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 Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 [3.501860469579697] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.00744188 0. 0. ] [ 0. 14.00744188 0. ] [ 0. 0. 14.00744188]] Unrelaxed Cell Vector: [14.007441878318788, 0.0, 14.007441878318788, 0.0, 0.0, 14.007441878318788] Unrelaxed Cell Energy: -476.96563019468164 Energy of Unrelaxed Cell With Vacancy: -476.96563019468164 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:24:51 -473.239336* 0.2181 FIRE: 1 15:24:52 -473.245245* 0.1811 FIRE: 2 15:24:52 -473.253160* 0.1143 FIRE: 3 15:24:53 -473.258253* 0.0363 FIRE: 4 15:24:53 -473.258624* 0.0480 FIRE: 5 15:24:54 -473.258858* 0.0449 FIRE: 6 15:24:54 -473.259275* 0.0389 FIRE: 7 15:24:54 -473.259787* 0.0312 FIRE: 8 15:24:55 -473.260288* 0.0240 FIRE: 9 15:24:55 -473.260682* 0.0158 FIRE: 10 15:24:56 -473.260905* 0.0089 FIRE: 11 15:24:56 -473.260963* 0.0154 FIRE: 12 15:24:57 -473.260968* 0.0153 FIRE: 13 15:24:57 -473.260978* 0.0149 FIRE: 14 15:24:58 -473.260992* 0.0144 FIRE: 15 15:24:58 -473.261011* 0.0137 FIRE: 16 15:25:00 -473.261032* 0.0129 FIRE: 17 15:25:01 -473.261055* 0.0120 FIRE: 18 15:25:03 -473.261079* 0.0109 FIRE: 19 15:25:05 -473.261107* 0.0096 FIRE: 20 15:25:06 -473.261136* 0.0081 FIRE: 21 15:25:06 -473.261167* 0.0063 FIRE: 22 15:25:08 -473.261197* 0.0046 FIRE: 23 15:25:09 -473.261225* 0.0052 FIRE: 24 15:25:09 -473.261251* 0.0056 FIRE: 25 15:25:10 -473.261276* 0.0057 FIRE: 26 15:25:10 -473.261300* 0.0054 FIRE: 27 15:25:10 -473.261325* 0.0045 FIRE: 28 15:25:11 -473.261345* 0.0027 FIRE: 29 15:25:12 -473.261354* 0.0014 FIRE: 30 15:25:12 -473.261354* 0.0014 FIRE: 31 15:25:15 -473.261355* 0.0013 FIRE: 32 15:25:16 -473.261355* 0.0013 FIRE: 33 15:25:19 -473.261356* 0.0012 FIRE: 34 15:25:21 -473.261357* 0.0011 FIRE: 35 15:25:24 -473.261358* 0.0011 FIRE: 36 15:25:26 -473.261359* 0.0010 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841086 Iterations: 347 Function evaluations: 620 Current VFE: 1.8410863987962216 Energy of Supercell: -476.96563019468164 Unrelaxed Cell Volume: 2748.3781508888114 Current Relaxed Cell Volume: 2747.993599133313 Current Relaxation Volume: 0.3845517554982507 Current Cell: [[ 1.40067885e+01 0.00000000e+00 0.00000000e+00] [-1.00941670e-07 1.40067887e+01 0.00000000e+00] [-3.44172445e-08 -9.10736640e-08 1.40067884e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:32:06 -473.261397* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841086 Iterations: 95 Function evaluations: 247 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:33:51 -473.261397* 0.0010 FIRE: 1 15:33:52 -473.261398* 0.0009 FIRE: 2 15:33:52 -473.261399* 0.0008 FIRE: 3 15:33:53 -473.261400* 0.0006 FIRE: 4 15:33:53 -473.261401* 0.0004 FIRE: 5 15:33:53 -473.261402* 0.0003 FIRE: 6 15:33:54 -473.261402* 0.0003 FIRE: 7 15:33:54 -473.261402* 0.0003 FIRE: 8 15:33:54 -473.261402* 0.0003 FIRE: 9 15:33:55 -473.261402* 0.0003 FIRE: 10 15:33:55 -473.261402* 0.0002 FIRE: 11 15:33:55 -473.261402* 0.0002 FIRE: 12 15:33:56 -473.261402* 0.0002 FIRE: 13 15:33:56 -473.261402* 0.0001 FIRE: 14 15:33:57 -473.261402* 0.0001 FIRE: 15 15:33:57 -473.261402* 0.0001 FIRE: 16 15:33:57 -473.261402* 0.0001 FIRE: 17 15:33:58 -473.261402* 0.0001 FIRE: 18 15:33:58 -473.261402* 0.0001 FIRE: 19 15:33:59 -473.261402* 0.0001 FIRE: 20 15:33:59 -473.261402* 0.0001 Optimization terminated successfully. Current function value: 1.841081 Iterations: 182 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8410807840683105 Vacancy Formation Energy (unrelaxed): 1.863146992946895 Unrelaxed Cell Volume: 2748.3781508888114 Relaxed Cell Volume: 2747.993599133313 Relaxation Volume: 0.3845517554982507 Relaxed Cell Vector: [14.00678878738077, -1.025207780820951e-07, 14.006788977081733, -3.487810128876259e-08, -9.087051098412865e-08, 14.006788589334231] Unrelaxed Cell Vector: [14.007441878318788, 0.0, 14.007441878318788, 0.0, 0.0, 14.007441878318788] Relaxed Cell: [[ 1.40067888e+01 0.00000000e+00 0.00000000e+00] [-1.02520778e-07 1.40067890e+01 0.00000000e+00] [-3.48781013e-08 -9.08705110e-08 1.40067886e+01]] Unrelaxed Cell: [[14.00744188 0. 0. ] [ 0. 14.00744188 0. ] [ 0. 0. 14.00744188]] Supercell Size: 5 Unrelaxed Cell: [[17.50930235 0. 0. ] [ 0. 17.50930235 0. ] [ 0. 0. 17.50930235]] Unrelaxed Cell Vector: [17.509302347898487, 0.0, 17.509302347898487, 0.0, 0.0, 17.509302347898487] Unrelaxed Cell Energy: -931.5734964740957 Energy of Unrelaxed Cell With Vacancy: -931.5734964740957 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:36:53 -927.847202* 0.2181 FIRE: 1 15:36:53 -927.853111* 0.1811 FIRE: 2 15:36:54 -927.861026* 0.1143 FIRE: 3 15:36:54 -927.866118* 0.0363 FIRE: 4 15:36:55 -927.866491* 0.0480 FIRE: 5 15:36:55 -927.866725* 0.0449 FIRE: 6 15:36:55 -927.867143* 0.0389 FIRE: 7 15:36:56 -927.867656* 0.0312 FIRE: 8 15:36:56 -927.868159* 0.0240 FIRE: 9 15:36:56 -927.868553* 0.0158 FIRE: 10 15:36:57 -927.868776* 0.0089 FIRE: 11 15:36:57 -927.868833* 0.0154 FIRE: 12 15:36:58 -927.868837* 0.0153 FIRE: 13 15:36:58 -927.868847* 0.0149 FIRE: 14 15:36:59 -927.868861* 0.0144 FIRE: 15 15:36:59 -927.868879* 0.0137 FIRE: 16 15:36:59 -927.868900* 0.0129 FIRE: 17 15:37:00 -927.868923* 0.0120 FIRE: 18 15:37:00 -927.868947* 0.0109 FIRE: 19 15:37:01 -927.868975* 0.0096 FIRE: 20 15:37:01 -927.869005* 0.0081 FIRE: 21 15:37:02 -927.869036* 0.0063 FIRE: 22 15:37:02 -927.869068* 0.0046 FIRE: 23 15:37:03 -927.869099* 0.0051 FIRE: 24 15:37:03 -927.869129* 0.0055 FIRE: 25 15:37:03 -927.869160* 0.0056 FIRE: 26 15:37:04 -927.869192* 0.0054 FIRE: 27 15:37:04 -927.869225* 0.0045 FIRE: 28 15:37:04 -927.869256* 0.0029 FIRE: 29 15:37:05 -927.869276* 0.0017 FIRE: 30 15:37:05 -927.869278* 0.0022 FIRE: 31 15:37:06 -927.869279* 0.0021 FIRE: 32 15:37:07 -927.869280* 0.0020 FIRE: 33 15:37:07 -927.869282* 0.0018 FIRE: 34 15:37:07 -927.869283* 0.0016 FIRE: 35 15:37:08 -927.869285* 0.0013 FIRE: 36 15:37:08 -927.869287* 0.0010 FIRE: 37 15:37:09 -927.869289* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841041 Iterations: 280 Function evaluations: 535 Current VFE: 1.8410412221808201 Energy of Supercell: -931.5734964740957 Unrelaxed Cell Volume: 5367.926075954719 Current Relaxed Cell Volume: 5367.54112351833 Current Relaxation Volume: 0.3849524363886303 Current Cell: [[ 1.75088844e+01 0.00000000e+00 0.00000000e+00] [ 5.14842943e-08 1.75088831e+01 0.00000000e+00] [-1.62854175e-07 3.75227816e-07 1.75088839e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:40:43 -927.869308* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841041 Iterations: 102 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:42:21 -927.869308* 0.0008 FIRE: 1 15:42:21 -927.869309* 0.0007 FIRE: 2 15:42:21 -927.869311* 0.0006 FIRE: 3 15:42:22 -927.869313* 0.0005 FIRE: 4 15:42:22 -927.869315* 0.0004 FIRE: 5 15:42:22 -927.869316* 0.0003 FIRE: 6 15:42:22 -927.869317* 0.0003 FIRE: 7 15:42:23 -927.869317* 0.0004 FIRE: 8 15:42:23 -927.869317* 0.0004 FIRE: 9 15:42:23 -927.869317* 0.0004 FIRE: 10 15:42:23 -927.869317* 0.0003 FIRE: 11 15:42:24 -927.869317* 0.0003 FIRE: 12 15:42:24 -927.869318* 0.0003 FIRE: 13 15:42:24 -927.869318* 0.0003 FIRE: 14 15:42:24 -927.869318* 0.0002 FIRE: 15 15:42:25 -927.869318* 0.0002 FIRE: 16 15:42:25 -927.869318* 0.0001 FIRE: 17 15:42:25 -927.869318* 0.0001 FIRE: 18 15:42:25 -927.869318* 0.0001 FIRE: 19 15:42:26 -927.869318* 0.0001 FIRE: 20 15:42:26 -927.869318* 0.0001 Optimization terminated successfully. Current function value: 1.841031 Iterations: 168 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.8410313613946983 Vacancy Formation Energy (unrelaxed): 1.8631469929487139 Unrelaxed Cell Volume: 5367.926075954719 Relaxed Cell Volume: 5367.54112351833 Relaxation Volume: 0.3849524363886303 Relaxed Cell Vector: [17.508884132520834, 5.1902076262180105e-08, 17.508884139083975, -1.6596123747349983e-07, 3.873518603435444e-07, 17.508884497146862] Unrelaxed Cell Vector: [17.509302347898487, 0.0, 17.509302347898487, 0.0, 0.0, 17.509302347898487] Relaxed Cell: [[ 1.75088841e+01 0.00000000e+00 0.00000000e+00] [ 5.19020763e-08 1.75088841e+01 0.00000000e+00] [-1.65961237e-07 3.87351860e-07 1.75088845e+01]] Unrelaxed Cell: [[17.50930235 0. 0. ] [ 0. 17.50930235 0. ] [ 0. 0. 17.50930235]] Supercell Size: 6 Unrelaxed Cell: [[21.01116282 0. 0. ] [ 0. 21.01116282 0. ] [ 0. 0. 21.01116282]] Unrelaxed Cell Vector: [21.011162817478183, 0.0, 21.011162817478183, 0.0, 0.0, 21.011162817478183] Unrelaxed Cell Energy: -1609.7590019069876 Energy of Unrelaxed Cell With Vacancy: -1609.7590019069876 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:44:20 -1606.032708* 0.2181 FIRE: 1 15:44:20 -1606.038616* 0.1811 FIRE: 2 15:44:20 -1606.046531* 0.1143 FIRE: 3 15:44:21 -1606.051624* 0.0363 FIRE: 4 15:44:21 -1606.051996* 0.0480 FIRE: 5 15:44:21 -1606.052230* 0.0449 FIRE: 6 15:44:22 -1606.052648* 0.0389 FIRE: 7 15:44:22 -1606.053161* 0.0312 FIRE: 8 15:44:22 -1606.053664* 0.0240 FIRE: 9 15:44:22 -1606.054058* 0.0158 FIRE: 10 15:44:23 -1606.054282* 0.0089 FIRE: 11 15:44:23 -1606.054338* 0.0154 FIRE: 12 15:44:23 -1606.054343* 0.0153 FIRE: 13 15:44:23 -1606.054353* 0.0149 FIRE: 14 15:44:24 -1606.054367* 0.0144 FIRE: 15 15:44:24 -1606.054385* 0.0137 FIRE: 16 15:44:24 -1606.054406* 0.0129 FIRE: 17 15:44:25 -1606.054429* 0.0120 FIRE: 18 15:44:25 -1606.054453* 0.0109 FIRE: 19 15:44:25 -1606.054481* 0.0096 FIRE: 20 15:44:25 -1606.054511* 0.0081 FIRE: 21 15:44:26 -1606.054542* 0.0063 FIRE: 22 15:44:26 -1606.054574* 0.0046 FIRE: 23 15:44:26 -1606.054604* 0.0051 FIRE: 24 15:44:26 -1606.054634* 0.0055 FIRE: 25 15:44:27 -1606.054664* 0.0056 FIRE: 26 15:44:27 -1606.054696* 0.0054 FIRE: 27 15:44:27 -1606.054729* 0.0045 FIRE: 28 15:44:28 -1606.054760* 0.0029 FIRE: 29 15:44:28 -1606.054782* 0.0016 FIRE: 30 15:44:28 -1606.054788* 0.0022 FIRE: 31 15:44:28 -1606.054789* 0.0021 FIRE: 32 15:44:29 -1606.054790* 0.0020 FIRE: 33 15:44:29 -1606.054792* 0.0018 FIRE: 34 15:44:29 -1606.054794* 0.0016 FIRE: 35 15:44:29 -1606.054796* 0.0013 FIRE: 36 15:44:30 -1606.054799* 