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 EAM_Dynamo_AcklandTichyVitek_1987_Cu__MO_179025990738_005 [3.615000084042549] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46000034 0. 0. ] [ 0. 14.46000034 0. ] [ 0. 0. 14.46000034]] Unrelaxed Cell Vector: [14.460000336170197, 0.0, 14.460000336170197, 0.0, 0.0, 14.460000336170197] Unrelaxed Cell Energy: -900.9543756710138 Energy of Unrelaxed Cell With Vacancy: -900.9543756710138 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:28 -896.215399* 0.1228 FIRE: 1 18:33:28 -896.218026* 0.1163 FIRE: 2 18:33:28 -896.222755* 0.1035 FIRE: 3 18:33:28 -896.228638* 0.0846 FIRE: 4 18:33:28 -896.234508* 0.0606 FIRE: 5 18:33:28 -896.239256* 0.0328 FIRE: 6 18:33:28 -896.242148* 0.0226 FIRE: 7 18:33:28 -896.243138* 0.0222 FIRE: 8 18:33:28 -896.243206* 0.0216 FIRE: 9 18:33:28 -896.243338* 0.0204 FIRE: 10 18:33:28 -896.243525* 0.0187 FIRE: 11 18:33:28 -896.243753* 0.0165 FIRE: 12 18:33:28 -896.244007* 0.0147 FIRE: 13 18:33:28 -896.244272* 0.0130 FIRE: 14 18:33:28 -896.244532* 0.0112 FIRE: 15 18:33:28 -896.244797* 0.0104 FIRE: 16 18:33:28 -896.245046* 0.0095 FIRE: 17 18:33:28 -896.245259* 0.0083 FIRE: 18 18:33:28 -896.245422* 0.0090 FIRE: 19 18:33:28 -896.245539* 0.0122 FIRE: 20 18:33:28 -896.245626* 0.0137 FIRE: 21 18:33:28 -896.245698* 0.0133 FIRE: 22 18:33:28 -896.245755* 0.0106 FIRE: 23 18:33:28 -896.245769* 0.0056 FIRE: 24 18:33:28 -896.245776* 0.0054 FIRE: 25 18:33:28 -896.245789* 0.0051 FIRE: 26 18:33:28 -896.245807* 0.0046 FIRE: 27 18:33:28 -896.245828* 0.0040 FIRE: 28 18:33:28 -896.245851* 0.0032 FIRE: 29 18:33:28 -896.245874* 0.0028 FIRE: 30 18:33:28 -896.245895* 0.0024 FIRE: 31 18:33:28 -896.245913* 0.0019 FIRE: 32 18:33:28 -896.245927* 0.0013 FIRE: 33 18:33:28 -896.245934* 0.0017 FIRE: 34 18:33:28 -896.245934* 0.0025 FIRE: 35 18:33:28 -896.245934* 0.0025 FIRE: 36 18:33:28 -896.245935* 0.0024 FIRE: 37 18:33:28 -896.245935* 0.0023 FIRE: 38 18:33:28 -896.245937* 0.0022 FIRE: 39 18:33:28 -896.245938* 0.0021 FIRE: 40 18:33:28 -896.245939* 0.0019 FIRE: 41 18:33:28 -896.245941* 0.0017 FIRE: 42 18:33:28 -896.245942* 0.0014 FIRE: 43 18:33:28 -896.245944* 0.0011 FIRE: 44 18:33:28 -896.245945* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188120 Iterations: 258 Function evaluations: 511 Current VFE: 1.1881199507670317 Energy of Supercell: -900.9543756710138 Unrelaxed Cell Volume: 3023.4647468710987 Current Relaxed Cell Volume: 3020.882344550337 Current Relaxation Volume: 2.582402320761503 Current Cell: [[ 1.44558832e+01 0.00000000e+00 0.00000000e+00] [ 3.28763607e-05 1.44558897e+01 0.00000000e+00] [-1.20708686e-05 1.02627794e-04 1.44558740e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:30 -896.246903* 0.0014 FIRE: 1 18:33:30 -896.246903* 0.0013 FIRE: 2 18:33:30 -896.246904* 0.0011 FIRE: 3 18:33:30 -896.246905* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188118 Iterations: 273 Function evaluations: 524 Current VFE: 1.1881180513622667 Energy of Supercell: -900.9543756710138 Unrelaxed Cell Volume: 3023.4647468710987 Current Relaxed Cell Volume: 3020.8822339836374 Current Relaxation Volume: 2.5825128874612346 Current Cell: [[ 1.44558810e+01 0.00000000e+00 0.00000000e+00] [ 1.03635053e-05 1.44558827e+01 0.00000000e+00] [-1.93564949e-05 -4.25908887e-07 1.44558826e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:34 -896.246905* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188118 Iterations: 199 Function evaluations: 403 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:36 -896.246905* 0.0009 FIRE: 1 18:33:36 -896.246905* 0.0009 FIRE: 2 18:33:36 -896.246905* 0.0008 FIRE: 3 18:33:36 -896.246906* 0.0006 FIRE: 4 18:33:36 -896.246906* 0.0005 FIRE: 5 18:33:36 -896.246907* 0.0003 FIRE: 6 18:33:36 -896.246907* 0.0003 FIRE: 7 18:33:36 -896.246908* 0.0003 FIRE: 8 18:33:36 -896.246908* 0.0002 FIRE: 9 18:33:36 -896.246908* 0.0003 FIRE: 10 18:33:36 -896.246908* 0.0003 FIRE: 11 18:33:36 -896.246908* 0.0003 FIRE: 12 18:33:36 -896.246908* 0.0003 FIRE: 13 18:33:36 -896.246908* 0.0002 FIRE: 14 18:33:36 -896.246908* 0.0002 FIRE: 15 18:33:36 -896.246908* 0.0002 FIRE: 16 18:33:36 -896.246908* 0.0002 FIRE: 17 18:33:36 -896.246908* 0.0001 FIRE: 18 18:33:36 -896.246908* 0.0001 FIRE: 19 18:33:36 -896.246908* 0.0000 FIRE: 20 18:33:36 -896.246908* 0.0000 Optimization terminated successfully. Current function value: 1.188114 Iterations: 233 Function evaluations: 497 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1881143157424958 Vacancy Formation Energy (unrelaxed): 1.21962372907592 Unrelaxed Cell Volume: 3023.4647468710987 Relaxed Cell Volume: 3020.8822339836374 Relaxation Volume: 2.5825128874612346 Relaxed Cell Vector: [14.455882022604353, 1.0617039411067952e-05, 14.455861708041738, -1.9004334982345705e-05, -4.3308544712908213e-07, 14.455871758227318] Unrelaxed Cell Vector: [14.460000336170197, 0.0, 14.460000336170197, 0.0, 0.0, 14.460000336170197] Relaxed Cell: [[ 1.44558820e+01 0.00000000e+00 0.00000000e+00] [ 1.06170394e-05 1.44558617e+01 0.00000000e+00] [-1.90043350e-05 -4.33085447e-07 1.44558718e+01]] Unrelaxed Cell: [[14.46000034 0. 0. ] [ 0. 14.46000034 0. ] [ 0. 0. 14.46000034]] Supercell Size: 5 Unrelaxed Cell: [[18.07500042 0. 0. ] [ 0. 18.07500042 0. ] [ 0. 0. 18.07500042]] Unrelaxed Cell Vector: [18.075000420212746, 0.0, 18.075000420212746, 0.0, 0.0, 18.075000420212746] Unrelaxed Cell Energy: -1759.6765149823623 Energy of Unrelaxed Cell With Vacancy: -1759.6765149823623 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:40 -1754.937538* 0.1228 FIRE: 1 18:33:40 -1754.940166* 0.1163 FIRE: 2 18:33:40 -1754.944894* 0.1035 FIRE: 3 18:33:40 -1754.950776* 0.0846 FIRE: 4 18:33:40 -1754.956647* 0.0606 FIRE: 5 18:33:40 -1754.961397* 0.0328 FIRE: 6 18:33:40 -1754.964291* 0.0226 FIRE: 7 18:33:40 -1754.965287* 0.0222 FIRE: 8 18:33:40 -1754.965355* 0.0216 FIRE: 9 18:33:40 -1754.965488* 0.0204 FIRE: 10 18:33:40 -1754.965676* 0.0187 FIRE: 11 18:33:40 -1754.965906* 0.0165 FIRE: 12 18:33:40 -1754.966163* 0.0147 FIRE: 13 18:33:40 -1754.966430* 0.0131 FIRE: 14 18:33:40 -1754.966694* 0.0113 FIRE: 15 18:33:40 -1754.966964* 0.0105 FIRE: 16 18:33:40 -1754.967222* 0.0096 FIRE: 17 18:33:40 -1754.967449* 0.0084 FIRE: 18 18:33:40 -1754.967634* 0.0090 FIRE: 19 18:33:40 -1754.967786* 0.0122 FIRE: 20 18:33:40 -1754.967926* 0.0139 FIRE: 21 18:33:40 -1754.968073* 0.0136 FIRE: 22 18:33:40 -1754.968228* 0.0111 FIRE: 23 18:33:40 -1754.968358* 0.0062 FIRE: 24 18:33:40 -1754.968405* 0.0040 FIRE: 25 18:33:40 -1754.968411* 0.0039 FIRE: 26 18:33:40 -1754.968421* 0.0037 FIRE: 27 18:33:40 -1754.968436* 0.0034 FIRE: 28 18:33:40 -1754.968454* 0.0031 FIRE: 29 18:33:40 -1754.968472* 0.0027 