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: Ni fcc EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 [3.5192936509847637] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.0771746 0. 0. ] [ 0. 14.0771746 0. ] [ 0. 0. 14.0771746]] Unrelaxed Cell Vector: [14.077174603939055, 0.0, 14.077174603939055, 0.0, 0.0, 14.077174603939055] Unrelaxed Cell Energy: -1139.1340058489593 Energy of Unrelaxed Cell With Vacancy: -1139.1340058489593 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:15 -1133.194083* 0.1511 FIRE: 1 13:58:15 -1133.195962* 0.1299 FIRE: 2 13:58:15 -1133.198671* 0.0909 FIRE: 3 13:58:15 -1133.200808* 0.0406 FIRE: 4 13:58:15 -1133.201564* 0.0202 FIRE: 5 13:58:15 -1133.201619* 0.0194 FIRE: 6 13:58:15 -1133.201720* 0.0178 FIRE: 7 13:58:15 -1133.201851* 0.0156 FIRE: 8 13:58:15 -1133.201991* 0.0129 FIRE: 9 13:58:15 -1133.202123* 0.0101 FIRE: 10 13:58:15 -1133.202232* 0.0070 FIRE: 11 13:58:15 -1133.202312* 0.0075 FIRE: 12 13:58:15 -1133.202374* 0.0102 FIRE: 13 13:58:15 -1133.202422* 0.0117 FIRE: 14 13:58:15 -1133.202467* 0.0116 FIRE: 15 13:58:15 -1133.202512* 0.0094 FIRE: 16 13:58:15 -1133.202543* 0.0050 FIRE: 17 13:58:15 -1133.202538* 0.0049 FIRE: 18 13:58:15 -1133.202541* 0.0048 FIRE: 19 13:58:15 -1133.202545* 0.0046 FIRE: 20 13:58:15 -1133.202552* 0.0042 FIRE: 21 13:58:15 -1133.202559* 0.0038 FIRE: 22 13:58:15 -1133.202567* 0.0032 FIRE: 23 13:58:15 -1133.202575* 0.0027 FIRE: 24 13:58:15 -1133.202582* 0.0024 FIRE: 25 13:58:15 -1133.202589* 0.0021 FIRE: 26 13:58:15 -1133.202595* 0.0020 FIRE: 27 13:58:15 -1133.202599* 0.0019 FIRE: 28 13:58:15 -1133.202602* 0.0018 FIRE: 29 13:58:15 -1133.202603* 0.0016 FIRE: 30 13:58:15 -1133.202603* 0.0016 FIRE: 31 13:58:15 -1133.202603* 0.0015 FIRE: 32 13:58:15 -1133.202603* 0.0015 FIRE: 33 13:58:15 -1133.202604* 0.0013 FIRE: 34 13:58:15 -1133.202604* 0.0012 FIRE: 35 13:58:15 -1133.202605* 0.0011 FIRE: 36 13:58:15 -1133.202605* 0.0009 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481535 Iterations: 360 Function evaluations: 641 Current VFE: 1.4815348705781162 Energy of Supercell: -1139.1340058489593 Unrelaxed Cell Volume: 2789.6292753806056 Current Relaxed Cell Volume: 2788.8437114277112 Current Relaxation Volume: 0.7855639528943357 Current Cell: [[ 1.40758519e+01 0.00000000e+00 0.00000000e+00] [-2.09918176e-06 1.40758528e+01 0.00000000e+00] [ 6.91813824e-07 -5.57469020e-07 1.40758546e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:18 -1133.202729* 0.0013 FIRE: 1 13:58:18 -1133.202729* 0.0011 FIRE: 2 13:58:18 -1133.202730* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481534 Iterations: 133 Function evaluations: 308 Current VFE: 1.4815338397356754 Energy of Supercell: -1139.1340058489593 Unrelaxed Cell Volume: 2789.6292753806056 Current Relaxed Cell Volume: 2788.842406739657 Current Relaxation Volume: 0.7868686409487964 Current Cell: [[ 1.40758504e+01 0.00000000e+00 0.00000000e+00] [-2.09084643e-06 1.40758504e+01 0.00000000e+00] [ 7.07239410e-07 -5.59219686e-07 1.40758519e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:20 -1133.202730* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481534 