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: Al fcc EAM_Dynamo_Ercolessi_Adams_Al__MO_123629422045_004 [4.03208199739] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.12832799 0. 0. ] [ 0. 16.12832799 0. ] [ 0. 0. 16.12832799]] Unrelaxed Cell Vector: [16.12832798956, 0.0, 16.12832798956, 0.0, 0.0, 16.12832798956] Unrelaxed Cell Energy: -860.160000336 Energy of Unrelaxed Cell With Vacancy: -860.160000336 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:31:19 -856.018522 0.2309 FIRE: 1 21:31:19 -856.025877 0.2194 FIRE: 2 21:31:19 -856.039101 0.1972 FIRE: 3 21:31:19 -856.055557 0.1652 FIRE: 4 21:31:19 -856.072062 0.1253 FIRE: 5 21:31:19 -856.085630 0.0799 FIRE: 6 21:31:19 -856.094232 0.0429 FIRE: 7 21:31:19 -856.097503 0.0417 FIRE: 8 21:31:19 -856.096708 0.0527 FIRE: 9 21:31:19 -856.096971 0.0516 FIRE: 10 21:31:19 -856.097476 0.0494 FIRE: 11 21:31:19 -856.098185 0.0461 FIRE: 12 21:31:19 -856.099045 0.0419 FIRE: 13 21:31:19 -856.099991 0.0367 FIRE: 14 21:31:19 -856.100954 0.0308 FIRE: 15 21:31:19 -856.101865 0.0242 FIRE: 16 21:31:19 -856.102735 0.0163 FIRE: 17 21:31:19 -856.103456 0.0102 FIRE: 18 21:31:19 -856.103909 0.0070 FIRE: 19 21:31:19 -856.104030 0.0124 FIRE: 20 21:31:19 -856.104039 0.0123 FIRE: 21 21:31:19 -856.104056 0.0121 FIRE: 22 21:31:19 -856.104082 0.0117 FIRE: 23 21:31:19 -856.104115 0.0113 FIRE: 24 21:31:19 -856.104154 0.0107 FIRE: 25 21:31:19 -856.104198 0.0101 FIRE: 26 21:31:19 -856.104246 0.0094 FIRE: 27 21:31:19 -856.104301 0.0085 FIRE: 28 21:31:19 -856.104362 0.0074 FIRE: 29 21:31:19 -856.104428 0.0062 FIRE: 30 21:31:19 -856.104497 0.0047 FIRE: 31 21:31:19 -856.104563 0.0034 FIRE: 32 21:31:19 -856.104626 0.0039 FIRE: 33 21:31:19 -856.104683 0.0042 FIRE: 34 21:31:19 -856.104737 0.0043 FIRE: 35 21:31:19 -856.104789 0.0042 FIRE: 36 21:31:19 -856.104840 0.0037 FIRE: 37 21:31:19 -856.104883 0.0028 FIRE: 38 21:31:19 -856.104904 0.0018 FIRE: 39 21:31:19 -856.104904 0.0017 FIRE: 40 21:31:19 -856.104905 0.0017 FIRE: 41 21:31:19 -856.104906 0.0015 FIRE: 42 21:31:19 -856.104907 0.0014 FIRE: 43 21:31:19 -856.104909 0.0012 FIRE: 44 21:31:19 -856.104910 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692438 Iterations: 405 Function evaluations: 737 Current VFE: 0.692437956856 Energy of Supercell: -860.160000336 Unrelaxed Cell Volume: 4195.3484768 Current Relaxed Cell Volume: 4188.70700381 Current Relaxation Volume: 6.64147298464 Current Cell: [[ 1.61198132e+01 0.00000000e+00 0.00000000e+00] [-4.20410755e-06 1.61198130e+01 0.00000000e+00] [-9.37683908e-06 -2.26228695e-06 1.61198122e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:31:26 -856.107562 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692438 Iterations: 113 Function evaluations: 290 Step Time Energy fmax FIRE: 0 21:31:28 -856.107562 0.0007 FIRE: 1 21:31:28 -856.107563 0.0006 FIRE: 2 21:31:28 -856.107563 0.0006 FIRE: 3 21:31:28 -856.107564 0.0005 FIRE: 4 21:31:28 -856.107564 0.0004 FIRE: 5 21:31:28 -856.107565 0.0003 FIRE: 6 21:31:28 -856.107565 0.0003 FIRE: 7 21:31:28 -856.107566 0.0002 FIRE: 8 21:31:28 -856.107566 0.0002 FIRE: 9 21:31:28 -856.107566 0.0003 FIRE: 