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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 [3.620000123977662] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.4800005 0. 0. ] [ 0. 14.4800005 0. ] [ 0. 0. 14.4800005]] Unrelaxed Cell Vector: [14.480000495910648, 0.0, 14.480000495910648, 0.0, 0.0, 14.480000495910648] Unrelaxed Cell Energy: -906.2399845316924 Energy of Unrelaxed Cell With Vacancy: -906.2399845316924 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:11 -901.506618* 0.2247 FIRE: 1 18:33:11 -901.513611* 0.2080 FIRE: 2 18:33:11 -901.525612* 0.1758 FIRE: 3 18:33:11 -901.539324* 0.1311 FIRE: 4 18:33:11 -901.551266* 0.0778 FIRE: 5 18:33:11 -901.559023* 0.0459 FIRE: 6 18:33:11 -901.562232* 0.0419 FIRE: 7 18:33:11 -901.562460* 0.0646 FIRE: 8 18:33:11 -901.562747* 0.0629 FIRE: 9 18:33:11 -901.563293* 0.0594 FIRE: 10 18:33:11 -901.564047* 0.0542 FIRE: 11 18:33:11 -901.564939* 0.0476 FIRE: 12 18:33:11 -901.565885* 0.0397 FIRE: 13 18:33:11 -901.566804* 0.0307 FIRE: 14 18:33:11 -901.567619* 0.0210 FIRE: 15 18:33:11 -901.568330* 0.0137 FIRE: 16 18:33:11 -901.568837* 0.0137 FIRE: 17 18:33:11 -901.569085* 0.0148 FIRE: 18 18:33:11 -901.569113* 0.0251 FIRE: 19 18:33:11 -901.569132* 0.0248 FIRE: 20 18:33:11 -901.569169* 0.0241 FIRE: 21 18:33:11 -901.569222* 0.0232 FIRE: 22 18:33:11 -901.569289* 0.0220 FIRE: 23 18:33:11 -901.569365* 0.0205 FIRE: 24 18:33:11 -901.569448* 0.0188 FIRE: 25 18:33:11 -901.569533* 0.0168 FIRE: 26 18:33:11 -901.569625* 0.0144 FIRE: 27 18:33:11 -901.569719* 0.0116 FIRE: 28 18:33:11 -901.569808* 0.0083 FIRE: 29 18:33:11 -901.569885* 0.0049 FIRE: 30 18:33:11 -901.569945* 0.0055 FIRE: 31 18:33:11 -901.569991* 0.0066 FIRE: 32 18:33:11 -901.570030* 0.0072 FIRE: 33 18:33:11 -901.570077* 0.0075 FIRE: 34 18:33:11 -901.570137* 0.0081 FIRE: 35 18:33:11 -901.570204* 0.0073 FIRE: 36 18:33:11 -901.570253* 0.0049 FIRE: 37 18:33:11 -901.570252* 0.0022 FIRE: 38 18:33:11 -901.570253* 0.0021 FIRE: 39 18:33:11 -901.570255* 0.0020 FIRE: 40 18:33:11 -901.570259* 0.0018 FIRE: 41 18:33:11 -901.570262* 0.0015 FIRE: 42 18:33:11 -901.570266* 0.0013 FIRE: 43 18:33:11 -901.570269* 0.0011 FIRE: 44 18:33:11 -901.570272* 0.0011 FIRE: 45 18:33:11 -901.570274* 0.0010 FIRE: 46 18:33:11 -901.570276* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127102 Iterations: 295 Function evaluations: 571 Current VFE: 1.1271022400619586 Energy of Supercell: -906.2399845316924 Unrelaxed Cell Volume: 3036.0277039333596 Current Relaxed Cell Volume: 3031.7061100381643 Current Relaxation Volume: 4.321593895195292 Current Cell: [[1.44731283e+01 0.00000000e+00 0.00000000e+00] [6.58620709e-05 1.44731235e+01 0.00000000e+00] [5.68214424e-06 3.55024528e-05 1.44731286e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:16 -901.572882* 0.0014 FIRE: 1 18:33:16 -901.572883* 0.0013 FIRE: 2 18:33:16 -901.572884* 0.0011 FIRE: 3 18:33:16 -901.572885* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127100 Iterations: 203 Function evaluations: 417 Current VFE: 1.127099599272242 Energy of Supercell: -906.2399845316924 Unrelaxed Cell Volume: 3036.0277039333596 Current Relaxed Cell Volume: 3031.7043618572857 Current Relaxation Volume: 4.323342076073914 Current Cell: [[1.44731245e+01 0.00000000e+00 0.00000000e+00] [9.45789493e-07 1.44731237e+01 