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_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000 [3.889999973773959] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.5599999 0. 0. ] [ 0. 15.5599999 0. ] [ 0. 0. 15.5599999]] Unrelaxed Cell Vector: [15.559999895095835, 0.0, 15.559999895095835, 0.0, 0.0, 15.559999895095835] Unrelaxed Cell Energy: -1000.9599999780617 Energy of Unrelaxed Cell With Vacancy: -1000.9599999780617 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:15 -995.410029* 0.1805 FIRE: 1 13:49:15 -995.414563* 0.1706 FIRE: 2 13:49:15 -995.422764* 0.1513 FIRE: 3 13:49:15 -995.433088* 0.1237 FIRE: 4 13:49:15 -995.443640* 0.0895 FIRE: 5 13:49:15 -995.452606* 0.0511 FIRE: 6 13:49:15 -995.458693* 0.0323 FIRE: 7 13:49:15 -995.461546* 0.0243 FIRE: 8 13:49:15 -995.461801* 0.0511 FIRE: 9 13:49:15 -995.461959* 0.0499 FIRE: 10 13:49:15 -995.462264* 0.0474 FIRE: 11 13:49:15 -995.462689* 0.0438 FIRE: 12 13:49:15 -995.463199* 0.0392 FIRE: 13 13:49:15 -995.463754* 0.0336 FIRE: 14 13:49:15 -995.464308* 0.0273 FIRE: 15 13:49:15 -995.464819* 0.0203 FIRE: 16 13:49:15 -995.465289* 0.0122 FIRE: 17 13:49:15 -995.465650* 0.0071 FIRE: 18 13:49:15 -995.465833* 0.0062 FIRE: 19 13:49:15 -995.465814* 0.0144 FIRE: 20 13:49:15 -995.465819* 0.0142 FIRE: 21 13:49:15 -995.465829* 0.0139 FIRE: 22 13:49:15 -995.465843* 0.0133 FIRE: 23 13:49:15 -995.465862* 0.0126 FIRE: 24 13:49:15 -995.465883* 0.0118 FIRE: 25 13:49:15 -995.465906* 0.0108 FIRE: 26 13:49:15 -995.465929* 0.0097 FIRE: 27 13:49:15 -995.465955* 0.0084 FIRE: 28 13:49:15 -995.465981* 0.0068 FIRE: 29 13:49:15 -995.466005* 0.0049 FIRE: 30 13:49:15 -995.466024* 0.0027 FIRE: 31 13:49:15 -995.466036* 0.0018 FIRE: 32 13:49:15 -995.466040* 0.0021 FIRE: 33 13:49:15 -995.466040* 0.0021 FIRE: 34 13:49:15 -995.466041* 0.0021 FIRE: 35 13:49:15 -995.466042* 0.0020 FIRE: 36 13:49:15 -995.466043* 0.0019 FIRE: 37 13:49:15 -995.466044* 0.0019 FIRE: 38 13:49:15 -995.466046* 0.0017 FIRE: 39 13:49:15 -995.466047* 0.0016 FIRE: 40 13:49:15 -995.466049* 0.0015 FIRE: 41 13:49:15 -995.466051* 0.0013 FIRE: 42 13:49:15 -995.466054* 0.0012 FIRE: 43 13:49:15 -995.466056* 0.0011 FIRE: 44 13:49:15 -995.466058* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579335 Iterations: 335 Function evaluations: 617 Current VFE: 1.5793345918980322 Energy of Supercell: -1000.9599999780617 Unrelaxed Cell Volume: 3767.287539803826 Current Relaxed Cell Volume: 3761.9384283174145 Current Relaxation Volume: 5.349111486411402 Current Cell: [[1.55526299e+01 0.00000000e+00 0.00000000e+00] [3.30792464e-05 1.55526322e+01 0.00000000e+00] [6.99881131e-05 2.62882089e-05 1.55526338e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:18 -995.470665* 0.0043 FIRE: 1 13:49:18 -995.470668* 0.0040 FIRE: 2 13:49:18 -995.470672* 0.0034 FIRE: 3 13:49:18 -995.470678* 0.0026 FIRE: 4 13:49:18 -995.470683* 0.0017 FIRE: 5 13:49:18 -995.470687* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579313 Iterations: 214 Function evaluations: 422 Current VFE: 1.5793128752487746 Energy of Supercell: -1000.9599999780617 Unrelaxed Cell Volume: 3767.287539803826 Current Relaxed Cell Volume: 3761.924738544499 Current Relaxation Volume: 5.362801259326716 Current Cell: [[1.55526135e+01 0.00000000e+00 