FIRE: 30 18:33:40 -1754.968489* 0.0022 FIRE: 31 18:33:40 -1754.968504* 0.0017 FIRE: 32 18:33:40 -1754.968518* 0.0013 FIRE: 33 18:33:40 -1754.968528* 0.0012 FIRE: 34 18:33:40 -1754.968534* 0.0014 FIRE: 35 18:33:40 -1754.968536* 0.0014 FIRE: 36 18:33:40 -1754.968536* 0.0014 FIRE: 37 18:33:40 -1754.968537* 0.0013 FIRE: 38 18:33:40 -1754.968538* 0.0012 FIRE: 39 18:33:40 -1754.968539* 0.0011 FIRE: 40 18:33:40 -1754.968540* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188133 Iterations: 334 Function evaluations: 652 Current VFE: 1.1881327871831218 Energy of Supercell: -1759.6765149823623 Unrelaxed Cell Volume: 5905.204583732609 Current Relaxed Cell Volume: 5902.6127779121625 Current Relaxation Volume: 2.5918058204460976 Current Cell: [[1.80723424e+01 0.00000000e+00 0.00000000e+00] [3.02972946e-06 1.80723475e+01 0.00000000e+00] [6.10121731e-05 6.34332432e-05 1.80723771e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:48 -1754.969029* 0.0011 FIRE: 1 18:33:48 -1754.969030* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188132 Iterations: 208 Function evaluations: 424 Current VFE: 1.1881320278973817 Energy of Supercell: -1759.6765149823623 Unrelaxed Cell Volume: 5905.204583732609 Current Relaxed Cell Volume: 5902.618222787941 Current Relaxation Volume: 2.586360944667831 Current Cell: [[ 1.80723631e+01 0.00000000e+00 0.00000000e+00] [ 6.13903437e-06 1.80723605e+01 0.00000000e+00] [ 5.21471222e-06 -3.29044399e-06 1.80723600e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:54 -1754.969030* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188132 Iterations: 128 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:58 -1754.969030* 0.0010 FIRE: 1 18:33:58 -1754.969031* 0.0009 FIRE: 2 18:33:58 -1754.969032* 0.0007 FIRE: 3 18:33:58 -1754.969033* 0.0006 FIRE: 4 18:33:58 -1754.969034* 0.0005 FIRE: 5 18:33:58 -1754.969034* 0.0004 FIRE: 6 18:33:58 -1754.969035* 0.0003 FIRE: 7 18:33:58 -1754.969035* 0.0004 FIRE: 8 18:33:58 -1754.969035* 0.0004 FIRE: 9 18:33:58 -1754.969035* 0.0004 FIRE: 10 18:33:58 -1754.969035* 0.0003 FIRE: 11 18:33:58 -1754.969035* 0.0003 FIRE: 12 18:33:58 -1754.969035* 0.0003 FIRE: 13 18:33:58 -1754.969035* 0.0002 FIRE: 14 18:33:58 -1754.969035* 0.0002 FIRE: 15 18:33:58 -1754.969035* 0.0001 FIRE: 16 18:33:58 -1754.969035* 0.0001 FIRE: 17 18:33:58 -1754.969036* 0.0001 FIRE: 18 18:33:58 -1754.969036* 0.0001 FIRE: 19 18:33:58 -1754.969036* 0.0001 FIRE: 20 18:33:58 -1754.969036* 0.0002 Optimization terminated successfully. Current function value: 1.188126 Iterations: 176 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1881263336765642 Vacancy Formation Energy (unrelaxed): 1.2196237290829686 Unrelaxed Cell Volume: 5905.204583732609 Relaxed Cell Volume: 5902.618222787941 Relaxation Volume: 2.586360944667831 Relaxed Cell Vector: [18.07236037209382, 6.179387013094576e-06, 18.072358049282276, 5.175449157119397e-06, -3.3826386794049324e-06, 18.07235975815993] Unrelaxed Cell Vector: [18.075000420212746, 0.0, 18.075000420212746, 0.0, 0.0, 18.075000420212746] Relaxed Cell: [[ 1.80723604e+01 0.00000000e+00 0.00000000e+00] [ 6.17938701e-06 1.80723580e+01 0.00000000e+00] [ 5.17544916e-06 -3.38263868e-06 1.80723598e+01]] Unrelaxed Cell: [[18.07500042 0. 0. ] [ 0. 18.07500042 0. ] [ 0. 0. 18.07500042]] Supercell Size: 6 Unrelaxed Cell: [[21.6900005 0. 