0.00000000e+00] [1.11113936e-05 7.71706231e-07 1.44731238e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:21 -901.572885* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127100 Iterations: 148 Function evaluations: 338 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:26 -901.572885* 0.0008 FIRE: 1 18:33:26 -901.572885* 0.0007 FIRE: 2 18:33:26 -901.572886* 0.0006 FIRE: 3 18:33:26 -901.572886* 0.0005 FIRE: 4 18:33:26 -901.572886* 0.0004 FIRE: 5 18:33:26 -901.572887* 0.0002 FIRE: 6 18:33:26 -901.572887* 0.0002 FIRE: 7 18:33:26 -901.572887* 0.0003 FIRE: 8 18:33:26 -901.572887* 0.0003 FIRE: 9 18:33:26 -901.572887* 0.0003 FIRE: 10 18:33:26 -901.572887* 0.0003 FIRE: 11 18:33:26 -901.572887* 0.0002 FIRE: 12 18:33:26 -901.572887* 0.0002 FIRE: 13 18:33:26 -901.572887* 0.0002 FIRE: 14 18:33:26 -901.572887* 0.0001 FIRE: 15 18:33:26 -901.572887* 0.0001 FIRE: 16 18:33:26 -901.572887* 0.0001 FIRE: 17 18:33:26 -901.572887* 0.0001 FIRE: 18 18:33:26 -901.572887* 0.0001 FIRE: 19 18:33:26 -901.572887* 0.0001 FIRE: 20 18:33:26 -901.572887* 0.0001 Optimization terminated successfully. Current function value: 1.127097 Iterations: 169 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.1270973983586146 Vacancy Formation Energy (unrelaxed): 1.193367032340575 Unrelaxed Cell Volume: 3036.0277039333596 Relaxed Cell Volume: 3031.7043618572857 Relaxation Volume: 4.323342076073914 Relaxed Cell Vector: [14.473121522133395, 9.739900295052497e-07, 14.473120743157482, 1.0850005870033222e-05, 7.879033348336792e-07, 14.473120077896166] Unrelaxed Cell Vector: [14.480000495910648, 0.0, 14.480000495910648, 0.0, 0.0, 14.480000495910648] Relaxed Cell: [[1.44731215e+01 0.00000000e+00 0.00000000e+00] [9.73990030e-07 1.44731207e+01 0.00000000e+00] [1.08500059e-05 7.87903335e-07 1.44731201e+01]] Unrelaxed Cell: [[14.4800005 0. 0. ] [ 0. 14.4800005 0. ] [ 0. 0. 14.4800005]] Supercell Size: 5 Unrelaxed Cell: [[18.10000062 0. 0. ] [ 0. 18.10000062 0. ] [ 0. 0. 18.10000062]] Unrelaxed Cell Vector: [18.10000061988831, 0.0, 18.10000061988831, 0.0, 0.0, 18.10000061988831] Unrelaxed Cell Energy: -1769.9999697880587 Energy of Unrelaxed Cell With Vacancy: -1769.9999697880587 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:33 -1765.266603* 0.2247 FIRE: 1 18:33:33 -1765.273596* 0.2080 FIRE: 2 18:33:33 -1765.285598* 0.1758 FIRE: 3 18:33:34 -1765.299311* 0.1311 FIRE: 4 18:33:34 -1765.311255* 0.0778 FIRE: 5 18:33:34 -1765.319012* 0.0459 FIRE: 6 18:33:34 -1765.322220* 0.0419 FIRE: 7 18:33:34 -1765.322447* 0.0646 FIRE: 8 18:33:34 -1765.322734* 0.0629 FIRE: 9 18:33:34 -1765.323282* 0.0594 FIRE: 10 18:33:34 -1765.324038* 0.0542 FIRE: 11 18:33:34 -1765.324933* 0.0476 FIRE: 12 18:33:34 -1765.325885* 0.0397 FIRE: 13 18:33:34 -1765.326811* 0.0307 FIRE: 14 18:33:34 -1765.327636* 0.0210 FIRE: 15 18:33:34 -1765.328363* 0.0138 FIRE: 16 18:33:34 -1765.328898* 0.0137 FIRE: 17 18:33:34 -1765.329193* 0.0147 FIRE: 18 18:33:34 -1765.329295* 0.0251 FIRE: 19 18:33:34 -1765.329316* 0.0248 FIRE: 20 18:33:34 -1765.329358* 0.0241 FIRE: 21 18:33:34 -1765.329419* 0.0232 FIRE: 22 18:33:34 -1765.329496* 0.0220 FIRE: 23 18:33:34 -1765.329585* 0.0205 FIRE: 24 18:33:34 -1765.329683* 0.0188 FIRE: 25 18:33:34 -1765.329785* 0.0168 FIRE: 26 18:33:34 -1765.329898* 0.0145 FIRE: 27 18:33:34 -1765.330019* 0.0117 FIRE: 28 18:33:34 -1765.330142* 0.0085 FIRE: 29 18:33:34 -1765.330259* 0.0057 FIRE: 30 18:33:34 -1765.330368* 0.0057 FIRE: 31 18:33:34 -1765.330471* 0.0070 FIRE: 32 18:33:34 -1765.330576* 0.0078 FIRE: 33 18:33:34 -1765.330695* 0.0078 FIRE: 34 18:33:34 -1765.330837* 0.0075 FIRE: 35 18:33:34 -1765.330992* 0.0064 FIRE: 36 18:33:34 -1765.331130* 0.0037 FIRE: 37 18:33:34 -1765.331205* 0.0018 FIRE: 38 18:33:34 -1765.331200* 0.0040 FIRE: 39 18:33:34 -1765.331203* 0.0038 FIRE: 40 18:33:34 -1765.331210* 0.0035 FIRE: 41 18:33:34 -1765.331219* 0.0030 FIRE: 42 18:33:34 -1765.331228* 0.0023 FIRE: 43 18:33:34 -1765.331236* 0.0016 FIRE: 44 18:33:34 -1765.331242* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127391 Iterations: 378 Function evaluations: 688 Current VFE: 1.1273914889072785 Energy of Supercell: -1769.9999697880587 Unrelaxed Cell Volume: 5929.7416092448475 Current Relaxed Cell Volume: 5925.435206351027 Current Relaxation Volume: 4.306402893820632 Current Cell: [[1.80956174e+01 0.00000000e+00 0.00000000e+00] [5.71674370e-05 1.80956176e+01 0.00000000e+00] [5.71597072e-05 2.49140192e-05 1.80956188e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:59 -1765.332578* 0.0014 FIRE: 1 18:33:59 -1765.332579* 0.0012 FIRE: 2 18:33:59 -1765.332581* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127389 Iterations: 246 Function evaluations: 480 Current VFE: 1.1273888949112916 Energy of Supercell: -1769.9999697880587 Unrelaxed Cell Volume: 5929.7416092448475 Current Relaxed Cell Volume: 5925.4338454303315 Current Relaxation Volume: 4.307763814515965 Current Cell: [[ 1.80956166e+01 0.00000000e+00 0.00000000e+00] [-1.73584586e-07 1.80956152e+01 0.00000000e+00] [-1.20712288e-06 6.05375308e-07 1.80956178e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:04 -1765.332581* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127389 Iterations: 123 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:06 -1765.332581* 0.0009 FIRE: 1 18:34:06 -1765.332582* 0.0008 FIRE: 2 18:34:06 -1765.332583* 0.0006 FIRE: 3 18:34:06 -1765.332584* 0.0005 FIRE: 4 18:34:06 -1765.332586* 0.0004 FIRE: 5 18:34:06 -1765.332587* 0.0003 FIRE: 6 18:34:06 -1765.332588* 0.0005 FIRE: 7 18:34:06 -1765.332589* 0.0006 FIRE: 8 18:34:06 -1765.332590* 0.0006 FIRE: 9 18:34:06 -1765.332591* 0.0004 FIRE: 10 18:34:06 -1765.332592* 0.0002 FIRE: 11 18:34:06 -1765.332592* 0.0002 FIRE: 12 18:34:06 -1765.332592* 0.0002 FIRE: 13 18:34:06 -1765.332592* 0.0002 FIRE: 14 18:34:06 -1765.332592* 0.0001 FIRE: 15 18:34:06 -1765.332592* 0.0001 FIRE: 16 18:34:06 -1765.332592* 0.0001 FIRE: 17 18:34:06 -1765.332592* 0.0001 FIRE: 18 18:34:06 -1765.332592* 0.0001 FIRE: 19 18:34:06 -1765.332592* 0.0001 FIRE: 20 18:34:06 -1765.332592* 0.0001 Optimization terminated successfully. Current function value: 1.127378 Iterations: 174 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1273779891914728 Vacancy Formation Energy (unrelaxed): 1.1933670323339811 Unrelaxed Cell Volume: 5929.7416092448475 Relaxed Cell Volume: 5925.4338454303315 Relaxation Volume: 4.307763814515965 Relaxed Cell Vector: [18.095617201537863, -1.7298739387783115e-07, 18.09561445273084, -1.2585836085547769e-06, 6.241328336218399e-07, 18.09561525840098] Unrelaxed Cell Vector: [18.10000061988831, 0.0, 18.10000061988831, 0.0, 0.0, 18.10000061988831] Relaxed Cell: [[ 1.80956172e+01 0.00000000e+00 0.00000000e+00] [-1.72987394e-07 1.80956145e+01 0.00000000e+00] [-1.25858361e-06 6.24132834e-07 1.80956153e+01]] Unrelaxed Cell: [[18.10000062 0. 