Iterations: 108 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:21 -1133.202730* 0.0008 FIRE: 1 13:58:21 -1133.202730* 0.0007 FIRE: 2 13:58:21 -1133.202730* 0.0005 FIRE: 3 13:58:21 -1133.202731* 0.0003 FIRE: 4 13:58:21 -1133.202731* 0.0003 FIRE: 5 13:58:21 -1133.202731* 0.0002 FIRE: 6 13:58:21 -1133.202731* 0.0002 FIRE: 7 13:58:21 -1133.202731* 0.0002 FIRE: 8 13:58:21 -1133.202731* 0.0002 FIRE: 9 13:58:21 -1133.202731* 0.0002 FIRE: 10 13:58:21 -1133.202731* 0.0002 FIRE: 11 13:58:21 -1133.202731* 0.0001 FIRE: 12 13:58:21 -1133.202731* 0.0001 FIRE: 13 13:58:21 -1133.202731* 0.0001 FIRE: 14 13:58:21 -1133.202731* 0.0001 FIRE: 15 13:58:21 -1133.202731* 0.0001 FIRE: 16 13:58:21 -1133.202731* 0.0001 FIRE: 17 13:58:21 -1133.202731* 0.0001 FIRE: 18 13:58:21 -1133.202731* 0.0001 FIRE: 19 13:58:21 -1133.202731* 0.0001 FIRE: 20 13:58:21 -1133.202731* 0.0001 Optimization terminated successfully. Current function value: 1.481533 Iterations: 161 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4815326140962952 Vacancy Formation Energy (unrelaxed): 1.4901807548062607 Unrelaxed Cell Volume: 2789.6292753806056 Relaxed Cell Volume: 2788.842406739657 Relaxation Volume: 0.7868686409487964 Relaxed Cell Vector: [14.075845120125742, -2.0759045597229943e-06, 14.07584548873446, 7.246130200526196e-07, -5.62441510501943e-07, 14.07584589794416] Unrelaxed Cell Vector: [14.077174603939055, 0.0, 14.077174603939055, 0.0, 0.0, 14.077174603939055] Relaxed Cell: [[ 1.40758451e+01 0.00000000e+00 0.00000000e+00] [-2.07590456e-06 1.40758455e+01 0.00000000e+00] [ 7.24613020e-07 -5.62441511e-07 1.40758459e+01]] Unrelaxed Cell: [[14.0771746 0. 0. ] [ 0. 14.0771746 0. ] [ 0. 0. 14.0771746]] Supercell Size: 5 Unrelaxed Cell: [[17.59646825 0. 0. ] [ 0. 17.59646825 0. ] [ 0. 0. 17.59646825]] Unrelaxed Cell Vector: [17.596468254923817, 0.0, 17.596468254923817, 0.0, 0.0, 17.596468254923817] Unrelaxed Cell Energy: -2224.8711051732985 Energy of Unrelaxed Cell With Vacancy: -2224.8711051732985 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:23 -2218.931182* 0.1511 FIRE: 1 13:58:23 -2218.933061* 0.1299 FIRE: 2 13:58:23 -2218.935771* 0.0909 FIRE: 3 13:58:23 -2218.937908* 0.0406 FIRE: 4 13:58:23 -2218.938667* 0.0202 FIRE: 5 13:58:23 -2218.938722* 0.0194 FIRE: 6 13:58:23 -2218.938823* 0.0178 FIRE: 7 13:58:23 -2218.938955* 0.0156 FIRE: 8 13:58:23 -2218.939096* 0.0129 FIRE: 9 13:58:23 -2218.939229* 0.0101 FIRE: 10 13:58:23 -2218.939339* 0.0070 FIRE: 11 13:58:23 -2218.939421* 0.0076 FIRE: 12 13:58:23 -2218.939485* 0.0102 FIRE: 13 13:58:23 -2218.939539* 0.0117 FIRE: 14 13:58:23 -2218.939594* 0.0115 FIRE: 15 13:58:23 -2218.939656* 0.0093 FIRE: 16 13:58:23 -2218.939712* 0.0051 FIRE: 17 13:58:23 -2218.939738* 0.0040 FIRE: 18 13:58:23 -2218.939741* 0.0039 FIRE: 19 13:58:23 -2218.939746* 0.0037 FIRE: 20 13:58:23 -2218.939753* 0.0034 FIRE: 21 13:58:23 -2218.939761* 0.0031 FIRE: 22 13:58:23 -2218.939769* 0.0027 FIRE: 23 13:58:23 -2218.939777* 0.0023 FIRE: 24 13:58:23 -2218.939785* 0.0020 FIRE: 25 13:58:23 -2218.939792* 0.0019 FIRE: 26 13:58:23 -2218.939799* 0.0020 FIRE: 27 13:58:23 -2218.939803* 0.0019 FIRE: 28 13:58:23 -2218.939806* 0.0016 FIRE: 29 13:58:23 -2218.939808* 0.0010 FIRE: 30 13:58:23 -2218.939808* 0.0010 FIRE: 31 13:58:23 -2218.939808* 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481492 Iterations: 349 Function evaluations: 637 Current VFE: 1.481491618086693 Energy of Supercell: -2224.8711051732985 Unrelaxed Cell Volume: 5448.494678477739 Current Relaxed Cell Volume: 5447.711161706909 Current Relaxation Volume: 0.783516770830829 Current Cell: [[ 1.75956247e+01 0.00000000e+00 0.00000000e+00] [-1.14886572e-06 1.75956245e+01 0.00000000e+00] [ 6.11782104e-07 -3.13194771e-07 1.75956250e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:28 -2218.939871* 0.0014 FIRE: 1 13:58:28 -2218.939873* 0.0013 FIRE: 2 13:58:28 -2218.939875* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481488 Iterations: 135 Function evaluations: 311 Current VFE: 1.4814884465499745 Energy of Supercell: -2224.8711051732985 Unrelaxed Cell Volume: 5448.494678477739 Current Relaxed Cell Volume: 5447.710081082896 Current Relaxation Volume: 0.7845973948433311 Current Cell: [[ 1.75956233e+01 0.00000000e+00 0.00000000e+00] [-1.17428861e-06 1.75956242e+01 0.00000000e+00] [ 6.29011090e-07 -3.11518158e-07 1.75956232e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:31 -2218.939875* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481488 Iterations: 103 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:33 -2218.939875* 0.0009 FIRE: 1 13:58:33 -2218.939875* 0.0009 FIRE: 2 13:58:33 -2218.939876* 0.0007 FIRE: 3 13:58:33 -2218.939877* 0.0004 FIRE: 4 13:58:33 -2218.939878* 0.0004 FIRE: 5 13:58:33 -2218.939879* 0.0004 FIRE: 6 13:58:33 -2218.939879* 0.0004 FIRE: 7 13:58:33 -2218.939880* 0.0003 FIRE: 8 13:58:33 -2218.939881* 0.0003 FIRE: 9 13:58:33 -2218.939881* 0.0004 FIRE: 10 13:58:33 -2218.939881* 0.0006 FIRE: 11 13:58:33 -2218.939881* 0.0006 FIRE: 12 13:58:33 -2218.939881* 0.0005 FIRE: 13 13:58:33 -2218.939881* 0.0004 FIRE: 14 13:58:33 -2218.939881* 0.0003 FIRE: 15 13:58:33 -2218.939881* 0.0001 FIRE: 16 13:58:33 -2218.939881* 0.0001 FIRE: 17 13:58:33 -2218.939881* 0.0001 FIRE: 18 13:58:33 -2218.939881* 0.0001 FIRE: 19 13:58:33 -2218.939881* 0.0001 FIRE: 20 13:58:33 -2218.939881* 0.0001 Optimization terminated successfully. Current function value: 1.481481 Iterations: 175 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4814814709743587 Vacancy Formation Energy (unrelaxed): 1.4901807548126271 Unrelaxed Cell Volume: 5448.494678477739 Relaxed Cell Volume: 5447.710081082896 Relaxation Volume: 0.7845973948433311 Relaxed Cell Vector: [17.59561671215636, -1.1734992049341418e-06, 17.595617133548636, 6.429960616230629e-07, -3.1890306450203116e-07, 17.59561695221246] Unrelaxed Cell Vector: [17.596468254923817, 0.0, 17.596468254923817, 0.0, 0.0, 17.596468254923817] Relaxed Cell: [[ 1.75956167e+01 0.00000000e+00 0.00000000e+00] [-1.17349920e-06 1.75956171e+01 0.00000000e+00] [ 6.42996062e-07 -3.18903065e-07 1.75956170e+01]] Unrelaxed Cell: [[17.59646825 0. 0. ] [ 0. 17.59646825 0. ] [ 0. 0. 17.59646825]] Supercell Size: 6 Unrelaxed Cell: [[21.11576191 0. 0. ] [ 0. 21.11576191 0. ] [ 0. 0. 