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: Pd fcc EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 [3.8733648657798767] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.49345946 0. 0. ] [ 0. 15.49345946 0. ] [ 0. 0. 15.49345946]] Unrelaxed Cell Vector: [15.493459463119507, 0.0, 15.493459463119507, 0.0, 0.0, 15.493459463119507] Unrelaxed Cell Energy: -1001.7231341431541 Energy of Unrelaxed Cell With Vacancy: -1001.7231341431541 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:18 -996.271514* 0.2979 FIRE: 1 13:49:18 -996.281859* 0.2727 FIRE: 2 13:49:18 -996.299237* 0.2247 FIRE: 3 13:49:18 -996.318312* 0.1585 FIRE: 4 13:49:18 -996.333786* 0.0811 FIRE: 5 13:49:18 -996.342522* 0.0598 FIRE: 6 13:49:18 -996.344909* 0.0628 FIRE: 7 13:49:18 -996.345278* 0.0606 FIRE: 8 13:49:18 -996.345976* 0.0562 FIRE: 9 13:49:18 -996.346932* 0.0499 FIRE: 10 13:49:18 -996.348045* 0.0417 FIRE: 11 13:49:18 -996.349207* 0.0334 FIRE: 12 13:49:18 -996.350310* 0.0269 FIRE: 13 13:49:18 -996.351263* 0.0200 FIRE: 14 13:49:18 -996.352073* 0.0169 FIRE: 15 13:49:18 -996.352658* 0.0164 FIRE: 16 13:49:18 -996.353009* 0.0274 FIRE: 17 13:49:18 -996.353215* 0.0356 FIRE: 18 13:49:18 -996.353411* 0.0392 FIRE: 19 13:49:18 -996.353683* 0.0370 FIRE: 20 13:49:18 -996.353990* 0.0283 FIRE: 21 13:49:18 -996.354152* 0.0136 FIRE: 22 13:49:18 -996.354179* 0.0132 FIRE: 23 13:49:18 -996.354230* 0.0124 FIRE: 24 13:49:18 -996.354299* 0.0112 FIRE: 25 13:49:18 -996.354379* 0.0096 FIRE: 26 13:49:18 -996.354463* 0.0077 FIRE: 27 13:49:18 -996.354542* 0.0059 FIRE: 28 13:49:18 -996.354608* 0.0048 FIRE: 29 13:49:18 -996.354661* 0.0034 FIRE: 30 13:49:18 -996.354692* 0.0022 FIRE: 31 13:49:18 -996.354698* 0.0049 FIRE: 32 13:49:18 -996.354699* 0.0049 FIRE: 33 13:49:18 -996.354700* 0.0048 FIRE: 34 13:49:18 -996.354703* 0.0047 FIRE: 35 13:49:18 -996.354706* 0.0045 FIRE: 36 13:49:18 -996.354710* 0.0042 FIRE: 37 13:49:18 -996.354714* 0.0040 FIRE: 38 13:49:18 -996.354719* 0.0037 FIRE: 39 13:49:18 -996.354723* 0.0033 FIRE: 40 13:49:18 -996.354728* 0.0028 FIRE: 41 13:49:18 -996.354733* 0.0023 FIRE: 42 13:49:18 -996.354738* 0.0016 FIRE: 43 13:49:18 -996.354742* 0.0010 FIRE: 44 13:49:18 -996.354745* 0.0011 FIRE: 45 13:49:18 -996.354747* 0.0011 FIRE: 46 13:49:18 -996.354748* 0.0012 FIRE: 47 13:49:18 -996.354750* 0.0016 FIRE: 48 13:49:18 -996.354751* 0.0018 FIRE: 49 13:49:18 -996.354751* 0.0016 FIRE: 50 13:49:18 -996.354751* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.451738 Iterations: 375 Function evaluations: 683 Current VFE: 1.4517379298854394 Energy of Supercell: -1001.7231341431541 Unrelaxed Cell Volume: 3719.1628969695466 Current Relaxed Cell Volume: 3714.471117836482 Current Relaxation Volume: 4.691779133064756 Current Cell: [[ 1.54869431e+01 0.00000000e+00 0.00000000e+00] [ 3.01478240e-05 1.54869396e+01 0.00000000e+00] [ 8.61733430e-05 -2.19638202e-06 1.54869423e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:23 -996.358415* 0.0040 FIRE: 1 13:49:23 -996.358417* 0.0036 FIRE: 2 13:49:23 -996.358421* 0.0029 FIRE: 3 13:49:23 -996.358424* 0.0019 FIRE: 4 13:49:23 -996.358426* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.451727 Iterations: 290 Function evaluations: 547 Current VFE: 1.451726784923153 Energy of Supercell: -1001.7231341431541 Unrelaxed Cell Volume: 3719.1628969695466 Current Relaxed Cell Volume: 3714.4646248764616 Current Relaxation Volume: 