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: Pb fcc EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 [4.90912222564] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.6364889 0. 0. ] [ 0. 19.6364889 0. ] [ 0. 0. 19.6364889]] Unrelaxed Cell Vector: [19.63648890256, 0.0, 19.63648890256, 0.0, 0.0, 19.63648890256] Unrelaxed Cell Energy: -519.68100358 Energy of Unrelaxed Cell With Vacancy: -519.68100358 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:32:49 -517.218741 0.0798 FIRE: 1 23:32:49 -517.221666 0.0788 FIRE: 2 23:32:49 -517.227354 0.0768 FIRE: 3 23:32:49 -517.235492 0.0738 FIRE: 4 23:32:49 -517.245626 0.0697 FIRE: 5 23:32:49 -517.257196 0.0647 FIRE: 6 23:32:49 -517.269573 0.0588 FIRE: 7 23:32:49 -517.282096 0.0520 FIRE: 8 23:32:49 -517.295321 0.0437 FIRE: 9 23:32:49 -517.308218 0.0335 FIRE: 10 23:32:50 -517.319321 0.0214 FIRE: 11 23:32:50 -517.326862 0.0114 FIRE: 12 23:32:50 -517.329389 0.0134 FIRE: 13 23:32:50 -517.329461 0.0132 FIRE: 14 23:32:50 -517.329603 0.0128 FIRE: 15 23:32:50 -517.329808 0.0123 FIRE: 16 23:32:50 -517.330069 0.0115 FIRE: 17 23:32:50 -517.330376 0.0106 FIRE: 18 23:32:50 -517.330718 0.0095 FIRE: 19 23:32:50 -517.331081 0.0085 FIRE: 20 23:32:50 -517.331494 0.0080 FIRE: 21 23:32:50 -517.331945 0.0073 FIRE: 22 23:32:50 -517.332412 0.0064 FIRE: 23 23:32:50 -517.332867 0.0054 FIRE: 24 23:32:50 -517.333276 0.0042 FIRE: 25 23:32:50 -517.333608 0.0039 FIRE: 26 23:32:50 -517.333852 0.0048 FIRE: 27 23:32:50 -517.334018 0.0058 FIRE: 28 23:32:50 -517.334127 0.0058 FIRE: 29 23:32:50 -517.334191 0.0049 FIRE: 30 23:32:50 -517.334203 0.0048 FIRE: 31 23:32:50 -517.334226 0.0046 FIRE: 32 23:32:50 -517.334258 0.0043 FIRE: 33 23:32:50 -517.334297 0.0038 FIRE: 34 23:32:50 -517.334339 0.0033 FIRE: 35 23:32:50 -517.334382 0.0028 FIRE: 36 23:32:50 -517.334422 0.0021 FIRE: 37 23:32:50 -517.334460 0.0014 FIRE: 38 23:32:50 -517.334489 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307505 Iterations: 304 Function evaluations: 582 Current VFE: 0.307504833515 Energy of Supercell: -519.68100358 Unrelaxed Cell Volume: 7571.66706768 Current Relaxed Cell Volume: 7548.58640406 Current Relaxation Volume: 23.0806636227 Current Cell: [[1.96165163e+01 0.00000000e+00 0.00000000e+00] [7.20235191e-06 1.96165153e+01 0.00000000e+00] [1.11901206e-04 3.04502706e-05 1.96165164e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:32:55 -517.343495 0.0043 FIRE: 1 23:32:55 -517.343502 0.0042 FIRE: 2 23:32:55 -517.343515 0.0041 FIRE: 3 23:32:55 -517.343534 0.0039 FIRE: 4 23:32:55 -517.343558 0.0037 FIRE: 5 23:32:55 -517.343586 0.0034 FIRE: 6 23:32:55 -517.343616 0.0031 FIRE: 7 23:32:55 -517.343647 0.0027 FIRE: 8 23:32:55 -517.343680 0.0023 FIRE: 9 23:32:55 -517.343714 0.0018 FIRE: 10 23:32:55 -517.343745 0.0012 FIRE: 11 23:32:55 -517.343769 0.0007 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307225 Iterations: 155 Function evaluations: 356 Current VFE: 0.307225015189 Energy of Supercell: -519.68100358 Unrelaxed Cell Volume: 7571.66706768 Current Relaxed Cell Volume: 7548.02544085 Current Relaxation Volume: 23.641626823 Current Cell: [[1.96160301e+01 0.00000000e+00 0.00000000e+00] [7.30414301e-06 1.96160301e+01 0.00000000e+00] [1.10388715e-04 3.10399979e-05 1.96160299e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:32:57 -517.343775 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307225 Iterations: 234 Function evaluations: 459 