0. ] [ 0. 18.10000062 0. ] [ 0. 0. 18.10000062]] Supercell Size: 6 Unrelaxed Cell: [[21.72000074 0. 0. ] [ 0. 21.72000074 0. ] [ 0. 0. 21.72000074]] Unrelaxed Cell Vector: [21.720000743865974, 0.0, 21.720000743865974, 0.0, 0.0, 21.720000743865974] Unrelaxed Cell Energy: -3058.5599477914875 Energy of Unrelaxed Cell With Vacancy: -3058.5599477914875 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:11 -3053.826581* 0.2247 FIRE: 1 18:34:11 -3053.833574* 0.2080 FIRE: 2 18:34:11 -3053.845576* 0.1758 FIRE: 3 18:34:11 -3053.859289* 0.1311 FIRE: 4 18:34:11 -3053.871233* 0.0778 FIRE: 5 18:34:11 -3053.878990* 0.0459 FIRE: 6 18:34:11 -3053.882198* 0.0419 FIRE: 7 18:34:11 -3053.882425* 0.0646 FIRE: 8 18:34:11 -3053.882713* 0.0629 FIRE: 9 18:34:11 -3053.883260* 0.0594 FIRE: 10 18:34:11 -3053.884017* 0.0542 FIRE: 11 18:34:11 -3053.884911* 0.0476 FIRE: 12 18:34:11 -3053.885863* 0.0397 FIRE: 13 18:34:11 -3053.886789* 0.0307 FIRE: 14 18:34:11 -3053.887614* 0.0210 FIRE: 15 18:34:11 -3053.888341* 0.0138 FIRE: 16 18:34:11 -3053.888877* 0.0137 FIRE: 17 18:34:11 -3053.889173* 0.0147 FIRE: 18 18:34:11 -3053.889279* 0.0251 FIRE: 19 18:34:11 -3053.889300* 0.0248 FIRE: 20 18:34:11 -3053.889343* 0.0241 FIRE: 21 18:34:11 -3053.889404* 0.0232 FIRE: 22 18:34:11 -3053.889482* 0.0220 FIRE: 23 18:34:11 -3053.889572* 0.0205 FIRE: 24 18:34:11 -3053.889671* 0.0188 FIRE: 25 18:34:11 -3053.889775* 0.0168 FIRE: 26 18:34:11 -3053.889891* 0.0145 FIRE: 27 18:34:11 -3053.890015* 0.0117 FIRE: 28 18:34:11 -3053.890142* 0.0085 FIRE: 29 18:34:11 -3053.890266* 0.0057 FIRE: 30 18:34:11 -3053.890384* 0.0057 FIRE: 31 18:34:11 -3053.890499* 0.0070 FIRE: 32 18:34:11 -3053.890621* 0.0078 FIRE: 33 18:34:11 -3053.890763* 0.0078 FIRE: 34 18:34:11 -3053.890935* 0.0075 FIRE: 35 18:34:11 -3053.891129* 0.0065 FIRE: 36 18:34:11 -3053.891316* 0.0038 FIRE: 37 18:34:11 -3053.891451* 0.0019 FIRE: 38 18:34:11 -3053.891517* 0.0039 FIRE: 39 18:34:11 -3053.891541* 0.0056 FIRE: 40 18:34:11 -3053.891548* 0.0052 FIRE: 41 18:34:11 -3053.891560* 0.0046 FIRE: 42 18:34:11 -3053.891575* 0.0036 FIRE: 43 18:34:11 -3053.891591* 0.0025 FIRE: 44 18:34:11 -3053.891605* 0.0016 FIRE: 45 18:34:11 -3053.891614* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127559 Iterations: 288 Function evaluations: 546 Current VFE: 1.1275592206616238 Energy of Supercell: -3058.5599477914875 Unrelaxed Cell Volume: 10246.593500775105 Current Relaxed Cell Volume: 10242.29130092509 Current Relaxation Volume: 4.302199850015313 Current Cell: [[2.17169595e+01 0.00000000e+00 0.00000000e+00] [4.99941595e-05 2.17169622e+01 0.00000000e+00] [4.62695992e-05 3.73609046e-05 2.17169598e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:38 -3053.892389* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.127559 Iterations: 269 Function evaluations: 504 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:55 -3053.892389* 0.0008 FIRE: 1 18:34:55 -3053.892390* 0.0008 FIRE: 2 18:34:55 -3053.892393* 0.0008 FIRE: 3 18:34:55 -3053.892396* 0.0007 FIRE: 4 18:34:55 -3053.892401* 0.0007 FIRE: 5 18:34:55 -3053.892405* 