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_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 [4.032082897424699] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.12833159 0. 0. ] [ 0. 16.12833159 0. ] [ 0. 0. 16.12833159]] Unrelaxed Cell Vector: [16.128331589698796, 0.0, 16.128331589698796, 0.0, 0.0, 16.128331589698796] Unrelaxed Cell Energy: -860.1600003315272 Energy of Unrelaxed Cell With Vacancy: -860.1600003315272 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:04 -856.018520* 0.2309 FIRE: 1 16:46:04 -856.025875* 0.2194 FIRE: 2 16:46:04 -856.039099* 0.1972 FIRE: 3 16:46:04 -856.055555* 0.1652 FIRE: 4 16:46:04 -856.072060* 0.1254 FIRE: 5 16:46:04 -856.085628* 0.0799 FIRE: 6 16:46:04 -856.094230* 0.0429 FIRE: 7 16:46:04 -856.097502* 0.0417 FIRE: 8 16:46:04 -856.096706* 0.0527 FIRE: 9 16:46:04 -856.096968* 0.0516 FIRE: 10 16:46:04 -856.097474* 0.0494 FIRE: 11 16:46:04 -856.098183* 0.0461 FIRE: 12 16:46:04 -856.099043* 0.0418 FIRE: 13 16:46:04 -856.099989* 0.0367 FIRE: 14 16:46:04 -856.100952* 0.0308 FIRE: 15 16:46:04 -856.101862* 0.0242 FIRE: 16 16:46:04 -856.102733* 0.0164 FIRE: 17 16:46:04 -856.103454* 0.0102 FIRE: 18 16:46:04 -856.103908* 0.0070 FIRE: 19 16:46:04 -856.104028* 0.0124 FIRE: 20 16:46:04 -856.104037* 0.0123 FIRE: 21 16:46:04 -856.104055* 0.0121 FIRE: 22 16:46:04 -856.104081* 0.0117 FIRE: 23 16:46:04 -856.104114* 0.0113 FIRE: 24 16:46:04 -856.104153* 0.0107 FIRE: 25 16:46:04 -856.104197* 0.0101 FIRE: 26 16:46:04 -856.104244* 0.0094 FIRE: 27 16:46:04 -856.104299* 0.0085 FIRE: 28 16:46:04 -856.104361* 0.0074 FIRE: 29 16:46:04 -856.104427* 0.0062 FIRE: 30 16:46:04 -856.104495* 0.0047 FIRE: 31 16:46:04 -856.104562* 0.0034 FIRE: 32 16:46:04 -856.104624* 0.0039 FIRE: 33 16:46:04 -856.104682* 0.0042 FIRE: 34 16:46:04 -856.104735* 0.0043 FIRE: 35 16:46:04 -856.104787* 0.0042 FIRE: 36 16:46:04 -856.104838* 0.0037 FIRE: 37 16:46:04 -856.104881* 0.0028 FIRE: 38 16:46:04 -856.104902* 0.0018 FIRE: 39 16:46:04 -856.104902* 0.0017 FIRE: 40 16:46:04 -856.104903* 0.0017 FIRE: 41 16:46:04 -856.104904* 0.0015 FIRE: 42 16:46:04 -856.104906* 0.0014 FIRE: 43 16:46:04 -856.104907* 0.0012 FIRE: 44 16:46:04 -856.104909* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692439 Iterations: 295 Function evaluations: 561 Current VFE: 0.6924391346941547 Energy of Supercell: -860.1600003315272 Unrelaxed Cell Volume: 4195.351286233134 Current Relaxed Cell Volume: 4188.708790363601 Current Relaxation Volume: 6.642495869532468 Current Cell: [[ 1.61198168e+01 0.00000000e+00 0.00000000e+00] [-2.83546782e-05 1.61198133e+01 0.00000000e+00] [ 2.39944947e-05 1.33280672e-04 1.61198152e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:06 -856.107561* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692439 Iterations: 290 Function evaluations: 547 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:08 -856.107561* 0.0007 FIRE: 1 16:46:08 -856.107561* 0.0006 FIRE: 2 16:46:08 -856.107562* 0.0006 FIRE: 3 16:46:08 -856.107563* 0.0005 FIRE: 4 16:46:08 -856.107563* 0.0004 FIRE: 5 16:46:08 -856.107564* 0.0003 FIRE: 6 16:46:08 -856.107564* 0.0003 FIRE: 7 16:46:08 -856.107565* 0.0002 FIRE: 8 16:46:08 -856.107565* 0.0002 FIRE: 9 16:46:08 -856.107565* 0.0003 FIRE: 10 16:46:08 -856.107565* 0.0003 FIRE: 11 16:46:08 -856.107565* 0.0003 FIRE: 12 16:46:08 -856.107565* 0.0003 FIRE: 13 16:46:08 -856.107565* 0.0003 FIRE: 14 16:46:08 -856.107565* 0.0002 FIRE: 15 16:46:08 -856.107565* 0.0002 FIRE: 16 16:46:08 -856.107565* 0.0002 FIRE: 17 16:46:08 -856.107565* 0.0001 FIRE: 18 16:46:08 -856.107565* 0.0001 FIRE: 19 16:46:08 -856.107565* 0.0001 FIRE: 20 16:46:08 -856.107565* 0.0001 Optimization terminated successfully. Current function value: 0.692435 Iterations: 383 Function evaluations: 726 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6924353799934124 Vacancy Formation Energy (unrelaxed): 0.7814805619514118 Unrelaxed Cell Volume: 4195.351286233134 Relaxed Cell Volume: 4188.708790363601 Relaxation Volume: 6.642495869532468 Relaxed Cell Vector: [16.119813889239552, -1.1095172118885052e-06, 16.119813788342896, 1.3343800028794041e-07, 2.0542922999309162e-07, 16.119813932201] Unrelaxed Cell Vector: [16.128331589698796, 0.0, 16.128331589698796, 0.0, 0.0, 16.128331589698796] Relaxed Cell: [[ 1.61198139e+01 0.00000000e+00 0.00000000e+00] [-1.10951721e-06 1.61198138e+01 0.00000000e+00] [ 1.33438000e-07 2.05429230e-07 1.61198139e+01]] Unrelaxed Cell: [[16.12833159 0. 0. ] [ 0. 16.12833159 0. ] [ 0. 0. 16.12833159]] Supercell Size: 5 Unrelaxed Cell: [[20.16041449 0. 0. ] [ 0. 20.16041449 0. ] [ 0. 0. 20.16041449]] Unrelaxed Cell Vector: [20.160414487123496, 0.0, 20.160414487123496, 0.0, 0.0, 20.160414487123496] Unrelaxed Cell Energy: -1680.0000006474022 Energy of Unrelaxed Cell With Vacancy: -1680.0000006474022 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:11 -1675.858520* 0.2309 FIRE: 1 16:46:11 -1675.865876* 0.2194 FIRE: 2 16:46:11 -1675.879100* 0.1972 FIRE: 3 16:46:11 -1675.895559* 0.1652 FIRE: 4 16:46:11 -1675.912071* 0.1254 FIRE: 5 16:46:11 -1675.925654* 0.0799 FIRE: 6 16:46:11 -1675.934283* 0.0430 FIRE: 7 16:46:11 -1675.937603* 0.0418 FIRE: 8 16:46:11 -1675.936889* 0.0526 FIRE: 9 16:46:11 -1675.937155* 0.0515 FIRE: 10 16:46:11 -1675.937667* 0.0493 FIRE: 11 16:46:11 -1675.938386* 0.0460 FIRE: 12 16:46:11 -1675.939259* 0.0418 FIRE: 13 16:46:11 -1675.940221* 0.0366 FIRE: 14 16:46:11 -1675.941204* 0.0307 FIRE: 15 16:46:11 -1675.942137* 0.0241 FIRE: 16 16:46:11 -1675.943037* 0.0163 FIRE: 17 16:46:11 -1675.943798* 0.0105 FIRE: 18 16:46:11 -1675.944303* 0.0073 FIRE: 19 16:46:11 -1675.944491* 0.0124 FIRE: 20 16:46:11 -1675.944501* 0.0123 FIRE: 21 16:46:11 -1675.944522* 0.0121 FIRE: 22 16:46:11 -1675.944551* 0.0118 FIRE: 23 16:46:11 -1675.944590* 0.0113 FIRE: 24 16:46:11 -1675.944635* 0.0108 FIRE: 25 16:46:11 -1675.944687* 0.0102 FIRE: 26 16:46:11 -1675.944743* 0.0095 FIRE: 27 16:46:11 -1675.944810* 0.0086 FIRE: 28 16:46:11 -1675.944885* 0.0076 FIRE: 29 16:46:11 -1675.944969* 0.0064 FIRE: 30 16:46:11 -1675.945059* 0.0049 FIRE: 31 16:46:11 -1675.945153* 0.0038 FIRE: 32 16:46:11 -1675.945248* 0.0043 FIRE: 33 16:46:11 -1675.945343* 0.0047 FIRE: 34 16:46:11 -1675.945441* 0.0048 FIRE: 35 16:46:11 -1675.945542* 0.0046 FIRE: 36 16:46:11 -1675.945646* 0.0041 FIRE: 37 16:46:11 -1675.945746* 0.0029 FIRE: 38 16:46:11 -1675.945820* 0.0014 FIRE: 39 16:46:11 -1675.945847* 0.0015 FIRE: 40 