Step Time Energy fmax FIRE: 0 23:33:01 -517.343775 0.0007 FIRE: 1 23:33:01 -517.343775 0.0007 FIRE: 2 23:33:01 -517.343776 0.0007 FIRE: 3 23:33:01 -517.343778 0.0007 FIRE: 4 23:33:01 -517.343779 0.0007 FIRE: 5 23:33:01 -517.343781 0.0007 FIRE: 6 23:33:01 -517.343784 0.0006 FIRE: 7 23:33:01 -517.343786 0.0006 FIRE: 8 23:33:01 -517.343789 0.0006 FIRE: 9 23:33:01 -517.343793 0.0005 FIRE: 10 23:33:01 -517.343796 0.0005 FIRE: 11 23:33:01 -517.343799 0.0004 FIRE: 12 23:33:01 -517.343802 0.0003 FIRE: 13 23:33:01 -517.343805 0.0002 FIRE: 14 23:33:01 -517.343806 0.0002 FIRE: 15 23:33:01 -517.343805 0.0002 FIRE: 16 23:33:01 -517.343806 0.0002 FIRE: 17 23:33:01 -517.343806 0.0002 FIRE: 18 23:33:01 -517.343806 0.0002 FIRE: 19 23:33:01 -517.343806 0.0002 Optimization terminated successfully. Current function value: 0.307193 Iterations: 327 Function evaluations: 659 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.307193303256 Vacancy Formation Energy (unrelaxed): 0.432258754456 Unrelaxed Cell Volume: 7571.66706768 Relaxed Cell Volume: 7548.02544085 Relaxation Volume: 23.641626823 Relaxed Cell Vector: [19.61588033244024, 1.159025281636932e-05, 19.615876177116316, -2.335041305721196e-06, 2.478118400291509e-05, 19.61587968283728] Unrelaxed Cell Vector: [19.63648890256, 0.0, 19.63648890256, 0.0, 0.0, 19.63648890256] Relaxed Cell: [[ 1.96158803e+01 0.00000000e+00 0.00000000e+00] [ 1.15902528e-05 1.96158762e+01 0.00000000e+00] [-2.33504131e-06 2.47811840e-05 1.96158797e+01]] Unrelaxed Cell: [[19.6364889 0. 0. ] [ 0. 19.6364889 0. ] [ 0. 0. 19.6364889]] Supercell Size: 5 Unrelaxed Cell: [[24.54561113 0. 0. ] [ 0. 24.54561113 0. ] [ 0. 0. 24.54561113]] Unrelaxed Cell Vector: [24.5456111282, 0.0, 24.5456111282, 0.0, 0.0, 24.5456111282] Unrelaxed Cell Energy: -1015.00196012 Energy of Unrelaxed Cell With Vacancy: -1015.00196012 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:33:06 -1012.539697 0.0798 FIRE: 1 23:33:06 -1012.542629 0.0788 FIRE: 2 23:33:06 -1012.548335 0.0769 FIRE: 3 23:33:06 -1012.556509 0.0739 FIRE: 4 23:33:06 -1012.566708 0.0698 FIRE: 5 23:33:06 -1012.578383 0.0649 FIRE: 6 23:33:06 -1012.590914 0.0590 FIRE: 7 23:33:06 -1012.603644 0.0523 FIRE: 8 23:33:06 -1012.617166 0.0441 FIRE: 9 23:33:06 -1012.630476 0.0340 FIRE: 10 23:33:06 -1012.642127 0.0220 FIRE: 11 23:33:06 -1012.650327 0.0114 FIRE: 12 23:33:06 -1012.653480 0.0125 FIRE: 13 23:33:06 -1012.653546 0.0124 FIRE: 14 23:33:06 -1012.653674 0.0120 FIRE: 15 23:33:06 -1012.653861 0.0115 FIRE: 16 23:33:06 -1012.654101 0.0108 FIRE: 17 23:33:06 -1012.654384 0.0099 FIRE: 18 23:33:06 -1012.654702 0.0090 FIRE: 19 23:33:06 -1012.655045 0.0079 FIRE: 20 23:33:06 -1012.655440 0.0066 FIRE: 21 23:33:06 -1012.655881 0.0056 FIRE: 22 23:33:06 -1012.656354 0.0051 FIRE: 23 23:33:06 -1012.656838 0.0046 FIRE: 24 23:33:06 -1012.657310 0.0040 FIRE: 25 23:33:06 -1012.657746 0.0035 FIRE: 26 23:33:06 -1012.658133 0.0044 FIRE: 27 23:33:06 -1012.658474 0.0054 FIRE: 28 23:33:06 -1012.658775 0.0056 FIRE: 29 23:33:06 -1012.659032 0.0047 FIRE: 30 23:33:06 -1012.659204 0.0029 FIRE: 31 23:33:06 -1012.659219 0.0025 FIRE: 32 23:33:06 -1012.659227 0.0025 FIRE: 33 23:33:06 -1012.659241 0.0024 FIRE: 34 23:33:06 -1012.659262 0.0023 FIRE: 35 23:33:06 -1012.659288 0.0021 FIRE: 36 23:33:06 -1012.659317 0.0020 FIRE: 37 23:33:06 -1012.659346 0.0018 FIRE: 38 23:33:06 -1012.659375 0.0015 FIRE: 39 23:33:06 -1012.659404 0.0012 FIRE: 40 23:33:06 -1012.659429 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307956 Iterations: 197 Function evaluations: 420 Current VFE: 0.307956414789 Energy of Supercell: -1015.00196012 Unrelaxed Cell Volume: 14788.4122416 Current Relaxed Cell Volume: 14765.1419737 Current Relaxation Volume: 23.2702678767 Current Cell: [[ 2.45327309e+01 0.00000000e+00 0.00000000e+00] [ 1.22187842e-04 2.45327283e+01 0.00000000e+00] [ 4.21471148e-05 -5.46329223e-05 2.45327302e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:33:12 -1012.664000 0.0024 FIRE: 1 23:33:12 -1012.664003 0.0023 FIRE: 2 23:33:12 -1012.664009 0.0023 FIRE: 3 23:33:12 -1012.664018 0.0022 FIRE: 4 23:33:12 -1012.664029 0.0020 FIRE: 5 23:33:12 -1012.664042 0.0019 FIRE: 6 23:33:12 -1012.664057 0.0017 FIRE: 7 23:33:12 -1012.664072 0.0015 FIRE: 8 23:33:12 -1012.664089 0.0013 FIRE: 9 23:33:12 -1012.664107 0.0010 FIRE: 10 23:33:12 -1012.664124 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307831 Iterations: 153 Function evaluations: 356 Current VFE: 0.307831112089 Energy of Supercell: -1015.00196012 Unrelaxed Cell Volume: 14788.4122416 Current Relaxed Cell Volume: 14764.8363803 Current Relaxation Volume: 23.5758613029 Current Cell: [[ 2.45325609e+01 0.00000000e+00 0.00000000e+00] [ 1.21246934e-04 2.45325602e+01 0.00000000e+00] [ 4.29945445e-05 -5.54633327e-05 2.45325606e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:33:16 -1012.664125 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307831 Iterations: 229 Function evaluations: 451 Step Time Energy fmax FIRE: 0 23:33:22 -1012.664125 0.0008 FIRE: 1 23:33:22 -1012.664126 0.0008 FIRE: 2 23:33:22 -1012.664127 0.0008 FIRE: 3 23:33:22 -1012.664129 0.0008 FIRE: 4 23:33:22 -1012.664131 0.0008 FIRE: 5 23:33:22 -1012.664134 0.0007 FIRE: 6 23:33:22 -1012.664137 0.0007 FIRE: 7 23:33:22 -1012.664141 0.0006 FIRE: 8 23:33:22 -1012.664145 0.0006 FIRE: 9 23:33:22 -1012.664149 0.0005 FIRE: 10 23:33:22 -1012.664154 0.0005 FIRE: 11 23:33:22 -1012.664159 0.0004 FIRE: 12 23:33:22 -1012.664163 0.0003 FIRE: 13 23:33:22 -1012.664167 0.0002 FIRE: 14 23:33:22 -1012.664169 0.0001 FIRE: 15 23:33:22 -1012.664169 0.0002 FIRE: 16 23:33:22 -1012.664169 0.0002 FIRE: 17 23:33:22 -1012.664170 0.0002 FIRE: 18 23:33:22 -1012.664170 0.0002 FIRE: 19 23:33:22 -1012.664170 0.0002 Optimization terminated successfully. Current function value: 0.307786 Iterations: 211 Function evaluations: 485 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.307785586283 Vacancy Formation Energy (unrelaxed): 0.432258754481 Unrelaxed Cell Volume: 14788.4122416 Relaxed Cell Volume: 14764.8363803 Relaxation Volume: 23.5758613029 Relaxed Cell Vector: [24.532421291379457, 0.00012109602617515791, 24.532420410881365, 4.394622686601061e-05, -5.579342443219475e-05, 24.532425886379883] Unrelaxed Cell Vector: [24.5456111282, 0.0, 24.5456111282, 0.0, 0.0, 24.5456111282] Relaxed Cell: [[ 2.45324213e+01 0.00000000e+00 0.00000000e+00] [ 1.21096026e-04 2.45324204e+01 0.00000000e+00] [ 4.39462269e-05 -5.57934244e-05 2.45324259e+01]] Unrelaxed Cell: [[24.54561113 0. 0. ] [ 0. 24.54561113 0. ] [ 0. 0. 24.54561113]] Supercell Size: 6 Unrelaxed Cell: [[29.45473335 0. 0. ] [ 0. 29.45473335 0. ] [ 0. 0. 