0.00000000e+00] [3.93134177e-05 1.55526115e+01 0.00000000e+00] [8.36313149e-06 3.56576580e-05 1.55526142e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:20 -995.470687* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579313 Iterations: 214 Function evaluations: 433 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:22 -995.470687* 0.0010 FIRE: 1 13:49:22 -995.470688* 0.0009 FIRE: 2 13:49:22 -995.470689* 0.0008 FIRE: 3 13:49:22 -995.470690* 0.0007 FIRE: 4 13:49:22 -995.470691* 0.0006 FIRE: 5 13:49:22 -995.470692* 0.0006 FIRE: 6 13:49:22 -995.470694* 0.0004 FIRE: 7 13:49:22 -995.470695* 0.0004 FIRE: 8 13:49:22 -995.470695* 0.0002 FIRE: 9 13:49:22 -995.470696* 0.0001 FIRE: 10 13:49:22 -995.470696* 0.0001 FIRE: 11 13:49:22 -995.470696* 0.0001 FIRE: 12 13:49:22 -995.470696* 0.0001 FIRE: 13 13:49:22 -995.470696* 0.0001 FIRE: 14 13:49:22 -995.470696* 0.0001 FIRE: 15 13:49:22 -995.470696* 0.0001 FIRE: 16 13:49:22 -995.470696* 0.0001 FIRE: 17 13:49:23 -995.470696* 0.0001 FIRE: 18 13:49:23 -995.470696* 0.0000 FIRE: 19 13:49:23 -995.470696* 0.0000 FIRE: 20 13:49:23 -995.470696* 0.0000 Optimization terminated successfully. Current function value: 1.579304 Iterations: 358 Function evaluations: 692 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5793043527459076 Vacancy Formation Energy (unrelaxed): 1.6399706570720127 Unrelaxed Cell Volume: 3767.287539803826 Relaxed Cell Volume: 3761.924738544499 Relaxation Volume: 5.362801259326716 Relaxed Cell Vector: [15.552602683481606, 8.25472814974367e-07, 15.552604468415325, 1.6603933913879143e-05, 2.389873079532106e-06, 15.552602102359632] Unrelaxed Cell Vector: [15.559999895095835, 0.0, 15.559999895095835, 0.0, 0.0, 15.559999895095835] Relaxed Cell: [[1.55526027e+01 0.00000000e+00 0.00000000e+00] [8.25472815e-07 1.55526045e+01 0.00000000e+00] [1.66039339e-05 2.38987308e-06 1.55526021e+01]] Unrelaxed Cell: [[15.5599999 0. 0. ] [ 0. 15.5599999 0. ] [ 0. 0. 15.5599999]] Supercell Size: 5 Unrelaxed Cell: [[19.44999987 0. 0. ] [ 0. 19.44999987 0. ] [ 0. 0. 19.44999987]] Unrelaxed Cell Vector: [19.449999868869796, 0.0, 19.449999868869796, 0.0, 0.0, 19.449999868869796] Unrelaxed Cell Energy: -1954.9999999573972 Energy of Unrelaxed Cell With Vacancy: -1954.9999999573972 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:26 -1949.450029* 0.1805 FIRE: 1 13:49:26 -1949.454563* 0.1706 FIRE: 2 13:49:26 -1949.462765* 0.1513 FIRE: 3 13:49:26 -1949.473090* 0.1237 FIRE: 4 13:49:26 -1949.483648* 0.0895 FIRE: 5 13:49:26 -1949.492628* 0.0511 FIRE: 6 13:49:26 -1949.498750* 0.0325 FIRE: 7 13:49:26 -1949.501686* 0.0246 FIRE: 8 13:49:26 -1949.502123* 0.0511 FIRE: 9 13:49:26 -1949.502293* 0.0499 FIRE: 10 13:49:26 -1949.502621* 0.0474 FIRE: 11 13:49:26 -1949.503080* 0.0438 FIRE: 12 13:49:26 -1949.503636* 0.0391 FIRE: 13 13:49:26 -1949.504247* 0.0335 FIRE: 14 13:49:26 -1949.504868* 0.0271 FIRE: 15 13:49:26 -1949.505458* 0.0202 FIRE: 16 13:49:26 -1949.506030* 0.0121 FIRE: 17 13:49:26 -1949.506521* 0.0081 FIRE: 18 13:49:26 -1949.506872* 0.0061 FIRE: 19 13:49:26 -1949.507057* 0.0146 FIRE: 20 13:49:26 -1949.507111* 0.0210 FIRE: 21 13:49:26 -1949.507126* 0.0207 FIRE: 22 13:49:26 -1949.507154* 0.0201 FIRE: 23 13:49:26 -1949.507194* 0.0192 FIRE: 24 13:49:26 -1949.507244* 0.0181 FIRE: 25 13:49:26 -1949.507302* 0.0167 FIRE: 26 13:49:26 -1949.507365* 0.0150 FIRE: 27 13:49:26 -1949.507429* 0.0132 FIRE: 28 13:49:26 -1949.507499* 0.0110 FIRE: 29 13:49:26 -1949.507571* 0.0085 FIRE: 30 13:49:26 -1949.507638* 0.0055 FIRE: 31 13:49:26 -1949.507696* 0.0028 FIRE: 32 13:49:26 -1949.507740* 0.0032 FIRE: 33 13:49:26 -1949.507769* 0.0038 FIRE: 34 13:49:26 -1949.507789* 0.0060 FIRE: 35 13:49:26 -1949.507809* 0.0072 FIRE: 36 13:49:26 -1949.507834* 0.0073 FIRE: 37 13:49:26 -1949.507862* 0.0060 FIRE: 38 13:49:26 -1949.507882* 0.0036 FIRE: 39 13:49:26 -1949.507876* 0.0024 FIRE: 40 13:49:26 -1949.507878* 0.0023 FIRE: 41 13:49:26 -1949.507881* 0.0021 FIRE: 42 13:49:26 -1949.507885* 0.0019 FIRE: 43 13:49:26 -1949.507889* 0.0016 FIRE: 44 13:49:26 -1949.507894* 0.0013 FIRE: 45 13:49:26 -1949.507899* 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579718 Iterations: 242 Function evaluations: 486 Current VFE: 1.5797176785285956 Energy of Supercell: -1954.9999999573972 Unrelaxed Cell Volume: 7357.983476179354 Current Relaxed Cell Volume: 7352.615575484725 Current Relaxation Volume: 5.367900694628588 Current Cell: [[1.94452699e+01 0.00000000e+00 0.00000000e+00] [1.43487666e-06 1.94452692e+01 0.00000000e+00] [2.94401067e-05 2.90440121e-05 1.94452676e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:30 -1949.510282* 0.0010 FIRE: 1 13:49:30 -1949.510283* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579717 Iterations: 192 Function evaluations: 400 Current VFE: 1.5797166874922368 Energy of Supercell: -1954.9999999573972 Unrelaxed Cell Volume: 7357.983476179354 Current Relaxed Cell Volume: 7352.615329623157 Current Relaxation Volume: 5.368146556196734 Current Cell: [[ 1.94452704e+01 0.00000000e+00 0.00000000e+00] [ 3.12415451e-06 1.94452676e+01 0.00000000e+00] [-1.30431881e-08 1.03956913e-06 1.94452680e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:33 -1949.510283* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579717 Iterations: 107 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:35 -1949.510283* 0.0009 FIRE: 1 13:49:35 -1949.510284* 0.0009 FIRE: 2 13:49:35 -1949.510286* 0.0007 FIRE: 3 13:49:35 -1949.510288* 0.0006 FIRE: 4 13:49:35 -1949.510290* 0.0006 FIRE: 5 13:49:35 -1949.510292* 0.0005 FIRE: 6 13:49:35 -1949.510294* 0.0006 FIRE: 7 13:49:35 -1949.510296* 0.0007 FIRE: 8 13:49:35 -1949.510297* 0.0007 FIRE: 9 13:49:35 -1949.510298* 0.0006 FIRE: 10 13:49:35 -1949.510299* 0.0002 FIRE: 11 13:49:35 -1949.510299* 0.0002 FIRE: 12 13:49:35 -1949.510299* 0.0002 FIRE: 13 13:49:35 -1949.510299* 0.0002 FIRE: 14 13:49:35 -1949.510299* 0.0001 FIRE: 15 13:49:35 -1949.510299* 0.0001 FIRE: 16 13:49:35 -1949.510299* 0.0001 FIRE: 17 13:49:35 -1949.510299* 0.0001 FIRE: 18 13:49:35 -1949.510299* 0.0001 FIRE: 19 13:49:35 -1949.510299* 0.0001 FIRE: 20 13:49:35 -1949.510300* 0.0001 Optimization terminated successfully. Current function value: 1.579700 Iterations: 176 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5797004566804844 Vacancy Formation Energy (unrelaxed): 1.6399706570618946 Unrelaxed Cell Volume: 7357.983476179354 Relaxed Cell Volume: 7352.615329623157 Relaxation Volume: 5.368146556196734 Relaxed Cell Vector: [19.445269391222816, 3.0907971987780624e-06, 19.445271401944744, -1.3340790975083581e-08, 1.0386599703355269e-06, 19.44526943317581] Unrelaxed Cell Vector: [19.449999868869796, 0.0, 19.449999868869796, 0.0, 0.0, 19.449999868869796] Relaxed Cell: [[ 1.94452694e+01 0.00000000e+00 0.00000000e+00] [ 3.09079720e-06 1.94452714e+01 0.00000000e+00] [-1.33407910e-08 1.03865997e-06 1.94452694e+01]] Unrelaxed Cell: [[19.44999987 0. 