16:46:11 -1675.945848* 0.0014 FIRE: 41 16:46:11 -1675.945850* 0.0013 FIRE: 42 16:46:11 -1675.945853* 0.0012 FIRE: 43 16:46:11 -1675.945856* 0.0011 FIRE: 44 16:46:11 -1675.945859* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692789 Iterations: 265 Function evaluations: 519 Current VFE: 0.6927889466301167 Energy of Supercell: -1680.0000006474022 Unrelaxed Cell Volume: 8194.04548092408 Current Relaxed Cell Volume: 8187.41514887179 Current Relaxation Volume: 6.630332052290214 Current Cell: [[ 2.01549747e+01 0.00000000e+00 0.00000000e+00] [ 1.34459438e-04 2.01549760e+01 0.00000000e+00] [-7.03927982e-06 -8.53250640e-06 2.01549752e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:14 -1675.947212* 0.0011 FIRE: 1 16:46:14 -1675.947213* 0.0010 FIRE: 2 16:46:14 -1675.947215* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692785 Iterations: 177 Function evaluations: 383 Current VFE: 0.6927854552518511 Energy of Supercell: -1680.0000006474022 Unrelaxed Cell Volume: 8194.04548092408 Current Relaxed Cell Volume: 8187.414611348187 Current Relaxation Volume: 6.630869575893485 Current Cell: [[ 2.01549743e+01 0.00000000e+00 0.00000000e+00] [ 1.22993838e-06 2.01549750e+01 0.00000000e+00] [-1.17790298e-05 -1.06819893e-05 2.01549753e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:17 -1675.947215* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692785 Iterations: 189 Function evaluations: 379 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:19 -1675.947215* 0.0009 FIRE: 1 16:46:19 -1675.947216* 0.0009 FIRE: 2 16:46:19 -1675.947218* 0.0008 FIRE: 3 16:46:19 -1675.947220* 0.0007 FIRE: 4 16:46:19 -1675.947223* 0.0006 FIRE: 5 16:46:19 -1675.947226* 0.0006 FIRE: 6 16:46:19 -1675.947229* 0.0005 FIRE: 7 16:46:19 -1675.947232* 0.0004 FIRE: 8 16:46:19 -1675.947234* 0.0004 FIRE: 9 16:46:19 -1675.947236* 0.0003 FIRE: 10 16:46:19 -1675.947237* 0.0002 FIRE: 11 16:46:19 -1675.947237* 0.0002 FIRE: 12 16:46:19 -1675.947237* 0.0002 FIRE: 13 16:46:19 -1675.947237* 0.0002 FIRE: 14 16:46:19 -1675.947237* 0.0002 FIRE: 15 16:46:19 -1675.947237* 0.0002 FIRE: 16 16:46:19 -1675.947237* 0.0002 FIRE: 17 16:46:19 -1675.947237* 0.0002 FIRE: 18 16:46:19 -1675.947237* 0.0001 FIRE: 19 16:46:19 -1675.947237* 0.0001 FIRE: 20 16:46:19 -1675.947237* 0.0001 Optimization terminated successfully. Current function value: 0.692763 Iterations: 180 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6927631746059433 Vacancy Formation Energy (unrelaxed): 0.7814805619536855 Unrelaxed Cell Volume: 8194.04548092408 Relaxed Cell Volume: 8187.414611348187 Relaxation Volume: 6.630869575893485 Relaxed Cell Vector: [20.154971631176434, 1.2719168535037473e-06, 20.154972392732684, -1.1399276073582754e-05, -1.0709245090483592e-05, 20.15497437530311] Unrelaxed Cell Vector: [20.160414487123496, 0.0, 20.160414487123496, 0.0, 0.0, 20.160414487123496] Relaxed Cell: [[ 2.01549716e+01 0.00000000e+00 0.00000000e+00] [ 1.27191685e-06 2.01549724e+01 0.00000000e+00] [-1.13992761e-05 -1.07092451e-05 2.01549744e+01]] Unrelaxed Cell: [[20.16041449 0. 0. ] [ 0. 20.16041449 0. ] [ 0. 0. 20.16041449]] Supercell Size: 6 Unrelaxed Cell: [[24.19249738 0. 0. ] [ 0. 24.19249738 0. ] [ 0. 0. 