29.45473335]] Unrelaxed Cell Vector: [29.45473335384, 0.0, 29.45473335384, 0.0, 0.0, 29.45473335384] Unrelaxed Cell Energy: -1753.92338708 Energy of Unrelaxed Cell With Vacancy: -1753.92338708 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:33:27 -1751.461124 0.0798 FIRE: 1 23:33:27 -1751.464056 0.0788 FIRE: 2 23:33:27 -1751.469762 0.0769 FIRE: 3 23:33:27 -1751.477939 0.0739 FIRE: 4 23:33:27 -1751.488143 0.0698 FIRE: 5 23:33:27 -1751.499829 0.0649 FIRE: 6 23:33:27 -1751.512376 0.0590 FIRE: 7 23:33:27 -1751.525132 0.0523 FIRE: 8 23:33:27 -1751.538695 0.0441 FIRE: 9 23:33:28 -1751.552070 0.0340 FIRE: 10 23:33:28 -1751.563822 0.0220 FIRE: 11 23:33:28 -1751.572175 0.0113 FIRE: 12 23:33:28 -1751.575549 0.0125 FIRE: 13 23:33:28 -1751.573784 0.0211 FIRE: 14 23:33:28 -1751.573942 0.0208 FIRE: 15 23:33:28 -1751.574251 0.0203 FIRE: 16 23:33:28 -1751.574695 0.0194 FIRE: 17 23:33:28 -1751.575252 0.0184 FIRE: 18 23:33:28 -1751.575895 0.0171 FIRE: 19 23:33:28 -1751.576594 0.0155 FIRE: 20 23:33:28 -1751.577317 0.0138 FIRE: 21 23:33:28 -1751.578106 0.0117 FIRE: 22 23:33:28 -1751.578918 0.0092 FIRE: 23 23:33:28 -1751.579691 0.0063 FIRE: 24 23:33:28 -1751.580347 0.0035 FIRE: 25 23:33:28 -1751.580811 0.0037 FIRE: 26 23:33:28 -1751.581050 0.0054 FIRE: 27 23:33:28 -1751.581104 0.0069 FIRE: 28 23:33:28 -1751.581122 0.0068 FIRE: 29 23:33:28 -1751.581157 0.0066 FIRE: 30 23:33:28 -1751.581208 0.0063 FIRE: 31 23:33:28 -1751.581272 0.0059 FIRE: 32 23:33:28 -1751.581346 0.0055 FIRE: 33 23:33:28 -1751.581428 0.0051 FIRE: 34 23:33:28 -1751.581513 0.0046 FIRE: 35 23:33:28 -1751.581609 0.0039 FIRE: 36 23:33:28 -1751.581710 0.0032 FIRE: 37 23:33:28 -1751.581811 0.0023 FIRE: 38 23:33:28 -1751.581904 0.0013 FIRE: 39 23:33:28 -1751.581985 0.0012 FIRE: 40 23:33:28 -1751.582051 0.0019 FIRE: 41 23:33:28 -1751.582109 0.0026 FIRE: 42 23:33:28 -1751.582170 0.0030 FIRE: 43 23:33:28 -1751.582242 0.0030 FIRE: 44 23:33:28 -1751.582326 0.0029 FIRE: 45 23:33:28 -1751.582405 0.0023 FIRE: 46 23:33:28 -1751.582448 0.0011 FIRE: 47 23:33:28 -1751.582434 0.0018 FIRE: 48 23:33:28 -1751.582437 0.0017 FIRE: 49 23:33:28 -1751.582442 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308274 Iterations: 182 Function evaluations: 403 Current VFE: 0.308273508792 Energy of Supercell: -1753.92338708 Unrelaxed Cell Volume: 25554.3763534 Current Relaxed Cell Volume: 25530.9385714 Current Relaxation Volume: 23.4377819704 Current Cell: [[ 2.94457256e+01 0.00000000e+00 0.00000000e+00] [ 1.30419261e-04 2.94457249e+01 0.00000000e+00] [ 4.11455555e-05 -4.20168317e-05 2.94457263e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:33:36 -1751.585110 0.0018 FIRE: 1 23:33:36 -1751.585111 0.0018 FIRE: 2 23:33:36 -1751.585115 0.0018 FIRE: 3 23:33:36 -1751.585120 0.0017 FIRE: 4 23:33:36 -1751.585126 0.0016 FIRE: 5 23:33:36 -1751.585133 0.0015 FIRE: 6 23:33:36 -1751.585140 0.0014 FIRE: 7 23:33:36 -1751.585148 0.0012 FIRE: 8 23:33:36 -1751.585157 0.0010 FIRE: 9 23:33:36 -1751.585165 0.0008 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308218 Iterations: 160 Function evaluations: 366 Current VFE: 0.308217882687 Energy of Supercell: -1753.92338708 Unrelaxed Cell Volume: 25554.3763534 Current Relaxed Cell Volume: 25530.7769894 Current Relaxation Volume: 23.5993639797 Current Cell: [[ 2.94456651e+01 0.00000000e+00 0.00000000e+00] [ 1.26922154e-04 2.94456617e+01 0.00000000e+00] [ 4.22791193e-05 -4.27312535e-05 2.94456637e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:33:44 -1751.585165 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308218 Iterations: 224 Function evaluations: 450 Step Time Energy fmax FIRE: 0 23:33:52 -1751.585165 