10 21:31:28 -856.107566 0.0003 FIRE: 11 21:31:28 -856.107566 0.0003 FIRE: 12 21:31:28 -856.107566 0.0003 FIRE: 13 21:31:28 -856.107566 0.0003 FIRE: 14 21:31:28 -856.107566 0.0002 FIRE: 15 21:31:29 -856.107566 0.0002 FIRE: 16 21:31:29 -856.107566 0.0002 FIRE: 17 21:31:29 -856.107566 0.0001 FIRE: 18 21:31:29 -856.107566 0.0001 FIRE: 19 21:31:29 -856.107566 0.0001 Optimization terminated successfully. Current function value: 0.692434 Iterations: 164 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.692434223942 Vacancy Formation Energy (unrelaxed): 0.781478772194 Unrelaxed Cell Volume: 4195.3484768 Relaxed Cell Volume: 4188.70700381 Relaxation Volume: 6.64147298464 Relaxed Cell Vector: [16.11981157223841, -4.278302858627585e-06, 16.119811234473147, -9.199625380939676e-06, -2.3632114525817593e-06, 16.1198113278248] Unrelaxed Cell Vector: [16.12832798956, 0.0, 16.12832798956, 0.0, 0.0, 16.12832798956] Relaxed Cell: [[ 1.61198116e+01 0.00000000e+00 0.00000000e+00] [-4.27830286e-06 1.61198112e+01 0.00000000e+00] [-9.19962538e-06 -2.36321145e-06 1.61198113e+01]] Unrelaxed Cell: [[16.12832799 0. 0. ] [ 0. 16.12832799 0. ] [ 0. 0. 16.12832799]] Supercell Size: 5 Unrelaxed Cell: [[20.16040999 0. 0. ] [ 0. 20.16040999 0. ] [ 0. 0. 20.16040999]] Unrelaxed Cell Vector: [20.16040998695, 0.0, 20.16040998695, 0.0, 0.0, 20.16040998695] Unrelaxed Cell Energy: -1680.00000066 Energy of Unrelaxed Cell With Vacancy: -1680.00000066 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:31:33 -1675.858522 0.2309 FIRE: 1 21:31:33 -1675.865877 0.2194 FIRE: 2 21:31:33 -1675.879102 0.1972 FIRE: 3 21:31:33 -1675.895561 0.1652 FIRE: 4 21:31:33 -1675.912073 0.1254 FIRE: 5 21:31:33 -1675.925656 0.0799 FIRE: 6 21:31:33 -1675.934285 0.0430 FIRE: 7 21:31:33 -1675.937604 0.0418 FIRE: 8 21:31:33 -1675.936891 0.0526 FIRE: 9 21:31:33 -1675.937157 0.0515 FIRE: 10 21:31:33 -1675.937669 0.0493 FIRE: 11 21:31:33 -1675.938388 0.0460 FIRE: 12 21:31:33 -1675.939261 0.0418 FIRE: 13 21:31:33 -1675.940224 0.0366 FIRE: 14 21:31:33 -1675.941206 0.0307 FIRE: 15 21:31:33 -1675.942139 0.0241 FIRE: 16 21:31:33 -1675.943039 0.0163 FIRE: 17 21:31:33 -1675.943799 0.0105 FIRE: 18 21:31:33 -1675.944304 0.0073 FIRE: 19 21:31:33 -1675.944492 0.0124 FIRE: 20 21:31:33 -1675.944503 0.0123 FIRE: 21 21:31:33 -1675.944523 0.0121 FIRE: 22 21:31:33 -1675.944553 0.0118 FIRE: 23 21:31:33 -1675.944591 0.0113 FIRE: 24 21:31:33 -1675.944637 0.0108 FIRE: 25 21:31:33 -1675.944688 0.0102 FIRE: 26 21:31:33 -1675.944745 0.0095 FIRE: 27 21:31:33 -1675.944811 0.0086 FIRE: 28 21:31:33 -1675.944887 0.0076 FIRE: 29 21:31:33 -1675.944971 0.0064 FIRE: 30 21:31:33 -1675.945061 0.0050 FIRE: 31 21:31:33 -1675.945154 0.0038 FIRE: 32 21:31:33 -1675.945249 0.0043 FIRE: 33 21:31:33 -1675.945345 0.0047 FIRE: 34 21:31:33 -1675.945442 0.0048 FIRE: 35 21:31:33 -1675.945544 0.0046 FIRE: 36 21:31:33 -1675.945648 0.0041 FIRE: 37 21:31:33 -1675.945747 0.0029 FIRE: 38 21:31:33 -1675.945822 0.0014 FIRE: 39 21:31:33 -1675.945849 0.0015 FIRE: 40 21:31:33 -1675.945850 0.0014 FIRE: 41 21:31:33 -1675.945852 0.0013 FIRE: 42 21:31:33 -1675.945855 0.0012 FIRE: 43 