24.19249738]] Unrelaxed Cell Vector: [24.192497384548194, 0.0, 24.192497384548194, 0.0, 0.0, 24.192497384548194] Unrelaxed Cell Energy: -2903.040001118333 Energy of Unrelaxed Cell With Vacancy: -2903.040001118333 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:22 -2898.898521* 0.2309 FIRE: 1 16:46:22 -2898.905876* 0.2194 FIRE: 2 16:46:22 -2898.919101* 0.1972 FIRE: 3 16:46:22 -2898.935560* 0.1652 FIRE: 4 16:46:22 -2898.952072* 0.1254 FIRE: 5 16:46:22 -2898.965655* 0.0799 FIRE: 6 16:46:22 -2898.974285* 0.0430 FIRE: 7 16:46:22 -2898.977608* 0.0418 FIRE: 8 16:46:22 -2898.976900* 0.0526 FIRE: 9 16:46:22 -2898.977166* 0.0515 FIRE: 10 16:46:22 -2898.977679* 0.0493 FIRE: 11 16:46:22 -2898.978399* 0.0460 FIRE: 12 16:46:22 -2898.979274* 0.0418 FIRE: 13 16:46:22 -2898.980239* 0.0366 FIRE: 14 16:46:22 -2898.981224* 0.0307 FIRE: 15 16:46:22 -2898.982161* 0.0241 FIRE: 16 16:46:22 -2898.983066* 0.0163 FIRE: 17 16:46:22 -2898.983833* 0.0105 FIRE: 18 16:46:22 -2898.984348* 0.0073 FIRE: 19 16:46:22 -2898.984551* 0.0124 FIRE: 20 16:46:22 -2898.984562* 0.0123 FIRE: 21 16:46:22 -2898.984583* 0.0121 FIRE: 22 16:46:22 -2898.984614* 0.0118 FIRE: 23 16:46:22 -2898.984654* 0.0113 FIRE: 24 16:46:22 -2898.984701* 0.0108 FIRE: 25 16:46:22 -2898.984755* 0.0102 FIRE: 26 16:46:22 -2898.984815* 0.0095 FIRE: 27 16:46:22 -2898.984885* 0.0086 FIRE: 28 16:46:22 -2898.984965* 0.0076 FIRE: 29 16:46:22 -2898.985055* 0.0064 FIRE: 30 16:46:22 -2898.985152* 0.0050 FIRE: 31 16:46:22 -2898.985255* 0.0039 FIRE: 32 16:46:22 -2898.985362* 0.0044 FIRE: 33 16:46:22 -2898.985473* 0.0048 FIRE: 34 16:46:22 -2898.985589* 0.0049 FIRE: 35 16:46:22 -2898.985712* 0.0047 FIRE: 36 16:46:22 -2898.985843* 0.0042 FIRE: 37 16:46:22 -2898.985973* 0.0031 FIRE: 38 16:46:22 -2898.986083* 0.0013 FIRE: 39 16:46:22 -2898.986149* 0.0015 FIRE: 40 16:46:22 -2898.986164* 0.0028 FIRE: 41 16:46:22 -2898.986167* 0.0027 FIRE: 42 16:46:22 -2898.986172* 0.0025 FIRE: 43 16:46:22 -2898.986179* 0.0023 FIRE: 44 16:46:22 -2898.986188* 0.0020 FIRE: 45 16:46:22 -2898.986196* 0.0016 FIRE: 46 16:46:22 -2898.986204* 0.0012 FIRE: 47 16:46:22 -2898.986212* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693008 Iterations: 319 Function evaluations: 607 Current VFE: 0.6930075564291656 Energy of Supercell: -2903.040001118333 Unrelaxed Cell Volume: 14159.310591036821 Current Relaxed Cell Volume: 14152.68279582792 Current Relaxation Volume: 6.627795208902171 Current Cell: [[2.41887249e+01 0.00000000e+00 0.00000000e+00] [5.29556417e-05 2.41887248e+01 0.00000000e+00] [6.09956937e-05 4.09104413e-05 2.41887164e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:27 -2898.986994* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693008 Iterations: 222 Function evaluations: 450 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:31 -2898.986994* 0.0009 FIRE: 1 16:46:31 -2898.986995* 0.0009 FIRE: 2 16:46:31 -2898.986997* 0.0008 FIRE: 3 16:46:31 -2898.987000* 0.0007 FIRE: 4 16:46:31 -2898.987004* 0.0006 FIRE: 5 16:46:31 -2898.987009* 0.0005 FIRE: 6 16:46:31 -2898.987013* 0.0004 FIRE: 7 16:46:31 -2898.987018* 0.0003 FIRE: 8 16:46:31 -2898.987023* 0.0003 FIRE: 9 16:46:31 -2898.987028* 0.0003 FIRE: 10 16:46:31 -2898.987032* 0.0002 