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_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 [3.9211411714553863] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68456469 0. 0. ] [ 0. 15.68456469 0. ] [ 0. 0. 15.68456469]] Unrelaxed Cell Vector: [15.684564685821545, 0.0, 15.684564685821545, 0.0, 0.0, 15.684564685821545] Unrelaxed Cell Energy: -1330.8448618493503 Energy of Unrelaxed Cell With Vacancy: -1330.8448618493503 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:16 -1323.656215* 0.4197 FIRE: 1 13:49:16 -1323.682617* 0.3525 FIRE: 2 13:49:16 -1323.719078* 0.2303 FIRE: 3 13:49:16 -1323.743867* 0.0717 FIRE: 4 13:49:16 -1323.745083* 0.0889 FIRE: 5 13:49:16 -1323.745771* 0.0844 FIRE: 6 13:49:16 -1323.747017* 0.0754 FIRE: 7 13:49:16 -1323.748582* 0.0625 FIRE: 8 13:49:16 -1323.750172* 0.0464 FIRE: 9 13:49:16 -1323.751494* 0.0279 FIRE: 10 13:49:16 -1323.752318* 0.0135 FIRE: 11 13:49:16 -1323.752545* 0.0115 FIRE: 12 13:49:16 -1323.752550* 0.0114 FIRE: 13 13:49:16 -1323.752561* 0.0112 FIRE: 14 13:49:16 -1323.752576* 0.0108 FIRE: 15 13:49:16 -1323.752596* 0.0104 FIRE: 16 13:49:16 -1323.752619* 0.0098 FIRE: 17 13:49:16 -1323.752645* 0.0091 FIRE: 18 13:49:16 -1323.752673* 0.0084 FIRE: 19 13:49:16 -1323.752705* 0.0075 FIRE: 20 13:49:16 -1323.752739* 0.0064 FIRE: 21 13:49:16 -1323.752776* 0.0051 FIRE: 22 13:49:16 -1323.752812* 0.0036 FIRE: 23 13:49:16 -1323.752845* 0.0036 FIRE: 24 13:49:16 -1323.752873* 0.0037 FIRE: 25 13:49:16 -1323.752893* 0.0036 FIRE: 26 13:49:16 -1323.752906* 0.0037 FIRE: 27 13:49:16 -1323.752913* 0.0032 FIRE: 28 13:49:16 -1323.752913* 0.0031 FIRE: 29 13:49:16 -1323.752915* 0.0030 FIRE: 30 13:49:16 -1323.752916* 0.0028 FIRE: 31 13:49:16 -1323.752919* 0.0026 FIRE: 32 13:49:16 -1323.752921* 0.0023 FIRE: 33 13:49:16 -1323.752923* 0.0020 FIRE: 34 13:49:16 -1323.752926* 0.0017 FIRE: 35 13:49:16 -1323.752928* 0.0012 FIRE: 36 13:49:16 -1323.752930* 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.890103 Iterations: 286 Function evaluations: 545 Current VFE: 1.8901025888224012 Energy of Supercell: -1330.8448618493503 Unrelaxed Cell Volume: 3858.49026607132 Current Relaxed Cell Volume: 3855.2715273032377 Current Relaxation Volume: 3.218738768082403 Current Cell: [[ 1.56802026e+01 0.00000000e+00 0.00000000e+00] [-4.07855854e-07 1.56802002e+01 0.00000000e+00] [ 3.56895424e-05 9.63421940e-05 1.56802036e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:23 -1323.756147* 0.0028 FIRE: 1 13:49:23 -1323.756148* 0.0025 FIRE: 2 13:49:23 -1323.756151* 0.0018 FIRE: 3 13:49:23 -1323.756153* 0.0010 FIRE: 4 13:49:23 -1323.756154* 0.0003 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.890095 Iterations: 178 Function evaluations: 387 Current VFE: 1.8900952332135148 Energy of Supercell: -1330.8448618493503 Unrelaxed Cell Volume: 3858.49026607132 Current Relaxed Cell Volume: 3855.2654050368665 Current Relaxation Volume: 3.2248610344536246 Current Cell: [[ 1.56801936e+01 0.00000000e+00 0.00000000e+00] [-5.97114508e-07 1.56801934e+01 0.00000000e+00] [ 4.15319496e-05 3.71879204e-06 1.56801945e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:25 -1323.756154* 0.0003 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.890095 Iterations: 167 Function evaluations: 359 