0. ] [ 0. 21.6900005 0. ] [ 0. 0. 21.6900005]] Unrelaxed Cell Vector: [21.690000504255295, 0.0, 21.690000504255295, 0.0, 0.0, 21.690000504255295] Unrelaxed Cell Energy: -3040.721017889689 Energy of Unrelaxed Cell With Vacancy: -3040.721017889689 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:04 -3035.982041* 0.1228 FIRE: 1 18:34:04 -3035.984669* 0.1163 FIRE: 2 18:34:04 -3035.989397* 0.1035 FIRE: 3 18:34:04 -3035.995278* 0.0846 FIRE: 4 18:34:04 -3036.001149* 0.0606 FIRE: 5 18:34:04 -3036.005899* 0.0328 FIRE: 6 18:34:04 -3036.008793* 0.0226 FIRE: 7 18:34:04 -3036.009789* 0.0222 FIRE: 8 18:34:04 -3036.009857* 0.0216 FIRE: 9 18:34:04 -3036.009990* 0.0204 FIRE: 10 18:34:04 -3036.010178* 0.0187 FIRE: 11 18:34:04 -3036.010408* 0.0165 FIRE: 12 18:34:04 -3036.010665* 0.0147 FIRE: 13 18:34:04 -3036.010933* 0.0131 FIRE: 14 18:34:04 -3036.011196* 0.0113 FIRE: 15 18:34:04 -3036.011467* 0.0105 FIRE: 16 18:34:04 -3036.011725* 0.0096 FIRE: 17 18:34:04 -3036.011953* 0.0084 FIRE: 18 18:34:04 -3036.012140* 0.0090 FIRE: 19 18:34:04 -3036.012295* 0.0122 FIRE: 20 18:34:04 -3036.012439* 0.0139 FIRE: 21 18:34:04 -3036.012595* 0.0137 FIRE: 22 18:34:04 -3036.012765* 0.0111 FIRE: 23 18:34:04 -3036.012918* 0.0063 FIRE: 24 18:34:04 -3036.013000* 0.0036 FIRE: 25 18:34:04 -3036.012983* 0.0068 FIRE: 26 18:34:04 -3036.012994* 0.0065 FIRE: 27 18:34:04 -3036.013013* 0.0059 FIRE: 28 18:34:04 -3036.013040* 0.0052 FIRE: 29 18:34:04 -3036.013070* 0.0042 FIRE: 30 18:34:04 -3036.013100* 0.0031 FIRE: 31 18:34:04 -3036.013127* 0.0024 FIRE: 32 18:34:04 -3036.013150* 0.0018 FIRE: 33 18:34:04 -3036.013170* 0.0020 FIRE: 34 18:34:04 -3036.013187* 0.0020 FIRE: 35 18:34:04 -3036.013201* 0.0019 FIRE: 36 18:34:04 -3036.013213* 0.0019 FIRE: 37 18:34:04 -3036.013218* 0.0015 FIRE: 38 18:34:04 -3036.013218* 0.0014 FIRE: 39 18:34:04 -3036.013219* 0.0014 FIRE: 40 18:34:04 -3036.013220* 0.0012 FIRE: 41 18:34:04 -3036.013221* 0.0011 FIRE: 42 18:34:04 -3036.013222* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188159 Iterations: 338 Function evaluations: 626 Current VFE: 1.188158656313135 Energy of Supercell: -3040.721017889689 Unrelaxed Cell Volume: 10204.193520689956 Current Relaxed Cell Volume: 10201.600922037413 Current Relaxation Volume: 2.592598652543529 Current Cell: [[2.16881618e+01 0.00000000e+00 0.00000000e+00] [2.89379139e-05 2.16881610e+01 0.00000000e+00] [3.07188200e-05 4.69727491e-05 2.16881674e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:12 -3036.013506* 0.0011 FIRE: 1 18:34:12 -3036.013507* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188158 Iterations: 260 Function evaluations: 504 Current VFE: 1.1881581141469724 Energy of Supercell: -3040.721017889689 Unrelaxed Cell Volume: 10204.193520689956 Current Relaxed Cell Volume: 10201.60217038268 Current Relaxation Volume: 2.5913503072770254 Current Cell: [[2.16881649e+01 0.00000000e+00 0.00000000e+00] [2.47147304e-07 2.16881640e+01 0.00000000e+00] [1.57717652e-07 2.70532877e-07 2.16881639e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:17 -3036.013507* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188158 Iterations: 93 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:20 -3036.013507* 0.0010 FIRE: 1 18:34:20 -3036.013507* 0.0009 FIRE: 2 18:34:20 -3036.013508* 0.0007 FIRE: 3 18:34:20 -3036.013509* 0.0005 FIRE: 4 