21:31:33 -1675.945858 0.0011 FIRE: 44 21:31:33 -1675.945861 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692788 Iterations: 279 Function evaluations: 534 Current VFE: 0.692787686121 Energy of Supercell: -1680.00000066 Unrelaxed Cell Volume: 8194.03999374 Current Relaxed Cell Volume: 8187.41145898 Current Relaxation Volume: 6.62853476149 Current Cell: [[2.01549731e+01 0.00000000e+00 0.00000000e+00] [3.70619037e-05 2.01549717e+01 0.00000000e+00] [9.01884352e-05 3.02778650e-05 2.01549721e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:31:42 -1675.947213 0.0011 FIRE: 1 21:31:42 -1675.947214 0.0010 FIRE: 2 21:31:42 -1675.947216 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692784 Iterations: 240 Function evaluations: 475 Current VFE: 0.692784223355 Energy of Supercell: -1680.00000066 Unrelaxed Cell Volume: 8194.03999374 Current Relaxed Cell Volume: 8187.41144982 Current Relaxation Volume: 6.62854391833 Current Cell: [[ 2.01549766e+01 0.00000000e+00 0.00000000e+00] [-6.99682063e-06 2.01549717e+01 0.00000000e+00] [ 8.53313920e-06 3.58832097e-05 2.01549685e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:31:50 -1675.947216 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692784 Iterations: 187 Function evaluations: 399 Step Time Energy fmax FIRE: 0 21:31:56 -1675.947216 0.0009 FIRE: 1 21:31:56 -1675.947217 0.0009 FIRE: 2 21:31:56 -1675.947219 0.0008 FIRE: 3 21:31:56 -1675.947222 0.0007 FIRE: 4 21:31:56 -1675.947225 0.0006 FIRE: 5 21:31:56 -1675.947228 0.0006 FIRE: 6 21:31:56 -1675.947230 0.0005 FIRE: 7 21:31:56 -1675.947233 0.0004 FIRE: 8 21:31:56 -1675.947235 0.0004 FIRE: 9 21:31:56 -1675.947237 0.0003 FIRE: 10 21:31:56 -1675.947238 0.0002 FIRE: 11 21:31:56 -1675.947238 0.0002 FIRE: 12 21:31:56 -1675.947238 0.0002 FIRE: 13 21:31:56 -1675.947238 0.0002 FIRE: 14 21:31:56 -1675.947238 0.0002 FIRE: 15 21:31:56 -1675.947238 0.0002 FIRE: 16 21:31:56 -1675.947238 0.0002 FIRE: 17 21:31:56 -1675.947238 0.0002 FIRE: 18 21:31:56 -1675.947238 0.0001 FIRE: 19 21:31:56 -1675.947239 0.0001 Optimization terminated successfully. Current function value: 0.692762 Iterations: 254 Function evaluations: 539 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.692761984446 Vacancy Formation Energy (unrelaxed): 0.78147877219 Unrelaxed Cell Volume: 8194.03999374 Relaxed Cell Volume: 8187.41144982 Relaxation Volume: 6.62854391833 Relaxed Cell Vector: [20.154969792010817, -6.7403526932507684e-06, 20.154970386638716, 1.3362716317894044e-05, 2.188029242412666e-06, 20.154970732557793] Unrelaxed Cell Vector: [20.16040998695, 0.0, 20.16040998695, 0.0, 0.0, 20.16040998695] Relaxed Cell: [[ 2.01549698e+01 0.00000000e+00 0.00000000e+00] [-6.74035269e-06 2.01549704e+01 0.00000000e+00] [ 1.33627163e-05 2.18802924e-06 2.01549707e+01]] Unrelaxed Cell: [[20.16040999 0. 0. ] [ 0. 20.16040999 0. ] [ 0. 0. 20.16040999]] Supercell Size: 6 Unrelaxed Cell: [[24.19249198 0. 0. ] [ 0. 24.19249198 0. ] [ 0. 0. 