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:28 -1323.756154* 0.0003 FIRE: 1 13:49:28 -1323.756154* 0.0003 FIRE: 2 13:49:28 -1323.756154* 0.0002 FIRE: 3 13:49:28 -1323.756154* 0.0001 FIRE: 4 13:49:28 -1323.756154* 0.0001 FIRE: 5 13:49:28 -1323.756154* 0.0001 FIRE: 6 13:49:28 -1323.756154* 0.0001 FIRE: 7 13:49:28 -1323.756154* 0.0001 FIRE: 8 13:49:28 -1323.756154* 0.0001 FIRE: 9 13:49:28 -1323.756154* 0.0001 FIRE: 10 13:49:28 -1323.756154* 0.0001 FIRE: 11 13:49:28 -1323.756154* 0.0000 FIRE: 12 13:49:28 -1323.756154* 0.0000 FIRE: 13 13:49:28 -1323.756154* 0.0001 FIRE: 14 13:49:28 -1323.756154* 0.0001 FIRE: 15 13:49:28 -1323.756154* 0.0001 FIRE: 16 13:49:28 -1323.756154* 0.0000 FIRE: 17 13:49:28 -1323.756154* 0.0000 FIRE: 18 13:49:28 -1323.756154* 0.0000 FIRE: 19 13:49:28 -1323.756154* 0.0000 FIRE: 20 13:49:28 -1323.756154* 0.0000 Optimization terminated successfully. Current function value: 1.890095 Iterations: 215 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8900947672875645 Vacancy Formation Energy (unrelaxed): 1.9900345455366732 Unrelaxed Cell Volume: 3858.49026607132 Relaxed Cell Volume: 3855.2654050368665 Relaxation Volume: 3.2248610344536246 Relaxed Cell Vector: [15.680192535663675, -7.754917906675466e-07, 15.68019223826409, 7.512849166311143e-08, 4.846646791784014e-06, 15.680192213188619] Unrelaxed Cell Vector: [15.684564685821545, 0.0, 15.684564685821545, 0.0, 0.0, 15.684564685821545] Relaxed Cell: [[ 1.56801925e+01 0.00000000e+00 0.00000000e+00] [-7.75491791e-07 1.56801922e+01 0.00000000e+00] [ 7.51284917e-08 4.84664679e-06 1.56801922e+01]] Unrelaxed Cell: [[15.68456469 0. 0. ] [ 0. 15.68456469 0. ] [ 0. 0. 15.68456469]] Supercell Size: 5 Unrelaxed Cell: [[19.60570586 0. 0. ] [ 0. 19.60570586 0. ] [ 0. 0. 19.60570586]] Unrelaxed Cell Vector: [19.60570585727693, 0.0, 19.60570585727693, 0.0, 0.0, 19.60570585727693] Unrelaxed Cell Energy: -2599.306370799188 Energy of Unrelaxed Cell With Vacancy: -2599.306370799188 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:31 -2592.117724* 0.4197 FIRE: 1 13:49:31 -2592.144126* 0.3526 FIRE: 2 13:49:31 -2592.180613* 0.2304 FIRE: 3 13:49:31 -2592.205543* 0.0720 FIRE: 4 13:49:31 -2592.207206* 0.0879 FIRE: 5 13:49:31 -2592.207925* 0.0833 FIRE: 6 13:49:31 -2592.209230* 0.0743 FIRE: 7 13:49:31 -2592.210879* 0.0614 FIRE: 8 13:49:31 -2592.212572* 0.0452 FIRE: 9 13:49:31 -2592.214011* 0.0277 FIRE: 10 13:49:31 -2592.214963* 0.0150 FIRE: 11 13:49:32 -2592.215333* 0.0126 FIRE: 12 13:49:32 -2592.215212* 0.0301 FIRE: 13 13:49:32 -2592.215232* 0.0297 FIRE: 14 13:49:32 -2592.215273* 0.0288 FIRE: 15 13:49:32 -2592.215330* 0.0276 FIRE: 16 13:49:32 -2592.215401* 0.0260 FIRE: 17 13:49:32 -2592.215483* 0.0241 FIRE: 18 13:49:32 -2592.215570* 0.0218 FIRE: 19 13:49:32 -2592.215658* 0.0193 FIRE: 20 13:49:32 -2592.215751* 0.0162 FIRE: 21 13:49:32 -2592.215842* 0.0125 FIRE: 22 13:49:32 -2592.215922* 0.0082 FIRE: 23 13:49:32 -2592.215981* 0.0040 FIRE: 24 13:49:32 -2592.216013* 0.0054 FIRE: 25 13:49:32 -2592.216022* 0.0076 FIRE: 26 13:49:32 -2592.216024* 0.0075 FIRE: 27 13:49:32 -2592.216028* 0.0073 FIRE: 28 13:49:32 -2592.216033* 0.0071 FIRE: 29 13:49:32 -2592.216040* 0.0067 FIRE: 30 13:49:32 -2592.216048* 0.0063 FIRE: 31 13:49:32 -2592.216058* 0.0058 FIRE: 32 13:49:32 -2592.216067* 0.0053 FIRE: 33 