4.698272093085052 Current Cell: [[ 1.54869320e+01 0.00000000e+00 0.00000000e+00] [-4.69568044e-07 1.54869325e+01 0.00000000e+00] [ 2.09101091e-07 -2.82186887e-06 1.54869333e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:26 -996.358426* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.451727 Iterations: 112 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:28 -996.358426* 0.0008 FIRE: 1 13:49:28 -996.358427* 0.0007 FIRE: 2 13:49:28 -996.358427* 0.0007 FIRE: 3 13:49:28 -996.358427* 0.0005 FIRE: 4 13:49:28 -996.358428* 0.0004 FIRE: 5 13:49:28 -996.358428* 0.0002 FIRE: 6 13:49:28 -996.358428* 0.0002 FIRE: 7 13:49:28 -996.358428* 0.0002 FIRE: 8 13:49:28 -996.358428* 0.0003 FIRE: 9 13:49:28 -996.358428* 0.0002 FIRE: 10 13:49:28 -996.358428* 0.0002 FIRE: 11 13:49:28 -996.358428* 0.0002 FIRE: 12 13:49:28 -996.358428* 0.0002 FIRE: 13 13:49:28 -996.358428* 0.0002 FIRE: 14 13:49:28 -996.358428* 0.0001 FIRE: 15 13:49:28 -996.358428* 0.0001 FIRE: 16 13:49:28 -996.358428* 0.0001 FIRE: 17 13:49:28 -996.358428* 0.0000 FIRE: 18 13:49:28 -996.358428* 0.0000 FIRE: 19 13:49:28 -996.358428* 0.0000 FIRE: 20 13:49:28 -996.358428* 0.0000 Optimization terminated successfully. Current function value: 1.451725 Iterations: 180 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4517246716910677 Vacancy Formation Energy (unrelaxed): 1.5386389290125635 Unrelaxed Cell Volume: 3719.1628969695466 Relaxed Cell Volume: 3714.4646248764616 Relaxation Volume: 4.698272093085052 Relaxed Cell Vector: [15.48692990706192, -4.812204709466325e-07, 15.486929342879233, 2.11634094274341e-07, -2.7684593767337523e-06, 15.486928983473092] Unrelaxed Cell Vector: [15.493459463119507, 0.0, 15.493459463119507, 0.0, 0.0, 15.493459463119507] Relaxed Cell: [[ 1.54869299e+01 0.00000000e+00 0.00000000e+00] [-4.81220471e-07 1.54869293e+01 0.00000000e+00] [ 2.11634094e-07 -2.76845938e-06 1.54869290e+01]] Unrelaxed Cell: [[15.49345946 0. 0. ] [ 0. 15.49345946 0. ] [ 0. 0. 15.49345946]] Supercell Size: 5 Unrelaxed Cell: [[19.36682433 0. 0. ] [ 0. 19.36682433 0. ] [ 0. 0. 19.36682433]] Unrelaxed Cell Vector: [19.366824328899384, 0.0, 19.366824328899384, 0.0, 0.0, 19.366824328899384] Unrelaxed Cell Energy: -1956.4904963737351 Energy of Unrelaxed Cell With Vacancy: -1956.4904963737351 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:31 -1951.038876* 0.2979 FIRE: 1 13:49:31 -1951.049221* 0.2727 FIRE: 2 13:49:31 -1951.066601* 0.2247 FIRE: 3 13:49:31 -1951.085678* 0.1585 FIRE: 4 13:49:31 -1951.101158* 0.0811 FIRE: 5 13:49:31 -1951.109908* 0.0599 FIRE: 6 13:49:31 -1951.112323* 0.0628 FIRE: 7 13:49:31 -1951.112694* 0.0606 FIRE: 8 13:49:31 -1951.113399* 0.0562 FIRE: 9 13:49:31 -1951.114362* 0.0498 FIRE: 10 13:49:31 -1951.115489* 0.0417 FIRE: 11 13:49:31 -1951.116667* 0.0336 FIRE: 12 13:49:31 -1951.117791* 0.0272 FIRE: 13 13:49:31 -1951.118771* 0.0203 FIRE: 14 13:49:31 -1951.119623* 0.0172 FIRE: 15 13:49:31 -1951.120267* 0.0168 FIRE: 16 13:49:31 -1951.120704* 0.0274 FIRE: 17 13:49:31 -1951.121032* 0.0359 FIRE: 18 13:49:31 -1951.121397* 0.0397 FIRE: 19 13:49:31 -1951.121898* 0.0376 FIRE: 20 13:49:31 -1951.122495* 0.0291 FIRE: 21 13:49:31 -1951.122980* 0.0143 FIRE: 22 13:49:31 -1951.123086* 0.0083 FIRE: 23 13:49:31 -1951.123113* 0.0080 FIRE: 24 13:49:31 -1951.123163* 0.0074 FIRE: 25 13:49:31 -1951.123228* 0.0067 FIRE: 26 13:49:31 -1951.123300* 0.0058 FIRE: 27 13:49:31 -1951.123369* 0.0048 FIRE: 28 13:49:31 -1951.123428* 0.0039 FIRE: 29 13:49:31 -1951.123473* 0.0033 FIRE: 30 13:49:31 -1951.123505* 0.0039 FIRE: 31 13:49:31 -1951.123524* 0.0044 FIRE: 32 13:49:31 -1951.123533* 0.0044 FIRE: 33 13:49:31 -1951.123535* 0.0043 FIRE: 34 13:49:31 -1951.123538* 0.0041 FIRE: 35 13:49:31 -1951.123542* 0.0039 FIRE: 36 13:49:31 -1951.123547* 0.0035 FIRE: 37 13:49:31 -1951.123553* 0.0031 FIRE: 38 13:49:31 -1951.123558* 0.0026 FIRE: 39 13:49:31 -1951.123563* 0.0021 FIRE: 40 13:49:31 -1951.123568* 0.0015 FIRE: 41 13:49:31 -1951.123571* 0.0012 FIRE: 42 13:49:31 -1951.123574* 0.0014 FIRE: 43 13:49:31 -1951.123574* 0.0015 FIRE: 44 13:49:31 -1951.123574* 0.0015 FIRE: 45 13:49:31 -1951.123574* 0.0015 FIRE: 46 13:49:31 -1951.123574* 0.0014 FIRE: 47 13:49:31 -1951.123575* 0.0014 FIRE: 48 13:49:31 -1951.123575* 0.0013 FIRE: 49 13:49:31 -1951.123575* 0.0012 FIRE: 50 13:49:31 -1951.123576* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.452059 Iterations: 331 Function evaluations: 619 Current VFE: 1.4520590124948285 Energy of Supercell: -1956.4904963737351 Unrelaxed Cell Volume: 7263.990033143638 Current Relaxed Cell Volume: 7259.297658629378 Current Relaxation Volume: 4.692374514260337 Current Cell: [[ 1.93626531e+01 0.00000000e+00 0.00000000e+00] [-6.49837542e-08 1.93626538e+01 0.00000000e+00] [-9.24371097e-06 1.43470702e-05 1.93626529e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:38 -1951.125456* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.452059 Iterations: 181 Function evaluations: 385 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:41 -1951.125456* 0.0007 FIRE: 1 13:49:41 -1951.125457* 0.0007 FIRE: 2 13:49:41 -1951.125457* 0.0006 FIRE: 3 13:49:42 -1951.125458* 0.0005 FIRE: 4 13:49:42 -1951.125459* 0.0003 FIRE: 5 13:49:42 -1951.125459* 0.0003 FIRE: 6 13:49:42 -1951.125459* 0.0003 FIRE: 7 13:49:42 -1951.125460* 0.0003 FIRE: 8 13:49:42 -1951.125460* 0.0003 FIRE: 9 13:49:42 -1951.125460* 0.0003 FIRE: 10 13:49:42 -1951.125460* 0.0002 FIRE: 11 13:49:42 -1951.125460* 0.0002 FIRE: 12 13:49:42 -1951.125460* 0.0002 FIRE: 13 13:49:42 -1951.125460* 0.0002 FIRE: 14 13:49:42 -1951.125460* 0.0001 FIRE: 15 13:49:42 -1951.125460* 0.0001 FIRE: 16 13:49:42 -1951.125460* 0.0001 FIRE: 17 13:49:42 -1951.125460* 0.0001 FIRE: 18 13:49:42 -1951.125460* 0.0001 FIRE: 19 13:49:42 -1951.125460* 0.0001 FIRE: 20 13:49:42 -1951.125460* 0.0001 Optimization terminated successfully. Current function value: 1.452055 Iterations: 211 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4520551171958687 Vacancy Formation Energy (unrelaxed): 1.5386389290142688 Unrelaxed Cell Volume: 7263.990033143638 Relaxed Cell Volume: 7259.297658629378 Relaxation Volume: 4.692374514260337 Relaxed Cell Vector: [19.36265335183429, -1.2970765485056976e-07, 19.362653705842394, -2.1464913502738312e-06, 5.453848369638844e-08, 19.362653164867417] Unrelaxed Cell Vector: [19.366824328899384, 0.0, 19.366824328899384, 0.0, 0.0, 19.366824328899384] Relaxed Cell: [[ 1.93626534e+01 0.00000000e+00 0.00000000e+00] [-1.29707655e-07 1.93626537e+01 0.00000000e+00] [-2.14649135e-06 5.45384837e-08 1.93626532e+01]] Unrelaxed Cell: [[19.36682433 0. 0. ] [ 0. 19.36682433 0. ] [ 0. 0. 19.36682433]] Supercell Size: 6 Unrelaxed Cell: [[23.24018919 0. 0. ] [ 0. 23.24018919 0. ] [ 0. 0. 