18:34:20 -3036.013510* 0.0003 FIRE: 5 18:34:20 -3036.013511* 0.0003 FIRE: 6 18:34:20 -3036.013511* 0.0003 FIRE: 7 18:34:20 -3036.013511* 0.0003 FIRE: 8 18:34:20 -3036.013512* 0.0003 FIRE: 9 18:34:20 -3036.013512* 0.0003 FIRE: 10 18:34:20 -3036.013512* 0.0002 FIRE: 11 18:34:20 -3036.013512* 0.0002 FIRE: 12 18:34:20 -3036.013512* 0.0002 FIRE: 13 18:34:20 -3036.013512* 0.0002 FIRE: 14 18:34:20 -3036.013512* 0.0002 FIRE: 15 18:34:20 -3036.013512* 0.0001 FIRE: 16 18:34:20 -3036.013512* 0.0001 FIRE: 17 18:34:20 -3036.013512* 0.0001 FIRE: 18 18:34:20 -3036.013512* 0.0001 FIRE: 19 18:34:20 -3036.013513* 0.0001 FIRE: 20 18:34:20 -3036.013513* 0.0001 Optimization terminated successfully. Current function value: 1.188152 Iterations: 184 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1881522702633447 Vacancy Formation Energy (unrelaxed): 1.2196237290763747 Unrelaxed Cell Volume: 10204.193520689956 Relaxed Cell Volume: 10201.60217038268 Relaxation Volume: 2.5913503072770254 Relaxed Cell Vector: [21.688161258615963, 2.523258451646039e-07, 21.688161070490228, 1.6091345898422963e-07, 2.769459290998995e-07, 21.688160480776613] Unrelaxed Cell Vector: [21.690000504255295, 0.0, 21.690000504255295, 0.0, 0.0, 21.690000504255295] Relaxed Cell: [[2.16881613e+01 0.00000000e+00 0.00000000e+00] [2.52325845e-07 2.16881611e+01 0.00000000e+00] [1.60913459e-07 2.76945929e-07 2.16881605e+01]] Unrelaxed Cell: [[21.6900005 0. 0. ] [ 0. 21.6900005 0. ] [ 0. 0. 21.6900005]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.21962372907592, 1.2196237290829686, 1.2196237290763747] Formation Energy By Size: [1.1881143157424958, 1.1881263336765642, 1.1881522702633447] Relaxation Volume By Size: [2.5825128874612346, 2.586360944667831, 2.5913503072770254] [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: [1.21962373 1.21962373] Fitting Results: (array([ 1.21962373e+00, -9.24429265e-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: [1.18811432 1.18812633] Fitting Results: (array([ 1.18813894, -0.00157612]), 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: [2.58251289 2.58636094] Fitting Results: (array([ 2.59039825, -0.50466324]), 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: [1.21962373 1.21962373] Fitting Results: (array([1.21962373e+00, 1.95639042e-09]), 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: [1.18812633 1.18815227] Fitting Results: (array([ 1.1881879 , -0.00769547]), 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: [2.58636094 2.59135031] Fitting Results: (array([ 2.59820383, -1.48036033]), 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: [1.21962373 1.21962373 1.21962373] Fitting Results: (array([ 1.21962373e+00, -1.91821890e-10]), array([2.87875692e-23]), 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: [1.18811432 1.18812633 1.18815227] Fitting Results: (array([ 1.18816047, -0.00313226]), array([1.29892023e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.58251289 2.58636094 2.59135031] Fitting Results: (array([ 2.59383123, -0.752781 ]), array([3.30219076e-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: [1.21962373 1.21962373 1.21962373] Fitting Results: (array([ 1.21962373e+00, 1.44507099e-08, -5.08337265e-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: [1.18811432 1.18812633 1.18815227] Fitting Results: (array([ 