13:49:32 -2592.216078* 0.0047 FIRE: 34 13:49:32 -2592.216089* 0.0039 FIRE: 35 13:49:32 -2592.216101* 0.0030 FIRE: 36 13:49:32 -2592.216112* 0.0020 FIRE: 37 13:49:32 -2592.216121* 0.0017 FIRE: 38 13:49:32 -2592.216127* 0.0019 FIRE: 39 13:49:32 -2592.216132* 0.0028 FIRE: 40 13:49:32 -2592.216136* 0.0034 FIRE: 41 13:49:32 -2592.216139* 0.0036 FIRE: 42 13:49:32 -2592.216144* 0.0033 FIRE: 43 13:49:32 -2592.216148* 0.0025 FIRE: 44 13:49:32 -2592.216150* 0.0012 FIRE: 45 13:49:32 -2592.216150* 0.0012 FIRE: 46 13:49:32 -2592.216150* 0.0012 FIRE: 47 13:49:32 -2592.216150* 0.0011 FIRE: 48 13:49:32 -2592.216151* 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.889951 Iterations: 330 Function evaluations: 630 Current VFE: 1.8899509492093785 Energy of Supercell: -2599.306370799188 Unrelaxed Cell Volume: 7536.113800920552 Current Relaxed Cell Volume: 7532.895037144589 Current Relaxation Volume: 3.2187637759634526 Current Cell: [[1.96029145e+01 0.00000000e+00 0.00000000e+00] [3.86359247e-05 1.96029138e+01 0.00000000e+00] [7.45543227e-05 4.16779801e-05 1.96029143e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:40 -2592.217807* 0.0025 FIRE: 1 13:49:40 -2592.217808* 0.0021 FIRE: 2 13:49:41 -2592.217810* 0.0013 FIRE: 3 13:49:41 -2592.217811* 0.0004 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.889947 Iterations: 310 Function evaluations: 571 Current VFE: 1.8899473551805386 Energy of Supercell: -2599.306370799188 Unrelaxed Cell Volume: 7536.113800920552 Current Relaxed Cell Volume: 7532.892379554816 Current Relaxation Volume: 3.221421365736205 Current Cell: [[1.96029111e+01 0.00000000e+00 0.00000000e+00] [1.61057630e-06 1.96029124e+01 0.00000000e+00] [1.14828790e-07 2.26415036e-07 1.96029122e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:47 -2592.217811* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.889947 Iterations: 118 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:51 -2592.217811* 0.0004 FIRE: 1 13:49:51 -2592.217811* 0.0003 FIRE: 2 13:49:51 -2592.217811* 0.0003 FIRE: 3 13:49:51 -2592.217811* 0.0002 FIRE: 4 13:49:51 -2592.217811* 0.0002 FIRE: 5 13:49:51 -2592.217811* 0.0001 FIRE: 6 13:49:51 -2592.217811* 0.0002 FIRE: 7 13:49:51 -2592.217811* 0.0002 FIRE: 8 13:49:51 -2592.217811* 0.0002 FIRE: 9 13:49:51 -2592.217811* 0.0001 FIRE: 10 13:49:51 -2592.217811* 0.0001 FIRE: 11 13:49:51 -2592.217811* 0.0001 FIRE: 12 13:49:51 -2592.217811* 0.0001 FIRE: 13 13:49:51 -2592.217811* 0.0000 FIRE: 14 13:49:51 -2592.217811* 0.0000 FIRE: 15 13:49:51 -2592.217811* 0.0000 FIRE: 16 13:49:51 -2592.217811* 0.0000 FIRE: 17 13:49:51 -2592.217811* 0.0000 FIRE: 18 13:49:51 -2592.217811* 0.0000 FIRE: 19 13:49:51 -2592.217811* 0.0000 FIRE: 20 13:49:51 -2592.217811* 0.0000 Optimization terminated successfully. Current function value: 1.889947 Iterations: 164 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.8899465789481837 Vacancy Formation Energy (unrelaxed): 1.990034545567596 Unrelaxed Cell Volume: 7536.113800920552 Relaxed Cell Volume: 7532.892379554816 Relaxation Volume: 3.221421365736205 Relaxed Cell Vector: [19.602912489235337, 1.631108185787728e-06, 19.602910969373546, 1.162162091370979e-07, 2.284293016912362e-07, 19.602912126615088] Unrelaxed Cell Vector: [19.60570585727693, 0.0, 19.60570585727693, 0.0, 0.0, 19.60570585727693] Relaxed Cell: [[1.96029125e+01 0.00000000e+00 0.00000000e+00] [1.63110819e-06 1.96029110e+01 0.00000000e+00] [1.16216209e-07 2.28429302e-07 1.96029121e+01]] Unrelaxed Cell: [[19.60570586 0. 