23.24018919]] Unrelaxed Cell Vector: [23.24018919467926, 0.0, 23.24018919467926, 0.0, 0.0, 23.24018919467926] Unrelaxed Cell Energy: -3380.8155777344805 Energy of Unrelaxed Cell With Vacancy: -3380.8155777344805 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:47 -3375.363958* 0.2979 FIRE: 1 13:49:47 -3375.374302* 0.2727 FIRE: 2 13:49:47 -3375.391682* 0.2247 FIRE: 3 13:49:47 -3375.410760* 0.1585 FIRE: 4 13:49:47 -3375.426240* 0.0811 FIRE: 5 13:49:47 -3375.434990* 0.0599 FIRE: 6 13:49:47 -3375.437408* 0.0628 FIRE: 7 13:49:47 -3375.437779* 0.0606 FIRE: 8 13:49:47 -3375.438484* 0.0562 FIRE: 9 13:49:47 -3375.439449* 0.0498 FIRE: 10 13:49:47 -3375.440576* 0.0417 FIRE: 11 13:49:47 -3375.441756* 0.0336 FIRE: 12 13:49:47 -3375.442883* 0.0272 FIRE: 13 13:49:47 -3375.443866* 0.0203 FIRE: 14 13:49:47 -3375.444722* 0.0172 FIRE: 15 13:49:47 -3375.445374* 0.0168 FIRE: 16 13:49:47 -3375.445824* 0.0274 FIRE: 17 13:49:47 -3375.446171* 0.0359 FIRE: 18 13:49:47 -3375.446564* 0.0397 FIRE: 19 13:49:47 -3375.447106* 0.0377 FIRE: 20 13:49:47 -3375.447766* 0.0292 FIRE: 21 13:49:47 -3375.448342* 0.0145 FIRE: 22 13:49:47 -3375.448574* 0.0081 FIRE: 23 13:49:47 -3375.448604* 0.0078 FIRE: 24 13:49:47 -3375.448661* 0.0072 FIRE: 25 13:49:47 -3375.448736* 0.0063 FIRE: 26 13:49:47 -3375.448820* 0.0053 FIRE: 27 13:49:47 -3375.448904* 0.0043 FIRE: 28 13:49:47 -3375.448980* 0.0036 FIRE: 29 13:49:47 -3375.449042* 0.0030 FIRE: 30 13:49:47 -3375.449096* 0.0036 FIRE: 31 13:49:47 -3375.449139* 0.0042 FIRE: 32 13:49:47 -3375.449175* 0.0042 FIRE: 33 13:49:47 -3375.449206* 0.0034 FIRE: 34 13:49:47 -3375.449228* 0.0027 FIRE: 35 13:49:47 -3375.449234* 0.0023 FIRE: 36 13:49:47 -3375.449236* 0.0023 FIRE: 37 13:49:47 -3375.449240* 0.0022 FIRE: 38 13:49:47 -3375.449245* 0.0021 FIRE: 39 13:49:47 -3375.449251* 0.0020 FIRE: 40 13:49:47 -3375.449258* 0.0018 FIRE: 41 13:49:47 -3375.449264* 0.0016 FIRE: 42 13:49:47 -3375.449270* 0.0014 FIRE: 43 13:49:47 -3375.449276* 0.0011 FIRE: 44 13:49:47 -3375.449281* 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.452230 Iterations: 293 Function evaluations: 562 Current VFE: 1.4522300145422378 Energy of Supercell: -3380.8155777344805 Unrelaxed Cell Volume: 12552.174777272217 Current Relaxed Cell Volume: 12547.490636296865 Current Relaxation Volume: 4.68414097535242 Current Cell: [[ 2.32373008e+01 0.00000000e+00 0.00000000e+00] [-5.80038836e-06 2.32372958e+01 0.00000000e+00] [ 2.25160372e-05 8.97719613e-05 2.32372973e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:54 -3375.450367* 0.0012 FIRE: 1 13:49:54 -3375.450368* 0.0012 FIRE: 2 13:49:54 -3375.450369* 0.0010 FIRE: 3 13:49:54 -3375.450371* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.452226 Iterations: 171 Function evaluations: 378 Current VFE: 1.4522256829391154 Energy of Supercell: -3380.8155777344805 Unrelaxed Cell Volume: 12552.174777272217 Current Relaxed Cell Volume: 12547.48952762792 Current Relaxation Volume: 4.685249644297073 Current Cell: [[ 2.32372981e+01 0.00000000e+00 0.00000000e+00] [-8.51007297e-06 2.32372958e+01 0.00000000e+00] [ 2.27157692e-05 -1.07296879e-06 2.32372980e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:59 -3375.450371* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.452226 Iterations: 191 Function evaluations: 394 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:03 -3375.450371* 0.0008 FIRE: 1 13:50:03 -3375.450372* 0.0008 FIRE: 2 13:50:03 -3375.450373* 0.0007 FIRE: 3 13:50:03 -3375.450374* 0.0006 