0. ] [ 0. 19.44999987 0. ] [ 0. 0. 19.44999987]] Supercell Size: 6 Unrelaxed Cell: [[23.33999984 0. 0. ] [ 0. 23.33999984 0. ] [ 0. 0. 23.33999984]] Unrelaxed Cell Vector: [23.339999842643753, 0.0, 23.339999842643753, 0.0, 0.0, 23.339999842643753] Unrelaxed Cell Energy: -3378.2399999257455 Energy of Unrelaxed Cell With Vacancy: -3378.2399999257455 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:38 -3372.690029* 0.1805 FIRE: 1 13:49:38 -3372.694563* 0.1706 FIRE: 2 13:49:38 -3372.702765* 0.1513 FIRE: 3 13:49:38 -3372.713090* 0.1237 FIRE: 4 13:49:38 -3372.723648* 0.0895 FIRE: 5 13:49:38 -3372.732628* 0.0511 FIRE: 6 13:49:38 -3372.738752* 0.0325 FIRE: 7 13:49:38 -3372.741693* 0.0246 FIRE: 8 13:49:38 -3372.742145* 0.0511 FIRE: 9 13:49:38 -3372.742317* 0.0499 FIRE: 10 13:49:38 -3372.742647* 0.0474 FIRE: 11 13:49:38 -3372.743111* 0.0438 FIRE: 12 13:49:38 -3372.743674* 0.0391 FIRE: 13 13:49:38 -3372.744294* 0.0335 FIRE: 14 13:49:38 -3372.744927* 0.0271 FIRE: 15 13:49:38 -3372.745531* 0.0202 FIRE: 16 13:49:38 -3372.746122* 0.0121 FIRE: 17 13:49:38 -3372.746643* 0.0082 FIRE: 18 13:49:38 -3372.747036* 0.0061 FIRE: 19 13:49:38 -3372.747282* 0.0146 FIRE: 20 13:49:38 -3372.747416* 0.0211 FIRE: 21 13:49:38 -3372.747519* 0.0247 FIRE: 22 13:49:38 -3372.747673* 0.0248 FIRE: 23 13:49:38 -3372.747917* 0.0210 FIRE: 24 13:49:38 -3372.748207* 0.0137 FIRE: 25 13:49:38 -3372.748421* 0.0048 FIRE: 26 13:49:38 -3372.748424* 0.0066 FIRE: 27 13:49:38 -3372.748442* 0.0062 FIRE: 28 13:49:38 -3372.748476* 0.0055 FIRE: 29 13:49:38 -3372.748521* 0.0044 FIRE: 30 13:49:38 -3372.748568* 0.0031 FIRE: 31 13:49:38 -3372.748613* 0.0025 FIRE: 32 13:49:38 -3372.748649* 0.0020 FIRE: 33 13:49:38 -3372.748674* 0.0016 FIRE: 34 13:49:38 -3372.748690* 0.0023 FIRE: 35 13:49:38 -3372.748699* 0.0028 FIRE: 36 13:49:38 -3372.748706* 0.0029 FIRE: 37 13:49:38 -3372.748714* 0.0025 FIRE: 38 13:49:38 -3372.748722* 0.0016 FIRE: 39 13:49:38 -3372.748727* 0.0012 FIRE: 40 13:49:38 -3372.748729* 0.0012 FIRE: 41 13:49:38 -3372.748731* 0.0011 FIRE: 42 13:49:38 -3372.748735* 0.0010 FIRE: 43 13:49:38 -3372.748739* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579881 Iterations: 246 Function evaluations: 493 Current VFE: 1.5798812433336025 Energy of Supercell: -3378.2399999257455 Unrelaxed Cell Volume: 12714.59544683791 Current Relaxed Cell Volume: 12709.23126009963 Current Relaxation Volume: 5.364186738279386 Current Cell: [[2.33367200e+01 0.00000000e+00 0.00000000e+00] [3.87217705e-05 2.33367131e+01 0.00000000e+00] [2.80705323e-05 8.09716698e-05 2.33367181e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:43 -3372.750119* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.579881 Iterations: 250 Function evaluations: 492 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:48 -3372.750119* 0.0009 FIRE: 1 13:49:48 -3372.750120* 0.0009 FIRE: 2 13:49:48 -3372.750123* 0.0008 FIRE: 3 13:49:48 -3372.750127* 0.0007 FIRE: 4 