0.0006 FIRE: 6 18:34:55 -3053.892409* 0.0005 FIRE: 7 18:34:55 -3053.892413* 0.0005 FIRE: 8 18:34:55 -3053.892417* 0.0005 FIRE: 9 18:34:55 -3053.892420* 0.0003 FIRE: 10 18:34:55 -3053.892422* 0.0003 FIRE: 11 18:34:55 -3053.892422* 0.0004 FIRE: 12 18:34:55 -3053.892422* 0.0004 FIRE: 13 18:34:55 -3053.892423* 0.0003 FIRE: 14 18:34:56 -3053.892423* 0.0003 FIRE: 15 18:34:56 -3053.892423* 0.0003 FIRE: 16 18:34:56 -3053.892423* 0.0003 FIRE: 17 18:34:56 -3053.892423* 0.0002 FIRE: 18 18:34:56 -3053.892424* 0.0002 FIRE: 19 18:34:56 -3053.892424* 0.0002 FIRE: 20 18:34:56 -3053.892424* 0.0002 Optimization terminated successfully. Current function value: 1.127524 Iterations: 288 Function evaluations: 587 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.127523635689613 Vacancy Formation Energy (unrelaxed): 1.1933670323319348 Unrelaxed Cell Volume: 10246.593500775105 Relaxed Cell Volume: 10242.29130092509 Relaxation Volume: 4.302199850015313 Relaxed Cell Vector: [21.71696421428311, 3.9451604257149165e-07, 21.71695912907478, -3.2303868134019764e-06, -4.832590307686768e-07, 21.716961433511358] Unrelaxed Cell Vector: [21.720000743865974, 0.0, 21.720000743865974, 0.0, 0.0, 21.720000743865974] Relaxed Cell: [[ 2.17169642e+01 0.00000000e+00 0.00000000e+00] [ 3.94516043e-07 2.17169591e+01 0.00000000e+00] [-3.23038681e-06 -4.83259031e-07 2.17169614e+01]] Unrelaxed Cell: [[21.72000074 0. 0. ] [ 0. 21.72000074 0. ] [ 0. 0. 21.72000074]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.193367032340575, 1.1933670323339811, 1.1933670323319348] Formation Energy By Size: [1.1270973983586146, 1.1273779891914728, 1.127523635689613] Relaxation Volume By Size: [4.323342076073914, 4.307763814515965, 4.302199850015313] [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: [1.19336703 1.19336703] Fitting Results: (array([1.19336703e+00, 8.64755444e-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: [1.1270974 1.12737799] Fitting Results: (array([ 1.12767238, -0.0367988 ]), 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: [4.32334208 4.30776381] Fitting Results: (array([4.29141941, 2.0430507 ]), 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: [1.19336703 1.19336703] Fitting Results: (array([1.19336703e+00, 6.07190988e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.12737799 1.12752364] Fitting Results: (array([ 1.1277237, -0.0432138]), 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: [4.30776381 4.30219985] Fitting Results: (array([4.29455704, 1.65084661]), 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: [1.19336703 1.19336703 1.19336703] Fitting Results: (array([1.19336703e+00, 7.99279274e-10]), array([2.3023495e-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: [1.1270974 1.12737799 1.12752364] Fitting Results: (array([ 1.12769495, -0.03843012]), array([1.42746425e-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: [4.32334208 4.30776381 4.30219985] Fitting Results: (array([4.29279937, 1.94331401]), array([5.33576093e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.19336703 1.19336703 1.19336703] Fitting Results: (array([ 1.19336703e+00, -5.10202029e-10, 4.54605908e-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: [1.1270974 1.12737799 1.12752364] Fitting Results: (array([ 1.12776516, -0.07103603, 