0.0008 FIRE: 1 23:33:52 -1751.585166 0.0008 FIRE: 2 23:33:52 -1751.585167 0.0008 FIRE: 3 23:33:52 -1751.585168 0.0008 FIRE: 4 23:33:52 -1751.585169 0.0007 FIRE: 5 23:33:52 -1751.585171 0.0007 FIRE: 6 23:33:52 -1751.585173 0.0007 FIRE: 7 23:33:52 -1751.585175 0.0006 FIRE: 8 23:33:52 -1751.585178 0.0005 FIRE: 9 23:33:52 -1751.585180 0.0005 FIRE: 10 23:33:52 -1751.585183 0.0004 FIRE: 11 23:33:52 -1751.585186 0.0003 FIRE: 12 23:33:52 -1751.585189 0.0003 FIRE: 13 23:33:52 -1751.585191 0.0002 FIRE: 14 23:33:52 -1751.585192 0.0002 FIRE: 15 23:33:52 -1751.585193 0.0003 FIRE: 16 23:33:52 -1751.585194 0.0003 FIRE: 17 23:33:52 -1751.585194 0.0003 FIRE: 18 23:33:53 -1751.585194 0.0002 FIRE: 19 23:33:53 -1751.585194 0.0002 Optimization terminated successfully. Current function value: 0.308188 Iterations: 211 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.308188357381 Vacancy Formation Energy (unrelaxed): 0.432258754481 Unrelaxed Cell Volume: 25554.3763534 Relaxed Cell Volume: 25530.7769894 Relaxation Volume: 23.5993639797 Relaxed Cell Vector: [29.44556422142157, 0.00012737499678010285, 29.445566529574556, 4.227241936468244e-05, -4.359230448406694e-05, 29.445567065641477] Unrelaxed Cell Vector: [29.45473335384, 0.0, 29.45473335384, 0.0, 0.0, 29.45473335384] Relaxed Cell: [[ 2.94455642e+01 0.00000000e+00 0.00000000e+00] [ 1.27374997e-04 2.94455665e+01 0.00000000e+00] [ 4.22724194e-05 -4.35923045e-05 2.94455671e+01]] Unrelaxed Cell: [[29.45473335 0. 0. ] [ 0. 29.45473335 0. ] [ 0. 0. 29.45473335]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.4322587544561429, 0.4322587544805856, 0.43225875448092665] Formation Energy By Size: [0.30719330325609917, 0.307785586283444, 0.30818835738091366] Relaxation Volume By Size: [23.641626822993203, 23.57586130294294, 23.59936397970887] [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: [0.43225875 0.43225875] Fitting Results: (array([ 4.32258755e-01, -3.20560372e-09]), 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: [0.3071933 0.30778559] Fitting Results: (array([ 0.308407 , -0.07767646]), 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: [23.64162682 23.5758613 ] Fitting Results: (array([23.50686141, 8.62498624]), 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: [0.43225875 0.43225875] Fitting Results: (array([ 4.32258754e-01, -1.01206262e-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: [0.30778559 0.30818836] Fitting Results: (array([ 0.30874161, -0.11950351]), 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: [23.5758613 23.59936398] Fitting Results: (array([23.63164788, -6.97332168]), 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: [0.43225875 0.43225875 0.43225875] Fitting Results: (array([ 4.32258754e-01, -2.41615777e-09]), array([3.34295034e-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: [0.3071933 0.30778559 0.30818836] Fitting Results: (array([ 0.30855417, -0.088313 ]), array([6.0685733e-09]), 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: [23.64162682 23.5758613 23.59936398] Fitting Results: (array([23.56174387, 4.65836873]), array([0.00084397]), 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: [0.43225875 0.43225875 0.43225875] Fitting Results: (array([ 4.32258754e-01, 1.33628119e-08, -5.47790395e-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: [0.3071933 0.30778559 0.30818836] Fitting Results: (array([ 0.30901197, -0.30090992, 0.73806184]), 