21.11576191]] Unrelaxed Cell Vector: [21.11576190590858, 0.0, 21.11576190590858, 0.0, 0.0, 21.11576190590858] Unrelaxed Cell Energy: -3844.577269739631 Energy of Unrelaxed Cell With Vacancy: -3844.577269739631 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:37 -3838.637347* 0.1511 FIRE: 1 13:58:37 -3838.639226* 0.1299 FIRE: 2 13:58:37 -3838.641935* 0.0909 FIRE: 3 13:58:37 -3838.644073* 0.0406 FIRE: 4 13:58:37 -3838.644831* 0.0202 FIRE: 5 13:58:37 -3838.644887* 0.0194 FIRE: 6 13:58:37 -3838.644988* 0.0178 FIRE: 7 13:58:37 -3838.645119* 0.0156 FIRE: 8 13:58:37 -3838.645261* 0.0129 FIRE: 9 13:58:37 -3838.645394* 0.0101 FIRE: 10 13:58:37 -3838.645503* 0.0070 FIRE: 11 13:58:37 -3838.645586* 0.0076 FIRE: 12 13:58:37 -3838.645650* 0.0102 FIRE: 13 13:58:37 -3838.645705* 0.0117 FIRE: 14 13:58:37 -3838.645761* 0.0115 FIRE: 15 13:58:37 -3838.645823* 0.0093 FIRE: 16 13:58:37 -3838.645881* 0.0051 FIRE: 17 13:58:37 -3838.645909* 0.0036 FIRE: 18 13:58:37 -3838.645912* 0.0035 FIRE: 19 13:58:37 -3838.645917* 0.0033 FIRE: 20 13:58:37 -3838.645924* 0.0031 FIRE: 21 13:58:37 -3838.645932* 0.0028 FIRE: 22 13:58:37 -3838.645941* 0.0026 FIRE: 23 13:58:37 -3838.645950* 0.0023 FIRE: 24 13:58:37 -3838.645959* 0.0020 FIRE: 25 13:58:37 -3838.645967* 0.0019 FIRE: 26 13:58:37 -3838.645975* 0.0020 FIRE: 27 13:58:37 -3838.645982* 0.0019 FIRE: 28 13:58:37 -3838.645987* 0.0016 FIRE: 29 13:58:37 -3838.645992* 0.0012 FIRE: 30 13:58:37 -3838.645996* 0.0012 FIRE: 31 13:58:37 -3838.645998* 0.0013 FIRE: 32 13:58:37 -3838.646000* 0.0017 FIRE: 33 13:58:37 -3838.646000* 0.0016 FIRE: 34 13:58:37 -3838.646001* 0.0016 FIRE: 35 13:58:37 -3838.646002* 0.0015 FIRE: 36 13:58:37 -3838.646003* 0.0015 FIRE: 37 13:58:37 -3838.646005* 0.0014 FIRE: 38 13:58:37 -3838.646006* 0.0012 FIRE: 39 13:58:37 -3838.646007* 0.0011 FIRE: 40 13:58:37 -3838.646009* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481482 Iterations: 312 Function evaluations: 585 Current VFE: 1.4814823043302567 Energy of Supercell: -3844.577269739631 Unrelaxed Cell Volume: 9414.998804409524 Current Relaxed Cell Volume: 9414.214890111743 Current Relaxation Volume: 0.7839142977809388 Current Cell: [[ 2.11151758e+01 0.00000000e+00 0.00000000e+00] [ 1.36808484e-06 2.11151756e+01 0.00000000e+00] [ 1.07423664e-06 -1.04574339e-06 2.11151761e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:43 -3838.646045* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.481482 Iterations: 106 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:46 -3838.646045* 0.0009 FIRE: 1 13:58:46 -3838.646046* 0.0008 FIRE: 2 13:58:46 -3838.646046* 0.0007 FIRE: 3 13:58:46 -3838.646047* 0.0004 FIRE: 4 13:58:46 -3838.646048* 0.0003 FIRE: 5 13:58:46 -3838.646049* 0.0003 FIRE: 6 13:58:46 -3838.646049* 0.0003 FIRE: 7 13:58:46 -3838.646050* 0.0003 FIRE: 8 13:58:46 -3838.646050* 0.0004 FIRE: 9 13:58:46 -3838.646051* 0.0004 FIRE: 10 13:58:46 -3838.646051* 0.0003 FIRE: 11 13:58:46 -3838.646051* 0.0002 FIRE: 12 13:58:46 -3838.646051* 0.0001 FIRE: 13 13:58:46 -3838.646051* 0.0001 FIRE: 14 13:58:46 -3838.646051* 0.0001 FIRE: 15 13:58:46 -3838.646051* 0.0001 FIRE: 16 13:58:46 -3838.646051* 0.0001 FIRE: 17 