FIRE: 11 16:46:31 -2898.987034* 0.0002 FIRE: 12 16:46:31 -2898.987035* 0.0003 FIRE: 13 16:46:31 -2898.987035* 0.0003 FIRE: 14 16:46:31 -2898.987035* 0.0003 FIRE: 15 16:46:31 -2898.987035* 0.0003 FIRE: 16 16:46:32 -2898.987036* 0.0003 FIRE: 17 16:46:32 -2898.987036* 0.0002 FIRE: 18 16:46:32 -2898.987036* 0.0002 FIRE: 19 16:46:32 -2898.987036* 0.0002 FIRE: 20 16:46:32 -2898.987036* 0.0002 Optimization terminated successfully. Current function value: 0.692965 Iterations: 293 Function evaluations: 610 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.692964642291372 Vacancy Formation Energy (unrelaxed): 0.7814805619459548 Unrelaxed Cell Volume: 14159.310591036821 Relaxed Cell Volume: 14152.68279582792 Relaxation Volume: 6.627795208902171 Relaxed Cell Vector: [24.188720929798443, 8.478167322511925e-07, 24.18872259329548, 8.915165878499421e-07, 1.2268786742498739e-06, 24.188722030001294] Unrelaxed Cell Vector: [24.192497384548194, 0.0, 24.192497384548194, 0.0, 0.0, 24.192497384548194] Relaxed Cell: [[2.41887209e+01 0.00000000e+00 0.00000000e+00] [8.47816732e-07 2.41887226e+01 0.00000000e+00] [8.91516588e-07 1.22687867e-06 2.41887220e+01]] Unrelaxed Cell: [[24.19249738 0. 0. ] [ 0. 24.19249738 0. ] [ 0. 0. 24.19249738]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7814805619514118, 0.7814805619536855, 0.7814805619459548] Formation Energy By Size: [0.6924353799934124, 0.6927631746059433, 0.692964642291372] Relaxation Volume By Size: [6.642495869532468, 6.630869575893485, 6.627795208902171] [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: [0.78148056 0.78148056] Fitting Results: (array([ 7.81480562e-01, -2.98183726e-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: [0.69243538 0.69276317] Fitting Results: (array([ 0.69310709, -0.04298946]), 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: [6.64249587 6.63086958] Fitting Results: (array([6.6186715 , 1.52475982]), 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: [0.78148056 0.78148056] Fitting Results: (array([7.81480562e-01, 2.29366698e-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: [0.69276317 0.69296464] Fitting Results: (array([ 0.69324138, -0.05977613]), 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: [6.63086958 6.62779521] Fitting Results: (array([6.62357218, 0.91217482]), 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: [0.78148056 0.78148056 0.78148056] Fitting Results: (array([7.81480562e-01, 3.60927085e-10]), array([2.33031501e-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: [0.69243538 0.69276317 0.69296464] Fitting Results: (array([ 0.69316615, -0.04725827]), array([9.77464947e-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: [6.64249587 6.63086958 6.62779521] Fitting Results: (array([6.62082687, 1.36898072]), array([1.30168186e-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: [0.78148056 0.78148056 0.78148056] Fitting Results: (array([ 7.81480562e-01, 1.35350283e-08, -4.57358512e-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: [0.69243538 0.69276317 0.69296464] Fitting Results: (array([ 0.69334989, -0.13258091, 0.29621023]), 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: [6.64249587 6.63086958 