0. ] [ 0. 19.60570586 0. ] [ 0. 0. 19.60570586]] Supercell Size: 6 Unrelaxed Cell: [[23.52684703 0. 0. ] [ 0. 23.52684703 0. ] [ 0. 0. 23.52684703]] Unrelaxed Cell Vector: [23.52684702873232, 0.0, 23.52684702873232, 0.0, 0.0, 23.52684702873232] Unrelaxed Cell Energy: -4491.60140874004 Energy of Unrelaxed Cell With Vacancy: -4491.60140874004 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:55 -4484.412761* 0.4197 FIRE: 1 13:49:55 -4484.439164* 0.3525 FIRE: 2 13:49:55 -4484.475653* 0.2304 FIRE: 3 13:49:55 -4484.500597* 0.0720 FIRE: 4 13:49:55 -4484.502322* 0.0878 FIRE: 5 13:49:55 -4484.503049* 0.0832 FIRE: 6 13:49:55 -4484.504370* 0.0742 FIRE: 7 13:49:55 -4484.506043* 0.0613 FIRE: 8 13:49:55 -4484.507770* 0.0450 FIRE: 9 13:49:55 -4484.509251* 0.0280 FIRE: 10 13:49:55 -4484.510260* 0.0154 FIRE: 11 13:49:55 -4484.510703* 0.0126 FIRE: 12 13:49:55 -4484.510678* 0.0302 FIRE: 13 13:49:55 -4484.510700* 0.0298 FIRE: 14 13:49:55 -4484.510744* 0.0290 FIRE: 15 13:49:55 -4484.510807* 0.0278 FIRE: 16 13:49:55 -4484.510886* 0.0262 FIRE: 17 13:49:55 -4484.510977* 0.0243 FIRE: 18 13:49:56 -4484.511075* 0.0221 FIRE: 19 13:49:56 -4484.511175* 0.0196 FIRE: 20 13:49:56 -4484.511284* 0.0165 FIRE: 21 13:49:56 -4484.511394* 0.0129 FIRE: 22 13:49:56 -4484.511498* 0.0088 FIRE: 23 13:49:56 -4484.511587* 0.0057 FIRE: 24 13:49:56 -4484.511654* 0.0059 FIRE: 25 13:49:56 -4484.511702* 0.0081 FIRE: 26 13:49:56 -4484.511741* 0.0094 FIRE: 27 13:49:56 -4484.511785* 0.0107 FIRE: 28 13:49:56 -4484.511839* 0.0112 FIRE: 29 13:49:56 -4484.511897* 0.0098 FIRE: 30 13:49:56 -4484.511930* 0.0062 FIRE: 31 13:49:56 -4484.511907* 0.0037 FIRE: 32 13:49:56 -4484.511910* 0.0036 FIRE: 33 13:49:56 -4484.511914* 0.0034 FIRE: 34 13:49:56 -4484.511919* 0.0031 FIRE: 35 13:49:56 -4484.511926* 0.0028 FIRE: 36 13:49:56 -4484.511933* 0.0024 FIRE: 37 13:49:56 -4484.511940* 0.0020 FIRE: 38 13:49:56 -4484.511947* 0.0018 FIRE: 39 13:49:56 -4484.511954* 0.0017 FIRE: 40 13:49:56 -4484.511960* 0.0016 FIRE: 41 13:49:56 -4484.511965* 0.0015 FIRE: 42 13:49:56 -4484.511970* 0.0012 FIRE: 43 13:49:56 -4484.511973* 0.0007 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.889863 Iterations: 252 Function evaluations: 499 Current VFE: 1.8898627740300071 Energy of Supercell: -4491.60140874004 Unrelaxed Cell Volume: 13022.404647990727 Current Relaxed Cell Volume: 13019.186400879147 Current Relaxation Volume: 3.2182471115793305 Current Cell: [[2.35249089e+01 0.00000000e+00 0.00000000e+00] [5.78748789e-05 2.35249087e+01 0.00000000e+00] [9.85463017e-05 3.78431008e-05 2.35249088e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:08 -4484.512933* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.889863 Iterations: 279 Function evaluations: 527 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:22 -4484.512933* 0.0009 FIRE: 1 13:50:22 -4484.512934* 0.0008 FIRE: 2 13:50:22 -4484.512935* 0.0006 FIRE: 3 13:50:22 -4484.512936* 0.0004 FIRE: 4 13:50:22 -4484.512936* 0.0003 FIRE: 5 13:50:22 -4484.512936* 0.0003 FIRE: 6 13:50:22 -4484.512936* 0.0003 FIRE: 7 13:50:22 -4484.512936* 