13:49:48 -3372.750131* 0.0005 FIRE: 5 13:49:48 -3372.750134* 0.0004 FIRE: 6 13:49:48 -3372.750136* 0.0003 FIRE: 7 13:49:48 -3372.750137* 0.0003 FIRE: 8 13:49:48 -3372.750137* 0.0003 FIRE: 9 13:49:48 -3372.750137* 0.0003 FIRE: 10 13:49:48 -3372.750138* 0.0003 FIRE: 11 13:49:48 -3372.750138* 0.0003 FIRE: 12 13:49:48 -3372.750138* 0.0002 FIRE: 13 13:49:48 -3372.750138* 0.0002 FIRE: 14 13:49:48 -3372.750138* 0.0002 FIRE: 15 13:49:48 -3372.750138* 0.0002 FIRE: 16 13:49:48 -3372.750138* 0.0001 FIRE: 17 13:49:48 -3372.750138* 0.0001 FIRE: 18 13:49:48 -3372.750138* 0.0001 FIRE: 19 13:49:48 -3372.750138* 0.0001 FIRE: 20 13:49:48 -3372.750138* 0.0001 Optimization terminated successfully. Current function value: 1.579861 Iterations: 290 Function evaluations: 590 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.579861449677992 Vacancy Formation Energy (unrelaxed): 1.6399706570632588 Unrelaxed Cell Volume: 12714.59544683791 Relaxed Cell Volume: 12709.23126009963 Relaxation Volume: 5.364186738279386 Relaxed Cell Vector: [23.336717437900738, 1.5193513729934756e-05, 23.33672006781834, -9.098095722655998e-06, 1.369161942129368e-06, 23.336714560258706] Unrelaxed Cell Vector: [23.339999842643753, 0.0, 23.339999842643753, 0.0, 0.0, 23.339999842643753] Relaxed Cell: [[ 2.33367174e+01 0.00000000e+00 0.00000000e+00] [ 1.51935137e-05 2.33367201e+01 0.00000000e+00] [-9.09809572e-06 1.36916194e-06 2.33367146e+01]] Unrelaxed Cell: [[23.33999984 0. 0. ] [ 0. 23.33999984 0. ] [ 0. 0. 23.33999984]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6399706570720127, 1.6399706570618946, 1.6399706570632588] Formation Energy By Size: [1.5793043527459076, 1.5797004566804844, 1.579861449677992] Relaxation Volume By Size: [5.362801259326716, 5.368146556196734, 5.364186738279386] [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: [1.63997066 1.63997066] Fitting Results: (array([1.63997066e+00, 1.32694948e-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: [1.57930435 1.57970046] Fitting Results: (array([ 1.58011604, -0.05194806]), 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: [5.36280126 5.36814656] Fitting Results: (array([ 5.37375474, -0.70102254]), 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: [1.63997066 1.63997066] Fitting Results: (array([ 1.63997066e+00, -4.04731875e-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: [1.57970046 1.57986145] Fitting Results: (array([ 1.58008259, -0.04776715]), 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: [5.36814656 5.36418674] Fitting Results: (array([5.35874743, 1.17489103]), 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: [1.63997066 1.63997066 1.63997066] Fitting Results: (array([1.63997066e+00, 8.86586159e-10]), array([1.04024818e-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: [1.57930435 1.57970046 1.57986145] Fitting Results: (array([ 1.58010133, -0.05088486]), array([6.0633481e-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: [5.36280126 5.36814656 5.36418674] Fitting Results: (array([ 5.36715436, -0.22398159]), array([1.22066863e-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: [1.63997066 1.63997066 1.63997066] Fitting Results: (array([ 1.63997066e+00, -7.91542998e-09, 3.05575079e-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: [1.57930435 1.57970046 1.57986145] Fitting Results: (array([ 1.58005557, -0.02963432, -0.0737744 ]), 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: [5.36280126 5.36814656 5.36418674] Fitting Results: (array([ 5.34662232, 9.31084 , -33.10155093]), 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: [1.63997066 1.63997066 1.63997066] Fitting Results: (array([ 1.63997066e+00, -3.75916556e-09, 5.90678518e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.57930435 1.57970046 1.57986145] Fitting Results: (array([ 1.58006344, -0.03966871, -0.14260638]), 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: [5.36280126 5.36814656 5.36418674] Fitting Results: (array([ 5.35015353, 4.80854882, -63.98550277]), 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: [1.63997066 1.63997066 1.63997066] Fitting Results: (array([ 1.63997066e+00, -2.39390512e-09, 1.57497097e-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: [1.57930435 1.57970046 1.57986145] Fitting Results: (array([ 1.58006851, -0.04296483, -0.38024221]), 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: [5.36280126 5.36814656 5.36418674] Fitting Results: (array([ 5.35242856, 3.3296246 , -170.60940265]), 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: [[1.6399706570512782, 1.6399706570651333], [1.6399706570573713], [1.6399706570763268], [1.639970657073067], [1.6399706570709656]] Formation Energy Fits By Size: [[1.580116041136433, 1.5800825939053376], [1.5801013306757763], [1.580055570314651], [1.580063440423737], [1.580068510860665]] Relaxation Volume Fits By Size: [[5.3737547365193725, 5.358747427953358], [5.367154356906616], [5.346622317721215], [5.3501535264830835], [5.352428561188719]] [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" 1.6399706570651333 "source-unit" "eV" "source-std-uncert-value" 1.979365561055918e-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" 3.889999973773959 "source-unit" "angstrom" } "host-b" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "host-c" { "source-value" 3.889999973773959 "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" 3.909999999914855 "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" 3.889999973773959 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889999973773959 "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" 1.5800825939053376 "source-unit" "eV" "source-std-uncert-value" 3.3497212660482283e-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" 3.889999973773959 "source-unit" "angstrom" } "host-b" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "host-c" { "source-value" 3.889999973773959 "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" 3.909999999914855 "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" 3.889999973773959 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889999973773959 "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" 5.358747427953358 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012134654040960077 } "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" 3.889999973773959 "source-unit" "angstrom" } "host-b" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "host-c" { "source-value" 3.889999973773959 "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" ] } } ]