0.11319626]), 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: [4.32334208 4.30776381 4.30219985] Fitting Results: (array([ 4.29709208, -0.05016589, 6.92066188]), 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: [1.19336703 1.19336703 1.19336703] Fitting Results: (array([1.19336703e+00, 1.08127967e-10, 8.78756032e-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: [1.1270974 1.12737799 1.12752364] Fitting Results: (array([ 1.12775309, -0.05563969, 0.21880907]), 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: [4.32334208 4.30776381 4.30219985] Fitting Results: (array([ 4.2963538 , 0.89114453, 13.37768223]), 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: [1.19336703 1.19336703 1.19336703] Fitting Results: (array([1.19336703e+00, 3.11238579e-10, 2.34309391e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.1270974 1.12737799 1.12752364] Fitting Results: (array([ 1.12774531, -0.05058227, 0.58342722]), 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: [4.32334208 4.30776381 4.30219985] Fitting Results: (array([ 4.29587815, 1.20034861, 35.66992951]), 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: [[1.1933670323270622, 1.1933670323291237], [1.1933670323279693], [1.19336703233079], [1.1933670323303047], [1.1933670323299914]] Formation Energy Fits By Size: [[1.1276723795734873, 1.1277236995606852], [1.1276949506691463], [1.1277651633914003], [1.1277530878358366], [1.127745307976346]] Relaxation Volume Fits By Size: [[4.291419408946968, 4.294557041635297], [4.292799374364304], [4.297092082615269], [4.296353799931749], [4.295878150135644]] [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" 1.1933670323291237 "source-unit" "eV" "source-std-uncert-value" 3.558497201083814e-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" 3.620000123977662 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000123977662 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000123977662 "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" 3.539999939576871 "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" 3.620000123977662 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620000123977662 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620000123977662 "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" 1.1277236995606852 "source-unit" "eV" "source-std-uncert-value" 5.464009050674105e-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" 3.620000123977662 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000123977662 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000123977662 "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" 3.539999939576871 "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" 3.620000123977662 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620000123977662 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620000123977662 "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" 4.294557041635297 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002979476837419843 } "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" 3.620000123977662 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000123977662 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000123977662 "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" ] } } ]