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 EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001 [3.587871603667736] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.35148641 0. 0. ] [ 0. 14.35148641 0. ] [ 0. 0. 14.35148641]] Unrelaxed Cell Vector: [14.351486414670944, 0.0, 14.351486414670944, 0.0, 0.0, 14.351486414670944] Unrelaxed Cell Energy: -901.4805056425631 Energy of Unrelaxed Cell With Vacancy: -901.4805056425631 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:16 -896.747979* 0.1279 FIRE: 1 19:09:16 -896.750042* 0.1191 FIRE: 2 19:09:16 -896.753630* 0.1022 FIRE: 3 19:09:16 -896.757837* 0.0785 FIRE: 4 19:09:16 -896.761676* 0.0501 FIRE: 5 19:09:16 -896.764386* 0.0249 FIRE: 6 19:09:16 -896.765706* 0.0243 FIRE: 7 19:09:16 -896.765957* 0.0305 FIRE: 8 19:09:16 -896.766027* 0.0297 FIRE: 9 19:09:16 -896.766161* 0.0281 FIRE: 10 19:09:16 -896.766348* 0.0258 FIRE: 11 19:09:16 -896.766572* 0.0228 FIRE: 12 19:09:16 -896.766814* 0.0192 FIRE: 13 19:09:16 -896.767057* 0.0151 FIRE: 14 19:09:16 -896.767281* 0.0106 FIRE: 15 19:09:16 -896.767490* 0.0079 FIRE: 16 19:09:16 -896.767661* 0.0074 FIRE: 17 19:09:16 -896.767772* 0.0067 FIRE: 18 19:09:16 -896.767824* 0.0115 FIRE: 19 19:09:16 -896.767841* 0.0153 FIRE: 20 19:09:16 -896.767848* 0.0151 FIRE: 21 19:09:16 -896.767861* 0.0146 FIRE: 22 19:09:16 -896.767879* 0.0140 FIRE: 23 19:09:16 -896.767902* 0.0132 FIRE: 24 19:09:16 -896.767929* 0.0122 FIRE: 25 19:09:16 -896.767956* 0.0110 FIRE: 26 19:09:16 -896.767980* 0.0097 FIRE: 27 19:09:16 -896.768009* 0.0081 FIRE: 28 19:09:16 -896.768038* 0.0062 FIRE: 29 19:09:16 -896.768063* 0.0041 FIRE: 30 19:09:16 -896.768082* 0.0023 FIRE: 31 19:09:16 -896.768093* 0.0030 FIRE: 32 19:09:16 -896.768098* 0.0034 FIRE: 33 19:09:16 -896.768102* 0.0043 FIRE: 34 19:09:16 -896.768103* 0.0042 FIRE: 35 19:09:16 -896.768105* 0.0041 FIRE: 36 19:09:16 -896.768108* 0.0039 FIRE: 37 19:09:16 -896.768112* 0.0036 FIRE: 38 19:09:16 -896.768117* 0.0032 FIRE: 39 19:09:16 -896.768121* 0.0028 FIRE: 40 19:09:16 -896.768126* 0.0023 FIRE: 41 19:09:16 -896.768131* 0.0019 FIRE: 42 19:09:16 -896.768135* 0.0014 FIRE: 43 19:09:16 -896.768139* 0.0011 FIRE: 44 19:09:16 -896.768142* 0.0011 FIRE: 45 19:09:16 -896.768144* 0.0013 FIRE: 46 19:09:16 -896.768144* 0.0020 FIRE: 47 19:09:16 -896.768144* 0.0019 FIRE: 48 19:09:16 -896.768145* 0.0019 FIRE: 49 19:09:16 -896.768145* 0.0018 FIRE: 50 19:09:16 -896.768145* 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190323 Iterations: 555 Function evaluations: 943 Current VFE: 1.190322829372576 Energy of Supercell: -901.4805056425631 Unrelaxed Cell Volume: 2955.906228794415 Current Relaxed Cell Volume: 2953.864446497011 Current Relaxation Volume: 2.0417822974036426 Current Cell: [[ 1.43481813e+01 0.00000000e+00 0.00000000e+00] [-6.15157082e-08 1.43481812e+01 0.00000000e+00] [ 5.18984527e-08 -2.35012119e-07 1.43481812e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:26 -896.768775* 0.0029 FIRE: 1 19:09:26 -896.768776* 0.0027 FIRE: 2 19:09:26 -896.768778* 0.0022 FIRE: 3 19:09:26 -896.768781* 0.0016 FIRE: 4 19:09:26 -896.768783* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190314 Iterations: 