6.62779521] Fitting Results: (array([ 6.62753167, -1.74464283, 10.80940716]), 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: [0.78148056 0.78148056 0.78148056] Fitting Results: (array([ 7.81480562e-01, 7.31428897e-09, -8.84076833e-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: [0.69243538 0.69276317 0.69296464] Fitting Results: (array([ 0.69331829, -0.09229202, 0.5725762 ]), 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: [6.64249587 6.63086958 6.62779521] Fitting Results: (array([ 6.62637854, -0.27440664, 20.89465091]), 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: [0.78148056 0.78148056 0.78148056] Fitting Results: (array([ 7.81480562e-01, 5.27088445e-09, -2.35728116e-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: [0.69243538 0.69276317 0.69296464] Fitting Results: (array([ 0.69329793, -0.07905782, 1.52670338]), 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: [6.64249587 6.63086958 6.62779521] Fitting Results: (array([ 6.62563562, 0.20854035, 55.71299368]), 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: [[0.7814805619560705, 0.781480561935336], [0.7814805619469514], [0.781480561918583], [0.7814805619234622], [0.7814805619266051]] Formation Energy Fits By Size: [[0.6931070902649915, 0.6932413836175106], [0.69316615396067], [0.693349885531466], [0.6933182864035486], [0.6932979281869918]] Relaxation Volume Fits By Size: [[6.618671497321433, 6.623572177320697], [6.620826870366075], [6.627531667121425], [6.626378540691301], [6.625635621530909]] [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" 0.781480561935336 "source-unit" "eV" "source-std-uncert-value" 4.291413779356262e-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" 4.032082897424699 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082897424699 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082897424699 "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" 3.360000001295532 "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" 4.032082897424699 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082897424699 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082897424699 "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" 0.6932413836175106 "source-unit" "eV" "source-std-uncert-value" 0.00011668028348675031 } "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" 4.032082897424699 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082897424699 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082897424699 "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" 3.360000001295532 "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" 4.032082897424699 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082897424699 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082897424699 "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" 6.623572177320697 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003976579350555316 } "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" 4.032082897424699 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082897424699 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082897424699 "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" ] } } ]