0.0002 FIRE: 8 13:50:22 -4484.512936* 0.0002 FIRE: 9 13:50:22 -4484.512936* 0.0001 FIRE: 10 13:50:22 -4484.512936* 0.0001 FIRE: 11 13:50:22 -4484.512936* 0.0001 FIRE: 12 13:50:22 -4484.512936* 0.0001 FIRE: 13 13:50:22 -4484.512936* 0.0001 FIRE: 14 13:50:22 -4484.512936* 0.0001 FIRE: 15 13:50:22 -4484.512936* 0.0001 FIRE: 16 13:50:23 -4484.512936* 0.0001 FIRE: 17 13:50:23 -4484.512936* 0.0001 FIRE: 18 13:50:23 -4484.512936* 0.0001 FIRE: 19 13:50:23 -4484.512936* 0.0001 FIRE: 20 13:50:23 -4484.512936* 0.0001 Optimization terminated successfully. Current function value: 1.889860 Iterations: 328 Function evaluations: 650 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.8898596609597007 Vacancy Formation Energy (unrelaxed): 1.9900345455780553 Unrelaxed Cell Volume: 13022.404647990727 Relaxed Cell Volume: 13019.186400879147 Relaxation Volume: 3.2182471115793305 Relaxed Cell Vector: [23.52490693427093, 1.253346075828831e-06, 23.524908109521675, 3.028437414490841e-07, 8.174152405012648e-07, 23.52490665646885] Unrelaxed Cell Vector: [23.52684702873232, 0.0, 23.52684702873232, 0.0, 0.0, 23.52684702873232] Relaxed Cell: [[2.35249069e+01 0.00000000e+00 0.00000000e+00] [1.25334608e-06 2.35249081e+01 0.00000000e+00] [3.02843741e-07 8.17415241e-07 2.35249067e+01]] Unrelaxed Cell: [[23.52684703 0. 0. ] [ 0. 23.52684703 0. ] [ 0. 0. 23.52684703]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9900345455366732, 1.990034545567596, 1.9900345455780553] Formation Energy By Size: [1.8900947672875645, 1.8899465789481837, 1.8898596609597007] Relaxation Volume By Size: [3.2248610344536246, 3.221421365736205, 3.2182471115793305] [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: [1.99003455 1.99003455] Fitting Results: (array([ 1.99003455e+00, -4.05543043e-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: [1.89009477 1.88994658] Fitting Results: (array([1.8897911 , 0.01943454]), 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: [3.22486103 3.22142137] Fitting Results: (array([3.21781253, 0.45110409]), 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: [1.99003455 1.99003455] Fitting Results: (array([ 1.99003455e+00, -3.10331708e-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: [1.88994658 1.88985966] Fitting Results: (array([1.88974027, 0.02578885]), 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: [3.22142137 3.21824711] Fitting Results: (array([3.21388687, 0.94181167]), 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: [1.99003455 1.99003455 1.99003455] Fitting Results: (array([ 1.99003455e+00, -3.81328302e-09]), array([3.14461061e-24]), 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: [1.89009477 1.88994658 1.88985966] Fitting Results: (array([1.88976875, 0.02105043]), array([1.40058653e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.22486103 3.22142137 3.21824711] Fitting Results: (array([3.21608598, 0.57589002]), array([8.35252272e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.99003455 1.99003455 1.99003455] Fitting Results: (array([ 1.99003455e+00, 1.02617934e-09, -1.68009132e-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: [1.89009477 1.88994658 1.88985966] Fitting Results: (array([ 1.8896992 , 0.05334791, -0.11212551]), 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: [3.22486103 3.22142137 3.21824711] Fitting Results: (array([ 3.21071515, 3.07003969, -8.65881145]), 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: [1.99003455 1.99003455 1.99003455] Fitting Results: (array([ 1.99003455e+00, -1.25898859e-09, -3.24762691e-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: [1.89009477 1.88994658 1.88985966] Fitting Results: (array([ 1.88971116, 0.03809721, -0.2167393 ]), 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: [3.22486103 3.22142137 3.21824711] Fitting Results: (array([ 3.21163885, 1.89231571, -16.73753612]), 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: [1.99003455 1.99003455 1.99003455] Fitting Results: (array([ 1.99003455e+00, -2.00962648e-09, -8.65939414e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.89009477 1.88994658 1.88985966] Fitting Results: (array([ 1.88971886, 0.03308762, -0.57790845]), 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: [3.22486103 3.22142137 3.21824711] Fitting Results: (array([ 3.21223396, 1.50545389, -44.62856296]), 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: [[1.9900345456000381, 1.9900345455924229], [1.990034545596689], [1.990034545586269], [1.9900345455880615], [1.9900345455892148]] Formation Energy Fits By Size: [[1.8897911026576844, 1.889740268118378], [1.889768745067356], [1.889699196503839], [1.8897111578338683], [1.8897188641018265]] Relaxation Volume Fits By Size: [[3.217812532983501, 3.213886872352855], [3.2160859841970124], [3.2107151465453114], [3.21163885162901], [3.2122339626136323]] [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" 1.9900345455924229 "source-unit" "eV" "source-std-uncert-value" 3.1130703064324624e-06 } "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" 3.9211411714553863 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211411714553863 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211411714553863 "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" 5.1986127415984065 "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" 3.9211411714553863 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9211411714553863 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9211411714553863 "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" 1.889740268118378 "source-unit" "eV" "source-std-uncert-value" 4.118942494823952e-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" 3.9211411714553863 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211411714553863 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211411714553863 "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" 5.1986127415984065 "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" 3.9211411714553863 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9211411714553863 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9211411714553863 "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" 3.213886872352855 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004095091724667766 } "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" 3.9211411714553863 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211411714553863 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211411714553863 "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" ] } } ]