24.19249198]] Unrelaxed Cell Vector: [24.19249198434, 0.0, 24.19249198434, 0.0, 0.0, 24.19249198434] Unrelaxed Cell Energy: -2903.04000114 Energy of Unrelaxed Cell With Vacancy: -2903.04000114 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:32:05 -2898.898522 0.2309 FIRE: 1 21:32:06 -2898.905878 0.2194 FIRE: 2 21:32:06 -2898.919103 0.1972 FIRE: 3 21:32:06 -2898.935561 0.1652 FIRE: 4 21:32:06 -2898.952074 0.1254 FIRE: 5 21:32:06 -2898.965657 0.0799 FIRE: 6 21:32:06 -2898.974288 0.0430 FIRE: 7 21:32:06 -2898.977609 0.0418 FIRE: 8 21:32:06 -2898.976902 0.0526 FIRE: 9 21:32:06 -2898.977168 0.0515 FIRE: 10 21:32:06 -2898.977681 0.0493 FIRE: 11 21:32:06 -2898.978401 0.0460 FIRE: 12 21:32:06 -2898.979276 0.0418 FIRE: 13 21:32:06 -2898.980241 0.0366 FIRE: 14 21:32:06 -2898.981226 0.0307 FIRE: 15 21:32:06 -2898.982163 0.0241 FIRE: 16 21:32:06 -2898.983068 0.0162 FIRE: 17 21:32:06 -2898.983834 0.0105 FIRE: 18 21:32:06 -2898.984350 0.0073 FIRE: 19 21:32:06 -2898.984553 0.0124 FIRE: 20 21:32:06 -2898.984563 0.0123 FIRE: 21 21:32:06 -2898.984584 0.0121 FIRE: 22 21:32:06 -2898.984615 0.0118 FIRE: 23 21:32:06 -2898.984655 0.0113 FIRE: 24 21:32:06 -2898.984703 0.0108 FIRE: 25 21:32:06 -2898.984757 0.0102 FIRE: 26 21:32:06 -2898.984816 0.0095 FIRE: 27 21:32:06 -2898.984886 0.0086 FIRE: 28 21:32:06 -2898.984966 0.0076 FIRE: 29 21:32:06 -2898.985056 0.0064 FIRE: 30 21:32:06 -2898.985154 0.0050 FIRE: 31 21:32:06 -2898.985257 0.0039 FIRE: 32 21:32:06 -2898.985364 0.0044 FIRE: 33 21:32:06 -2898.985474 0.0048 FIRE: 34 21:32:06 -2898.985590 0.0049 FIRE: 35 21:32:06 -2898.985714 0.0047 FIRE: 36 21:32:06 -2898.985845 0.0042 FIRE: 37 21:32:06 -2898.985975 0.0031 FIRE: 38 21:32:06 -2898.986085 0.0013 FIRE: 39 21:32:06 -2898.986150 0.0015 FIRE: 40 21:32:06 -2898.986165 0.0028 FIRE: 41 21:32:06 -2898.986168 0.0027 FIRE: 42 21:32:06 -2898.986174 0.0025 FIRE: 43 21:32:06 -2898.986181 0.0023 FIRE: 44 21:32:06 -2898.986189 0.0020 FIRE: 45 21:32:06 -2898.986198 0.0016 FIRE: 46 21:32:06 -2898.986206 0.0012 FIRE: 47 21:32:06 -2898.986213 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693006 Iterations: 187 Function evaluations: 403 Current VFE: 0.693006342496 Energy of Supercell: -2903.04000114 Unrelaxed Cell Volume: 14159.3011092 Current Relaxed Cell Volume: 14152.6758942 Current Relaxation Volume: 6.62521503109 Current Cell: [[ 2.41887195e+01 0.00000000e+00 0.00000000e+00] [-5.14750244e-05 2.41887165e+01 0.00000000e+00] [ 1.04153210e-04 8.23024762e-05 2.41887183e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:32:16 -2898.986995 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693006 Iterations: 276 Function evaluations: 523 Step Time Energy fmax FIRE: 0 21:32:28 -2898.986995 0.0009 FIRE: 1 21:32:28 -2898.986996 0.0009 FIRE: 2 21:32:28 -2898.986998 0.0008 FIRE: 3 21:32:28 -2898.987002 0.0007 FIRE: 4 21:32:28 -2898.987006 0.0006 FIRE: 5 21:32:28 -2898.987010 0.0005 FIRE: 6 21:32:28 -2898.987015 0.0004 FIRE: 7 21:32:28 -2898.987019 0.0003 FIRE: 8 21:32:28 -2898.987024 0.0003 FIRE: 9 21:32:28 -2898.987029 0.0003 FIRE: 10 21:32:28 -2898.987033 0.0002 FIRE: 11 21:32:28 -2898.987035 0.0002 FIRE: 12 21:32:28 -2898.987036 0.0003 FIRE: 13 21:32:28 -2898.987036 0.0003 FIRE: 14 21:32:28 -2898.987037 0.0003 FIRE: 15 21:32:28 -2898.987037 0.0003 FIRE: 16 