FIRE: 4 13:50:03 -3375.450375* 0.0005 FIRE: 5 13:50:03 -3375.450377* 0.0004 FIRE: 6 13:50:03 -3375.450378* 0.0003 FIRE: 7 13:50:03 -3375.450380* 0.0003 FIRE: 8 13:50:03 -3375.450381* 0.0002 FIRE: 9 13:50:03 -3375.450382* 0.0002 FIRE: 10 13:50:03 -3375.450382* 0.0002 FIRE: 11 13:50:03 -3375.450382* 0.0002 FIRE: 12 13:50:03 -3375.450382* 0.0002 FIRE: 13 13:50:03 -3375.450382* 0.0002 FIRE: 14 13:50:03 -3375.450382* 0.0002 FIRE: 15 13:50:03 -3375.450382* 0.0002 FIRE: 16 13:50:03 -3375.450383* 0.0002 FIRE: 17 13:50:03 -3375.450383* 0.0001 FIRE: 18 13:50:03 -3375.450383* 0.0001 FIRE: 19 13:50:03 -3375.450383* 0.0001 FIRE: 20 13:50:03 -3375.450383* 0.0000 Optimization terminated successfully. Current function value: 1.452214 Iterations: 235 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4522139106397844 Vacancy Formation Energy (unrelaxed): 1.5386389290147235 Unrelaxed Cell Volume: 12552.174777272217 Relaxed Cell Volume: 12547.48952762792 Relaxation Volume: 4.685249644297073 Relaxed Cell Vector: [23.237295425120887, -7.3459735786489095e-06, 23.23729582176533, -1.6763847725972408e-06, -1.553635161281729e-06, 23.237297590553077] Unrelaxed Cell Vector: [23.24018919467926, 0.0, 23.24018919467926, 0.0, 0.0, 23.24018919467926] Relaxed Cell: [[ 2.32372954e+01 0.00000000e+00 0.00000000e+00] [-7.34597358e-06 2.32372958e+01 0.00000000e+00] [-1.67638477e-06 -1.55363516e-06 2.32372976e+01]] Unrelaxed Cell: [[23.24018919 0. 0. ] [ 0. 23.24018919 0. ] [ 0. 0. 23.24018919]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5386389290125635, 1.5386389290142688, 1.5386389290147235] Formation Energy By Size: [1.4517246716910677, 1.4520551171958687, 1.4522139106397844] Relaxation Volume By Size: [4.698272093085052, 4.692374514260337, 4.685249644297073] [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: [1.53863893 1.53863893] Fitting Results: (array([ 1.53863893e+00, -2.23663536e-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: [1.45172467 1.45205512] Fitting Results: (array([ 1.45240181, -0.04333712]), 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: [4.69827209 4.69237451] Fitting Results: (array([4.68618689, 0.77345296]), 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: [1.53863893 1.53863893] Fitting Results: (array([ 1.53863893e+00, -1.35003795e-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: [1.45205512 1.45221391] Fitting Results: (array([ 1.45243203, -0.04711454]), 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: [4.69237451 4.68524964] Fitting Results: (array([4.67546274, 2.11397241]), 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: [1.53863893 1.53863893 1.53863893] Fitting Results: (array([ 1.53863893e+00, -2.01112579e-10]), array([2.73271216e-26]), 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: [1.45172467 1.45205512 1.45221391] Fitting Results: (array([ 1.4524151 , -0.04429771]), array([4.94952312e-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: [4.69827209 4.69237451 4.68524964] Fitting Results: (array([4.68147029, 1.11434429]), array([6.23330491e-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: [1.53863893 1.53863893 1.53863893] Fitting Results: (array([ 1.53863893e+00, 2.50026684e-10, -1.56619702e-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: [1.45172467 1.45205512 1.45221391] Fitting Results: (array([ 1.45245645, -0.06349745, 0.06665475]), 