141 Function evaluations: 323 Current VFE: 1.1903144270910389 Energy of Supercell: -901.4805056425631 Unrelaxed Cell Volume: 2955.906228794415 Current Relaxed Cell Volume: 2953.8584540318266 Current Relaxation Volume: 2.047774762588233 Current Cell: [[ 1.43481714e+01 0.00000000e+00 0.00000000e+00] [-6.10601295e-08 1.43481714e+01 0.00000000e+00] [ 5.34274684e-08 -2.41120626e-07 1.43481718e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:29 -896.768783* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190314 Iterations: 116 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:32 -896.768783* 0.0008 FIRE: 1 19:09:32 -896.768783* 0.0008 FIRE: 2 19:09:32 -896.768784* 0.0007 FIRE: 3 19:09:32 -896.768784* 0.0006 FIRE: 4 19:09:32 -896.768785* 0.0005 FIRE: 5 19:09:32 -896.768786* 0.0004 FIRE: 6 19:09:32 -896.768787* 0.0003 FIRE: 7 19:09:32 -896.768787* 0.0003 FIRE: 8 19:09:32 -896.768788* 0.0002 FIRE: 9 19:09:32 -896.768788* 0.0001 FIRE: 10 19:09:32 -896.768788* 0.0001 FIRE: 11 19:09:32 -896.768788* 0.0001 FIRE: 12 19:09:32 -896.768788* 0.0001 FIRE: 13 19:09:32 -896.768788* 0.0001 FIRE: 14 19:09:32 -896.768788* 0.0001 FIRE: 15 19:09:32 -896.768788* 0.0001 FIRE: 16 19:09:32 -896.768788* 0.0001 FIRE: 17 19:09:32 -896.768788* 0.0001 FIRE: 18 19:09:32 -896.768788* 0.0000 FIRE: 19 19:09:32 -896.768788* 0.0000 FIRE: 20 19:09:32 -896.768788* 0.0000 Optimization terminated successfully. Current function value: 1.190309 Iterations: 179 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.190309026870409 Vacancy Formation Energy (unrelaxed): 1.2111183290601275 Unrelaxed Cell Volume: 2955.906228794415 Relaxed Cell Volume: 2953.8584540318266 Relaxation Volume: 2.047774762588233 Relaxed Cell Vector: [14.348163111139185, -6.267097663980746e-08, 14.348163282818716, 5.3774556438801535e-08, -2.383939427522567e-07, 14.348163244230635] Unrelaxed Cell Vector: [14.351486414670944, 0.0, 14.351486414670944, 0.0, 0.0, 14.351486414670944] Relaxed Cell: [[ 1.43481631e+01 0.00000000e+00 0.00000000e+00] [-6.26709766e-08 1.43481633e+01 0.00000000e+00] [ 5.37745564e-08 -2.38393943e-07 1.43481632e+01]] Unrelaxed Cell: [[14.35148641 0. 0. ] [ 0. 14.35148641 0. ] [ 0. 0. 14.35148641]] Supercell Size: 5 Unrelaxed Cell: [[17.93935802 0. 0. ] [ 0. 17.93935802 0. ] [ 0. 0. 17.93935802]] Unrelaxed Cell Vector: [17.93935801833868, 0.0, 17.93935801833868, 0.0, 0.0, 17.93935801833868] Unrelaxed Cell Energy: -1760.7041125831122 Energy of Unrelaxed Cell With Vacancy: -1760.7041125831122 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:37 -1755.971586* 0.1279 FIRE: 1 19:09:37 -1755.973649* 0.1191 FIRE: 2 19:09:37 -1755.977237* 0.1022 FIRE: 3 19:09:37 -1755.981444* 0.0785 FIRE: 4 19:09:37 -1755.985283* 0.0501 FIRE: 5 19:09:37 -1755.987993* 0.0249 FIRE: 6 19:09:37 -1755.989313* 0.0243 FIRE: 7 19:09:37 -1755.989565* 0.0305 FIRE: 8 19:09:37 -1755.989635* 0.0297 FIRE: 9 19:09:37 -1755.989769* 0.0281 FIRE: 10 19:09:37 -1755.989956* 0.0258 FIRE: 11 19:09:37 -1755.990180* 0.0228 FIRE: 12 19:09:37 -1755.990424* 0.0192 FIRE: 13 19:09:37 -1755.990667* 0.0151 FIRE: 14 19:09:37 -1755.990893* 0.0106 FIRE: 15 19:09:37 -1755.991105* 0.0079 FIRE: 16 19:09:37 -1755.991281* 0.0075 FIRE: 17 19:09:37 -1755.991403* 0.0067 FIRE: 18 19:09:37 -1755.991472* 0.0115 FIRE: 19 19:09:37 -1755.991516* 0.0153 FIRE: 20 19:09:37 -1755.991563* 0.0173 FIRE: 21 19:09:37 -1755.991642* 0.0169 FIRE: 22 19:09:37 -1755.991755* 0.0138 FIRE: 23 19:09:37 -1755.991865* 0.0082 FIRE: 24 19:09:37 -1755.991914* 0.0043 FIRE: 25 19:09:37 -1755.991921* 0.0042 FIRE: 26 19:09:37 -1755.991933* 0.0039 FIRE: 27 19:09:37 -1755.991949* 0.0035 FIRE: 28 19:09:37 -1755.991966* 0.0030 FIRE: 29 19:09:37 -1755.991984* 0.0024 FIRE: 30 19:09:37 -1755.991999* 0.0019 FIRE: 31 19:09:37 -1755.992011* 0.0013 FIRE: 32 19:09:37 -1755.992019* 0.0011 FIRE: 33 19:09:37 -1755.992024* 0.0015 FIRE: 34 19:09:37 -1755.992025* 0.0017 FIRE: 35 19:09:37 -1755.992025* 0.0016 FIRE: 36 19:09:37 -1755.992026* 0.0016 FIRE: 37 19:09:37 -1755.992026* 0.0015 FIRE: 38 19:09:37 -1755.992027* 0.0014 FIRE: 39 19:09:37 -1755.992029* 0.0012 FIRE: 40 19:09:37 -1755.992030* 0.0010 FIRE: 41 19:09:37 -1755.992031* 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190345 Iterations: 440 Function evaluations: 786 Current VFE: 1.1903448537048007 Energy of Supercell: -1760.7041125831122 Unrelaxed Cell Volume: 5773.2543531140955 Current Relaxed Cell Volume: 5771.201363879884 Current Relaxation Volume: 2.0529892342110543 Current Cell: [[ 1.79372314e+01 0.00000000e+00 0.00000000e+00] [ 8.81538528e-08 1.79372313e+01 0.00000000e+00] [ 1.91241417e-07 -1.77299643e-07 1.79372313e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:05 -1755.992360* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190345 Iterations: 115 Function evaluations: 277 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:13 -1755.992360* 0.0009 FIRE: 1 19:10:13 -1755.992360* 0.0008 FIRE: 2 19:10:13 -1755.992361* 0.0006 FIRE: 3 19:10:13 -1755.992362* 0.0004 FIRE: 4 19:10:13 -1755.992362* 0.0003 FIRE: 5 19:10:13 -1755.992363* 0.0004 FIRE: 6 19:10:14 -1755.992363* 0.0004 FIRE: 7 19:10:14 -1755.992363* 0.0004 FIRE: 8 19:10:14 -1755.992363* 0.0004 FIRE: 9 19:10:14 -1755.992363* 0.0003 FIRE: 10 19:10:14 -1755.992364* 0.0003 FIRE: 11 19:10:14 -1755.992363* 0.0004 FIRE: 12 19:10:14 -1755.992363* 0.0004 FIRE: 13 19:10:14 -1755.992364* 0.0004 FIRE: 14 19:10:14 -1755.992364* 0.0003 FIRE: 15 19:10:14 -1755.992364* 0.0002 FIRE: 16 19:10:14 -1755.992364* 0.0002 FIRE: 17 19:10:14 -1755.992364* 0.0001 FIRE: 18 19:10:14 -1755.992364* 0.0001 FIRE: 19 19:10:14 -1755.992364* 0.0001 FIRE: 20 19:10:14 -1755.992364* 0.0001 Optimization terminated successfully. Current function value: 1.190341 Iterations: 167 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1903406025965069 Vacancy Formation Energy (unrelaxed): 1.2111183290569443 Unrelaxed Cell Volume: 5773.2543531140955 Relaxed Cell Volume: 5771.201363879884 Relaxation Volume: 2.0529892342110543 Relaxed Cell Vector: [17.937232489041335, 8.929310836858654e-08, 17.93723239483424, 1.8806023997404847e-07, -1.8341318550264448e-07, 17.937232681884375] Unrelaxed Cell Vector: [17.93935801833868, 0.0, 17.93935801833868, 0.0, 0.0, 17.93935801833868] Relaxed Cell: [[ 1.79372325e+01 0.00000000e+00 0.00000000e+00] [ 8.92931084e-08 1.79372324e+01 0.00000000e+00] [ 1.88060240e-07 -1.83413186e-07 1.79372327e+01]] Unrelaxed Cell: [[17.93935802 0. 