21:32:28 -2898.987037 0.0003 FIRE: 17 21:32:28 -2898.987037 0.0002 FIRE: 18 21:32:28 -2898.987037 0.0002 FIRE: 19 21:32:28 -2898.987037 0.0002 Optimization terminated successfully. Current function value: 0.692963 Iterations: 340 Function evaluations: 660 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.692963447324 Vacancy Formation Energy (unrelaxed): 0.781478772198 Unrelaxed Cell Volume: 14159.3011092 Relaxed Cell Volume: 14152.6758942 Relaxation Volume: 6.62521503109 Relaxed Cell Vector: [24.188719016756647, 5.652597840503357e-07, 24.188717461680117, 3.023042352300544e-06, 1.6269762802046266e-08, 24.188716808157118] Unrelaxed Cell Vector: [24.19249198434, 0.0, 24.19249198434, 0.0, 0.0, 24.19249198434] Relaxed Cell: [[2.41887190e+01 0.00000000e+00 0.00000000e+00] [5.65259784e-07 2.41887175e+01 0.00000000e+00] [3.02304235e-06 1.62697628e-08 2.41887168e+01]] Unrelaxed Cell: [[24.19249198 0. 0. ] [ 0. 24.19249198 0. ] [ 0. 0. 24.19249198]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7814787721938501, 0.7814787721904395, 0.7814787721977154] Formation Energy By Size: [0.6924342239416319, 0.6927619844459514, 0.6929634473240185] Relaxation Volume By Size: [6.641472984641041, 6.6285439183338895, 6.6252150310920115] [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: [0.78147877 0.78147877] Fitting Results: (array([7.81478772e-01, 4.47285876e-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: [0.69243422 0.69276198] Fitting Results: (array([ 0.69310586, -0.04298498]), 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: [6.64147298 6.62854392] Fitting Results: (array([6.614979 , 1.69561525]), 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: [0.78147877 0.78147877] Fitting Results: (array([ 7.81478772e-01, -2.15880294e-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: [0.69276198 0.69296345] Fitting Results: (array([ 0.69324018, -0.0597747 ]), 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: [6.62854392 6.62521503] Fitting Results: (array([6.62064238, 0.98769182]), 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: [0.78147877 0.78147877 0.78147877] Fitting Results: (array([ 7.81478772e-01, -2.15442651e-10]), array([2.35584684e-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: [0.69243422 0.69276198 0.69296345] Fitting Results: (array([ 0.69316494, -0.04725457]), array([9.77819807e-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: [6.64147298 6.62854392 6.62521503] Fitting Results: (array([6.61746982, 1.51559179]), array([1.73837998e-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: [0.78147877 0.78147877 0.78147877] Fitting Results: (array([ 7.81478772e-01, -1.34615175e-08, 4.59857185e-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: [0.69243422 0.69276198 0.69296345] Fitting Results: (array([ 0.6933487 , -0.1325927 , 0.29626399]), 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: [6.64147298 6.62854392 6.62521503] Fitting Results: (array([ 6.6252181 , -2.08261431, 12.4917075 ]), 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: [0.78147877 0.78147877 0.78147877] Fitting Results: (array([ 