1.18822745, -0.03423545, 0.10797935]), 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: [2.58251289 2.58636094 2.59135031] Fitting Results: (array([ 2.60451032, -5.71201679, 17.21672446]), 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: [1.21962373 1.21962373 1.21962373] Fitting Results: (array([ 1.21962373e+00, 7.53658563e-09, -9.82619078e-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: [1.18811432 1.18812633 1.18815227] Fitting Results: (array([ 1.18821593, -0.01954869, 0.20872474]), 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: [2.58251289 2.58636094 2.59135031] Fitting Results: (array([ 2.60267367, -3.37029248, 33.28003491]), 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: [1.21962373 1.21962373 1.21962373] Fitting Results: (array([ 1.21962373e+00, 5.26541621e-09, -2.62003183e-07]), 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: [1.18811432 1.18812633 1.18815227] Fitting Results: (array([ 1.18820851, -0.01472435, 0.55653862]), 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: [2.58251289 2.58636094 2.59135031] Fitting Results: (array([ 2.60149039, -2.60107683, 88.73708311]), 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: [[1.2196237290903633, 1.2196237290673175], [1.2196237290802274], [1.2196237290486975], [1.2196237290541203], [1.219623729057613]] Formation Energy Fits By Size: [[1.1881389426565696, 1.1881878974429885], [1.1881604735108733], [1.188227450316783], [1.1882159312912384], [1.1882085099846371]] Relaxation Volume Fits By Size: [[2.5903982505895047, 2.598203827344601], [2.593831229224783], [2.6045103198222272], [2.602673673303781], [2.6014903859783236]] [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" 1.2196237290673175 "source-unit" "eV" "source-std-uncert-value" 5.843883627706069e-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" 3.615000084042549 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000084042549 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000084042549 "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" 3.5193530299660107 "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" 3.615000084042549 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000084042549 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000084042549 "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" 1.1881878974429885 "source-unit" "eV" "source-std-uncert-value" 3.9982256080059485e-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" 3.615000084042549 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000084042549 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000084042549 "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" 3.5193530299660107 "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" 3.615000084042549 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000084042549 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000084042549 "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" 2.598203827344601 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00788743065883632 } "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" 3.615000084042549 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000084042549 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000084042549 "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" ] } } ]