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: [4.69827209 4.69237451 4.68524964] Fitting Results: (array([ 4.66679819, 7.92788514, -23.65422022]), 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: [1.53863893 1.53863893 1.53863893] Fitting Results: (array([ 1.53863893e+00, 3.70011759e-11, -3.02746854e-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: [1.45172467 1.45205512 1.45221391] Fitting Results: (array([ 1.45244934, -0.05443143, 0.12884405]), 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: [4.69827209 4.69237451 4.68524964] Fitting Results: (array([ 4.66932157, 4.71056801, -45.72375405]), 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: [1.53863893 1.53863893 1.53863893] Fitting Results: (array([ 1.53863893e+00, -3.29740142e-11, -8.07236916e-09]), 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: [1.45172467 1.45205512 1.45221391] Fitting Results: (array([ 1.45244476, -0.05145341, 0.34354667]), 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: [4.69827209 4.69237451 4.68524964] Fitting Results: (array([ 4.6709473 , 3.65373537, -121.91671594]), 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: [[1.538638929016057, 1.5386389290153486], [1.5386389290157456], [1.5386389290147753], [1.5386389290149423], [1.5386389290150488]] Formation Energy Fits By Size: [[1.4524018141189379, 1.4524320335023067], [1.4524151049366099], [1.452456449163041], [1.4524493385641712], [1.4524447574531976]] Relaxation Volume Fits By Size: [[4.686186890575387, 4.675462735006878], [4.681470288829839], [4.666798185474702], [4.669321571459644], [4.670947301083291]] [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" 1.5386389290153486 "source-unit" "eV" "source-std-uncert-value" 1.1772299330914407e-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" 3.8733648657798767 "source-unit" "angstrom" } "host-b" { "source-value" 3.8733648657798767 "source-unit" "angstrom" } "host-c" { "source-value" 3.8733648657798767 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9129809927470944 "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" 3.8733648657798767 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8733648657798767 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8733648657798767 "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" [ "Pd" ] } } { "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" 1.4524320335023067 "source-unit" "eV" "source-std-uncert-value" 2.710556254035523e-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" 3.8733648657798767 "source-unit" "angstrom" } "host-b" { "source-value" 3.8733648657798767 "source-unit" "angstrom" } "host-c" { "source-value" 3.8733648657798767 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9129809927470944 "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" 3.8733648657798767 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8733648657798767 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8733648657798767 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.675462735006878 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008813486287296403 } "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" 3.8733648657798767 "source-unit" "angstrom" } "host-b" { "source-value" 3.8733648657798767 "source-unit" "angstrom" } "host-c" { "source-value" 3.8733648657798767 "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" [ "Pd" ] } } ]