7.81478772e-01, -7.20679261e-09, 8.88906783e-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: [0.69243422 0.69276198 0.69296345] Fitting Results: (array([ 0.6933171 , -0.0922965 , 0.57268012]), 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: [6.64147298 6.62854392 6.62521503] Fitting Results: (array([ 6.62388551, -0.38356086, 24.14654789]), 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: [0.78147877 0.78147877 0.78147877] Fitting Results: (array([ 7.81478772e-01, -5.15222444e-09, 2.37015963e-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: [0.69243422 0.69276198 0.69296345] Fitting Results: (array([ 0.69329674, -0.0790599 , 1.52698048]), 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: [6.64147298 6.62854392 6.62521503] Fitting Results: (array([ 6.62302697, 0.17454861, 64.3837734 ]), 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([0.7814787721868607, 0.78147877220771]) list([0.7814787721960306]) list([0.7814787722245548]) list([0.7814787722196492]) list([0.7814787722164881])] Formation Energy Fits By Size: [list([0.6931058643193353, 0.6932401820466384]) list([0.6931649387353124]) list([0.6933487036541279]) list([0.6933170987908415]) list([0.6932967368791866])] Relaxation Volume Fits By Size: [list([6.614978996306712, 6.62064238378174]) list([6.617469816500413]) list([6.6252181008145445]) list([6.623885509871559]) list([6.623026967981748])] [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" 0.78147877220771 "source-unit" "eV" "source-std-uncert-value" 4.289517164579923e-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" 4.03208199739 "source-unit" "angstrom" } "host-b" { "source-value" 4.03208199739 "source-unit" "angstrom" } "host-c" { "source-value" 4.03208199739 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.36000000131338 "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" 4.03208199739 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03208199739 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03208199739 "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" [ "Al" ] } } { "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" 0.6932401820466384 "source-unit" "eV" "source-std-uncert-value" 0.00011669162370382105 } "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" 4.03208199739 "source-unit" "angstrom" } "host-b" { "source-value" 4.03208199739 "source-unit" "angstrom" } "host-c" { "source-value" 4.03208199739 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.36000000131338 "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" 4.03208199739 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03208199739 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03208199739 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.62064238378174 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004620766375261421 } "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" 4.03208199739 "source-unit" "angstrom" } "host-b" { "source-value" 4.03208199739 "source-unit" "angstrom" } "host-c" { "source-value" 4.03208199739 "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" [ "Al" ] } } ]