.755688* 0.0007 FIRE: 3 19:14:18 -3052.755690* 0.0005 FIRE: 4 19:14:19 -3052.755692* 0.0003 FIRE: 5 19:14:19 -3052.755694* 0.0004 FIRE: 6 19:14:19 -3052.755696* 0.0004 FIRE: 7 19:14:19 -3052.755699* 0.0004 FIRE: 8 19:14:19 -3052.755702* 0.0003 FIRE: 9 19:14:19 -3052.755704* 0.0002 FIRE: 10 19:14:19 -3052.755707* 0.0002 FIRE: 11 19:14:19 -3052.755709* 0.0001 FIRE: 12 19:14:19 -3052.755710* 0.0002 FIRE: 13 19:14:19 -3052.755710* 0.0001 FIRE: 14 19:14:19 -3052.755710* 0.0001 FIRE: 15 19:14:19 -3052.755710* 0.0001 FIRE: 16 19:14:19 -3052.755710* 0.0001 FIRE: 17 19:14:19 -3052.755710* 0.0001 FIRE: 18 19:14:20 -3052.755710* 0.0001 FIRE: 19 19:14:20 -3052.755710* 0.0000 FIRE: 20 19:14:20 -3052.755710* 0.0000 Optimization terminated successfully. Current function value: 2.264290 Iterations: 168 Function evaluations: 412 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.2642901883218656 Vacancy Formation Energy (unrelaxed): 2.3207279703847234 Unrelaxed Cell Volume: 10204.300085277371 Relaxed Cell Volume: 10202.288899158113 Relaxation Volume: 2.0111861192581273 Relaxed Cell Vector: [21.68864598622004, -4.960695738972139e-07, 21.688646660810434, -4.2380617077566845e-08, -9.901561334401622e-07, 21.68864601988004] Unrelaxed Cell Vector: [21.69007600843907, 0.0, 21.69007600843907, 0.0, 0.0, 21.69007600843907] Relaxed Cell: [[ 2.16886460e+01 0.00000000e+00 0.00000000e+00] [-4.96069574e-07 2.16886467e+01 0.00000000e+00] [-4.23806171e-08 -9.90156133e-07 2.16886460e+01]] Unrelaxed Cell: [[21.69007601 0. 0. ] [ 0. 21.69007601 0. ] [ 0. 0. 21.69007601]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.320727970382677, 2.320727970383359, 2.3207279703847234] Formation Energy By Size: [2.264078366725016, 2.2642269801549446, 2.2642901883218656] Relaxation Volume By Size: [2.0199316693065157, 2.0117471102494164, 2.0111861192581273] [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: [2.32072797 2.32072797] Fitting Results: (array([ 2.32072797e+00, -8.94489470e-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: [2.26407837 2.26422698] Fitting Results: (array([ 2.2643829 , -0.01949029]), 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: [2.01993167 2.01174711] Fitting Results: (array([2.00316003, 1.07338479]), 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: [2.32072797 2.32072797] Fitting Results: (array([ 2.32072797e+00, -4.04918215e-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: [2.26422698 2.26429019] Fitting Results: (array([ 2.26437701, -0.01875407]), 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: [2.01174711 2.01118612] Fitting Results: (array([2.01041553, 0.16644788]), 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: [2.32072797 2.32072797 2.32072797] Fitting Results: (array([ 2.32072797e+00, -1.69671456e-10]), array([3.44794448e-25]), 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: [2.26407837 2.26422698 2.26429019] Fitting Results: (array([ 2.26438031, -0.01930307]), array([1.88009908e-12]), 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: [2.01993167 2.01174711 2.01118612] Fitting Results: (array([2.00635108, 0.84275261]), array([2.85316111e-06]), 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: [2.32072797 2.32072797 2.32072797] Fitting Results: (array([ 2.32072797e+00, -1.77215584e-09, 5.56326288e-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: [2.26407837 2.26422698 2.26429019] Fitting Results: (array([ 2.26437225, -0.01556107, -0.01299092]), 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: [2.01993167 2.01174711 2.01118612] Fitting Results: (array([ 2.01627758, -3.76699159, 16.00341244]), 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: [2.32072797 2.32072797 2.32072797] Fitting Results: (array([ 2.32072797e+00, -1.01547137e-09, 1.07538216e-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: [2.26407837 2.26422698 2.26429019] Fitting Results: (array([ 2.26437364, -0.01732802, -0.02511152]), 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: [2.01993167 2.01174711 2.01118612] Fitting Results: (array([ 2.01457037, -1.59029532, 30.93469527]), 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: [2.32072797 2.32072797 2.32072797] Fitting Results: (array([ 2.32072797e+00, -7.66913727e-10, 2.86737307e-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: [2.26407837 2.26422698 2.26429019] Fitting Results: (array([ 2.26437453, -0.01790843, -0.06695676]), 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: [2.01993167 2.01174711 2.01118612] Fitting Results: (array([ 2.01347047, -0.87528851, 82.483526 ]), 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: [[2.3207279703840733, 2.3207279703865984], [2.3207279703851844], [2.3207279703886363], [2.320727970388043], [2.320727970387659]] Formation Energy Fits By Size: [[2.264382902442081, 2.264377012726977], [2.2643803120805037], [2.2643722541492104], [2.26437363999488], [2.264374532846932]] Relaxation Volume Fits By Size: [[2.0031600318944256, 2.0104155272371265], [2.006351078665389], [2.0162775830769224], [2.0145703703136792], [2.013470472644577]] [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" 2.3207279703865984 "source-unit" "eV" "source-std-uncert-value" 2.366666694797468e-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" 3.6150126680731782 "source-unit" "angstrom" } "host-b" { "source-value" 3.6150126680731782 "source-unit" "angstrom" } "host-c" { "source-value" 3.6150126680731782 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.540000000259163 "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" 3.6150126680731782 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6150126680731782 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6150126680731782 "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" [ "Cu" ] } } { "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" 2.264377012726977 "source-unit" "eV" "source-std-uncert-value" 2.4140322839310426e-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" 3.6150126680731782 "source-unit" "angstrom" } "host-b" { "source-value" 3.6150126680731782 "source-unit" "angstrom" } "host-c" { "source-value" 3.6150126680731782 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.540000000259163 "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" 3.6150126680731782 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6150126680731782 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6150126680731782 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.0104155272371265 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008864759659929125 } "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" 3.6150126680731782 "source-unit" "angstrom" } "host-b" { "source-value" 3.6150126680731782 "source-unit" "angstrom" } "host-c" { "source-value" 3.6150126680731782 "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" [ "Cu" ] } } ]