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: [23.64162682 23.5758613 23.59936398] Fitting Results: (array([ 23.73246873, -74.6241128 , 275.24092365]), 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: [0.43225875 0.43225875 0.43225875] Fitting Results: (array([ 4.32258754e-01, 5.91206778e-09, -1.05888222e-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: [0.3071933 0.30778559 0.30818836] Fitting Results: (array([ 0.30893323, -0.2005228 , 1.4266781 ]), 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: [23.64162682 23.5758613 23.59936398] Fitting Results: (array([ 23.70310656, -37.18735393, 532.04240841]), 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: [0.43225875 0.43225875 0.43225875] Fitting Results: (array([ 4.32258754e-01, 3.46462811e-09, -2.82337804e-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: [0.3071933 0.30778559 0.30818836] Fitting Results: (array([ 0.30888251, -0.16754738, 3.80406011]), 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: [23.64162682 23.5758613 23.59936398] Fitting Results: (array([ 23.68418955, -24.89003073, 1418.62505659]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.4322587545062302, 0.4322587544813951]) list([0.4322587544953075]) list([0.4322587544613298]) list([0.4322587544671735]) list([0.4322587544709381])] Formation Energy Fits By Size: [list([0.3084069979842646, 0.3087416143829325]) list([0.3085541659621967]) list([0.30901196670503484]) list([0.3089332317104393]) list([0.3088825054981609])] Relaxation Volume Fits By Size: [list([23.506861413054125, 23.63164787636537]) list([23.561743874140657]) list([23.732468727517485]) list([23.703106563697848]) list([23.684189545127975])] [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" 0.4322587544813951 "source-unit" "eV" "source-std-uncert-value" 2.95253059903257e-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" 4.90912222564 "source-unit" "angstrom" } "host-b" { "source-value" 4.90912222564 "source-unit" "angstrom" } "host-c" { "source-value" 4.90912222564 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.030003920234716 "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" 4.90912222564 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.90912222564 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.90912222564 "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" [ "Pb" ] } } { "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" 0.3087416143829325 "source-unit" "eV" "source-std-uncert-value" 0.0002719597796732777 } "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" 4.90912222564 "source-unit" "angstrom" } "host-b" { "source-value" 4.90912222564 "source-unit" "angstrom" } "host-c" { "source-value" 4.90912222564 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.030003920234716 "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" 4.90912222564 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.90912222564 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.90912222564 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 23.63164787636537 "source-unit" "angstrom^3" "source-std-uncert-value" 0.2729474455114884 } "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" 4.90912222564 "source-unit" "angstrom" } "host-b" { "source-value" 4.90912222564 "source-unit" "angstrom" } "host-c" { "source-value" 4.90912222564 "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" [ "Pb" ] } } ]