0. ] [ 0. 17.93935802 0. ] [ 0. 0. 17.93935802]] Supercell Size: 6 Unrelaxed Cell: [[21.52722962 0. 0. ] [ 0. 21.52722962 0. ] [ 0. 0. 21.52722962]] Unrelaxed Cell Vector: [21.527229622006416, 0.0, 21.527229622006416, 0.0, 0.0, 21.527229622006416] Unrelaxed Cell Energy: -3042.4967065436613 Energy of Unrelaxed Cell With Vacancy: -3042.4967065436613 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:32 -3037.764180* 0.1279 FIRE: 1 19:10:32 -3037.766243* 0.1191 FIRE: 2 19:10:33 -3037.769831* 0.1022 FIRE: 3 19:10:33 -3037.774038* 0.0785 FIRE: 4 19:10:33 -3037.777877* 0.0501 FIRE: 5 19:10:33 -3037.780587* 0.0249 FIRE: 6 19:10:33 -3037.781907* 0.0243 FIRE: 7 19:10:33 -3037.782159* 0.0305 FIRE: 8 19:10:33 -3037.782229* 0.0297 FIRE: 9 19:10:33 -3037.782363* 0.0281 FIRE: 10 19:10:33 -3037.782550* 0.0258 FIRE: 11 19:10:33 -3037.782774* 0.0228 FIRE: 12 19:10:33 -3037.783018* 0.0192 FIRE: 13 19:10:33 -3037.783261* 0.0151 FIRE: 14 19:10:33 -3037.783487* 0.0106 FIRE: 15 19:10:33 -3037.783699* 0.0079 FIRE: 16 19:10:33 -3037.783875* 0.0075 FIRE: 17 19:10:33 -3037.783997* 0.0067 FIRE: 18 19:10:33 -3037.784067* 0.0115 FIRE: 19 19:10:33 -3037.784113* 0.0153 FIRE: 20 19:10:33 -3037.784162* 0.0173 FIRE: 21 19:10:33 -3037.784246* 0.0169 FIRE: 22 19:10:33 -3037.784368* 0.0138 FIRE: 23 19:10:33 -3037.784495* 0.0082 FIRE: 24 19:10:33 -3037.784570* 0.0043 FIRE: 25 19:10:33 -3037.784570* 0.0064 FIRE: 26 19:10:33 -3037.784580* 0.0061 FIRE: 27 19:10:34 -3037.784599* 0.0054 FIRE: 28 19:10:34 -3037.784623* 0.0045 FIRE: 29 19:10:34 -3037.784648* 0.0034 FIRE: 30 19:10:34 -3037.784670* 0.0022 FIRE: 31 19:10:34 -3037.784688* 0.0014 FIRE: 32 19:10:34 -3037.784700* 0.0017 FIRE: 33 19:10:34 -3037.784712* 0.0022 FIRE: 34 19:10:34 -3037.784718* 0.0025 FIRE: 35 19:10:34 -3037.784724* 0.0024 FIRE: 36 19:10:34 -3037.784730* 0.0019 FIRE: 37 19:10:34 -3037.784736* 0.0011 FIRE: 38 19:10:34 -3037.784735* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190377 Iterations: 499 Function evaluations: 839 Current VFE: 1.1903767586532013 Energy of Supercell: -3042.4967065436613 Unrelaxed Cell Volume: 9976.183522181165 Current Relaxed Cell Volume: 9974.135417053827 Current Relaxation Volume: 2.0481051273382036 Current Cell: [[2.15257563e+01 0.00000000e+00 0.00000000e+00] [5.72942664e-07 2.15257566e+01 0.00000000e+00] [8.48298816e-08 4.67678076e-07 2.15257561e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:35 -3037.784922* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.190377 Iterations: 134 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:55 -3037.784922* 0.0008 FIRE: 1 19:11:55 -3037.784923* 0.0008 FIRE: 2 19:11:55 -3037.784925* 0.0007 FIRE: 3 19:11:55 -3037.784927* 0.0006 FIRE: 4 19:11:55 -3037.784929* 0.0005 FIRE: 5 19:11:55 -3037.784931* 0.0005 FIRE: 6 19:11:55 -3037.784932* 0.0003 FIRE: 7 19:11:55 -3037.784933* 0.0003 FIRE: 8 19:11:55 -3037.784933* 0.0002 FIRE: 9 19:11:55 -3037.784933* 0.0002 FIRE: 10 19:11:55 -3037.784934* 0.0002 FIRE: 11 19:11:55 -3037.784934* 0.0002 FIRE: 12 19:11:55 -3037.784934* 0.0002 FIRE: 13 19:11:55 -3037.784934* 0.0002 FIRE: 14 19:11:55 -3037.784934* 0.0002 FIRE: 15 19:11:55 -3037.784934* 0.0001 FIRE: 16 19:11:55 -3037.784934* 0.0001 FIRE: 17 19:11:55 -3037.784934* 0.0001 FIRE: 18 19:11:56 -3037.784934* 0.0001 FIRE: 19 19:11:56 -3037.784934* 0.0001 FIRE: 20 19:11:56 -3037.784934* 0.0001 Optimization terminated successfully. Current function value: 1.190364 Iterations: 178 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1903639958813983 Vacancy Formation Energy (unrelaxed): 1.2111183290662666 Unrelaxed Cell Volume: 9976.183522181165 Relaxed Cell Volume: 9974.135417053827 Relaxation Volume: 2.0481051273382036 Relaxed Cell Vector: [21.52575472940462, 5.635353954683142e-07, 21.52575393449372, 8.781038888305072e-08, 4.671091647268802e-07, 21.525754620286957] Unrelaxed Cell Vector: [21.527229622006416, 0.0, 21.527229622006416, 0.0, 0.0, 21.527229622006416] Relaxed Cell: [[2.15257547e+01 0.00000000e+00 0.00000000e+00] [5.63535395e-07 2.15257539e+01 0.00000000e+00] [8.78103889e-08 4.67109165e-07 2.15257546e+01]] Unrelaxed Cell: [[21.52722962 0. 0. ] [ 0. 21.52722962 0. ] [ 0. 0. 21.52722962]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2111183290601275, 1.2111183290569443, 1.2111183290662666] Formation Energy By Size: [1.190309026870409, 1.1903406025965069, 1.1903639958813983] Relaxation Volume By Size: [2.047774762588233, 2.0529892342110543, 2.0481051273382036] [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: [1.21111833 1.21111833] Fitting Results: (array([1.21111833e+00, 4.17428377e-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: [1.19030903 1.1903406 ] Fitting Results: (array([ 1.19037373, -0.00414108]), 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: [2.04777476 2.05298923] Fitting Results: (array([ 2.05846016, -0.68386513]), 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: [1.21111833 1.21111833] Fitting Results: (array([ 1.21111833e+00, -2.76604051e-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: [1.1903406 1.190364 ] Fitting Results: (array([ 1.19039613, -0.00694086]), 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: [2.05298923 2.04810513] Fitting Results: (array([2.04139619, 1.44913061]), 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: [1.21111833 1.21111833 1.21111833] Fitting Results: (array([ 1.21111833e+00, -3.92074188e-10]), array([3.51529921e-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: [1.19030903 1.1903406 1.190364 ] Fitting Results: (array([ 1.19038358, -0.00485306]), array([2.71907874e-11]), 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: [2.04777476 2.05298923 2.04810513] Fitting Results: (array([ 2.05095524, -0.14144872]), array([1.57816392e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.21111833 1.21111833 1.21111833] Fitting Results: (array([ 1.21111833e+00, -1.65726818e-08, 5.61733854e-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: [1.19030903 1.1903406 1.190364 ] Fitting Results: (array([ 1.19041423, -0.0190837 , 0.0494038 ]), 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: [2.04777476 2.05298923 2.04810513] Fitting Results: (array([ 2.02760941, 10.70006027, -37.63791055]), 