13:58:46 -3838.646051* 0.0001 FIRE: 18 13:58:46 -3838.646051* 0.0001 FIRE: 19 13:58:46 -3838.646051* 0.0000 FIRE: 20 13:58:46 -3838.646051* 0.0000 Optimization terminated successfully. Current function value: 1.481476 Iterations: 204 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4814760344256683 Vacancy Formation Energy (unrelaxed): 1.4901807548153556 Unrelaxed Cell Volume: 9414.998804409524 Relaxed Cell Volume: 9414.214890111743 Relaxation Volume: 0.7839142977809388 Relaxed Cell Vector: [21.11517179853763, 1.398045920754961e-06, 21.11517010121753, 1.0994675093238427e-06, -1.0652572451308907e-06, 21.11517248276132] Unrelaxed Cell Vector: [21.11576190590858, 0.0, 21.11576190590858, 0.0, 0.0, 21.11576190590858] Relaxed Cell: [[ 2.11151718e+01 0.00000000e+00 0.00000000e+00] [ 1.39804592e-06 2.11151701e+01 0.00000000e+00] [ 1.09946751e-06 -1.06525725e-06 2.11151725e+01]] Unrelaxed Cell: [[21.11576191 0. 0. ] [ 0. 21.11576191 0. ] [ 0. 0. 21.11576191]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.4901807548062607, 1.4901807548126271, 1.4901807548153556] Formation Energy By Size: [1.4815326140962952, 1.4814814709743587, 1.4814760344256683] Relaxation Volume By Size: [0.7868686409487964, 0.7845973948433311, 0.7839142977809388] [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: [1.49018075 1.49018075] Fitting Results: (array([ 1.49018075e+00, -8.34939143e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.48153261 1.48148147] Fitting Results: (array([1.48142781, 0.00670729]), 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: [0.78686864 0.78459739] Fitting Results: (array([0.78221445, 0.29786834]), 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: [1.49018075 1.49018075] Fitting Results: (array([ 1.49018075e+00, -8.09463754e-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: [1.48148147 1.48147603] Fitting Results: (array([1.48146857, 0.00161304]), 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: [0.78459739 0.7839143 ] Fitting Results: (array([0.78297598, 0.20267715]), 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: [1.49018075 1.49018075 1.49018075] Fitting Results: (array([ 1.49018075e+00, -8.28449250e-10]), array([2.22802461e-27]), 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: [1.48153261 1.48148147 1.48147603] Fitting Results: (array([1.48144574, 0.00541184]), array([9.00187781e-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: [0.78686864 0.78459739 0.7839143 ] Fitting Results: (array([0.78254938, 0.27366142]), array([3.14315399e-08]), 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: [1.49018075 1.49018075 1.49018075] Fitting Results: (array([ 1.49018075e+00, -6.99632101e-10, -4.47207874e-10]), 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: [1.48153261 1.48148147 1.48147603] Fitting Results: (array([ 1.48150149, -0.02048104, 0.08989096]), 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: [0.78686864 0.78459739 0.7839143 ] Fitting Results: (array([ 0.78359125, -0.21017272, 1.67970216]), 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: [1.49018075 1.49018075 1.49018075] Fitting Results: (array([ 1.49018075e+00, -7.60458854e-10, -8.64455587e-10]), 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: [1.48153261 1.48148147 1.48147603] Fitting Results: (array([ 1.4814919 , -0.00825456, 0.17375978]), 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: [0.78686864 0.78459739 0.7839143 ] Fitting Results: (array([0.78341207, 0.01829114, 3.24687466]), 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: [1.49018075 1.49018075 1.49018075] Fitting Results: (array([ 1.49018075e+00, -7.80439405e-10, -2.30496355e-09]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.48153261 1.48148147 1.48147603] Fitting Results: (array([ 1.48148573, -0.00423838, 0.46330888]), 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: [0.78686864 0.78459739 0.7839143 ] Fitting Results: (array([0.78329662, 0.09333754, 8.65738835]), 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: [[1.4901807548193058, 1.4901807548191035], [1.490180754819217], [1.4901807548189403], [1.490180754818988], [1.4901807548190178]] Formation Energy Fits By Size: [[1.4814278126169163, 1.4814685666390062], [1.481445736684737], [1.4815014937297], [1.4814919043380217], [1.4814857262272532]] Relaxation Volume Fits By Size: [[0.7822144481097277, 0.7829759776402901], [0.7825493771855131], [0.7835912531550484], [0.7834120658118343], [0.7832966216531575]] [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" 1.4901807548191035 "source-unit" "eV" "source-std-uncert-value" 6.269904588407373e-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" 3.5192936509847637 "source-unit" "angstrom" } "host-b" { "source-value" 3.5192936509847637 "source-unit" "angstrom" } "host-c" { "source-value" 3.5192936509847637 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449742210348876 "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" 3.5192936509847637 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5192936509847637 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5192936509847637 "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" [ "Ni" ] } } { "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" 1.4814685666390062 "source-unit" "eV" "source-std-uncert-value" 3.3518726185605206e-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" 3.5192936509847637 "source-unit" "angstrom" } "host-b" { "source-value" 3.5192936509847637 "source-unit" "angstrom" } "host-c" { "source-value" 3.5192936509847637 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449742210348876 "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" 3.5192936509847637 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5192936509847637 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5192936509847637 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.7829759776402901 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005890635284953701 } "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" 3.5192936509847637 "source-unit" "angstrom" } "host-b" { "source-value" 3.5192936509847637 "source-unit" "angstrom" } "host-c" { "source-value" 3.5192936509847637 "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" [ "Ni" ] } } ]