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: [1.21111833 1.21111833 1.21111833] Fitting Results: (array([ 1.21111833e+00, -8.93228643e-09, 1.08583502e-07]), 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: [1.19030903 1.1903406 1.190364 ] Fitting Results: (array([ 1.19040896, -0.01236407, 0.09549785]), 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: [2.04777476 2.05298923 2.04810513] Fitting Results: (array([ 2.03162455, 5.58075838, -72.75431397]), 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: [1.21111833 1.21111833 1.21111833] Fitting Results: (array([ 1.21111833e+00, -6.42254964e-09, 2.89524432e-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: [1.19030903 1.1903406 1.190364 ] Fitting Results: (array([ 1.19040556, -0.01015679, 0.25463316]), 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: [2.04777476 2.05298923 2.04810513] Fitting Results: (array([ 2.03421136, 3.89915688, -193.99034954]), 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: [[1.211118329053604, 1.2111183290790724], [1.2111183290648049], [1.2111183290996488], [1.2111183290936565], [1.2111183290897947]] Formation Energy Fits By Size: [[1.1903737312271663, 1.1903961295144911], [1.1903835822406488], [1.1904142261439854], [1.1904089558433115], [1.1904055603723116]] Relaxation Volume Fits By Size: [[2.058460155257947, 2.0413961893260466], [2.050955235081602], [2.0276094089042447], [2.0316245476445394], [2.0342113615652444]] [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" 1.2111183290790724 "source-unit" "eV" "source-std-uncert-value" 1.2762771802970962e-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" 3.587871603667736 "source-unit" "angstrom" } "host-b" { "source-value" 3.587871603667736 "source-unit" "angstrom" } "host-c" { "source-value" 3.587871603667736 "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" 3.52140822516625 "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" 3.587871603667736 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.587871603667736 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.587871603667736 "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" 1.1903961295144911 "source-unit" "eV" "source-std-uncert-value" 2.2144442714747142e-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" 3.587871603667736 "source-unit" "angstrom" } "host-b" { "source-value" 3.587871603667736 "source-unit" "angstrom" } "host-c" { "source-value" 3.587871603667736 "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" 3.52140822516625 "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" 3.587871603667736 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.587871603667736 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.587871603667736 "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" 2.0413961893260466 "source-unit" "angstrom^3" "source-std-uncert-value" 0.014041918954110767 } "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" 3.587871603667736 "source-unit" "angstrom" } "host-b" { "source-value" 3.587871603667736 "source-unit" "angstrom" } "host-c" { "source-value" 3.587871603667736 "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" ] } } ]