0.0010 FIRE: 37 15:44:30 -1606.054801* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841043 Iterations: 237 Function evaluations: 461 Current VFE: 1.8410427476630957 Energy of Supercell: -1609.7590019069876 Unrelaxed Cell Volume: 9275.776259249744 Current Relaxed Cell Volume: 9275.391866130445 Current Relaxation Volume: 0.3843931192986929 Current Cell: [[ 2.10108729e+01 0.00000000e+00 0.00000000e+00] [-6.68268076e-08 2.10108724e+01 0.00000000e+00] [ 4.03818048e-07 -5.12293404e-07 2.10108725e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:46:36 -1606.054812* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841043 Iterations: 107 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:47:50 -1606.054812* 0.0008 FIRE: 1 15:47:50 -1606.054814* 0.0008 FIRE: 2 15:47:51 -1606.054816* 0.0007 FIRE: 3 15:47:51 -1606.054820* 0.0006 FIRE: 4 15:47:51 -1606.054823* 0.0005 FIRE: 5 15:47:51 -1606.054826* 0.0004 FIRE: 6 15:47:52 -1606.054828* 0.0004 FIRE: 7 15:47:52 -1606.054829* 0.0005 FIRE: 8 15:47:52 -1606.054830* 0.0006 FIRE: 9 15:47:53 -1606.054830* 0.0006 FIRE: 10 15:47:53 -1606.054831* 0.0004 FIRE: 11 15:47:53 -1606.054831* 0.0004 FIRE: 12 15:47:53 -1606.054831* 0.0004 FIRE: 13 15:47:54 -1606.054831* 0.0003 FIRE: 14 15:47:54 -1606.054831* 0.0003 FIRE: 15 15:47:54 -1606.054832* 0.0002 FIRE: 16 15:47:54 -1606.054832* 0.0002 FIRE: 17 15:47:55 -1606.054832* 0.0001 FIRE: 18 15:47:55 -1606.054832* 0.0001 FIRE: 19 15:47:55 -1606.054832* 0.0001 FIRE: 20 15:47:55 -1606.054832* 0.0001 Optimization terminated successfully. Current function value: 1.841023 Iterations: 165 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.841022681087452 Vacancy Formation Energy (unrelaxed): 1.8631469929480318 Unrelaxed Cell Volume: 9275.776259249744 Relaxed Cell Volume: 9275.391866130445 Relaxation Volume: 0.3843931192986929 Relaxed Cell Vector: [21.01087310277442, -6.732296215695671e-08, 21.010872500787325, 4.109087023280217e-07, -5.217203556011542e-07, 21.010872629875095] Unrelaxed Cell Vector: [21.011162817478183, 0.0, 21.011162817478183, 0.0, 0.0, 21.011162817478183] Relaxed Cell: [[ 2.10108731e+01 0.00000000e+00 0.00000000e+00] [-6.73229622e-08 2.10108725e+01 0.00000000e+00] [ 4.10908702e-07 -5.21720356e-07 2.10108726e+01]] Unrelaxed Cell: [[21.01116282 0. 0. ] [ 0. 21.01116282 0. ] [ 0. 0. 21.01116282]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.863146992946895, 1.8631469929487139, 1.8631469929480318] Formation Energy By Size: [1.8410807840683105, 1.8410313613946983, 1.841022681087452] Relaxation Volume By Size: [0.3845517554982507, 0.3849524363886303, 0.3843931192986929] [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: [1.86314699 1.86314699] Fitting Results: (array([ 1.86314699e+00, -2.38530516e-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: [1.84108078 1.84103136] Fitting Results: (array([1.84097951, 0.00648166]), 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: [0.38455176 0.38495244] Fitting Results: (array([ 0.38537282, -0.05254831]), 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: [1.86314699 1.86314699] Fitting Results: (array([1.86314699e+00, 2.02365940e-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: [1.84103136 1.84102268] Fitting Results: (array([1.84101076, 0.00257548]), 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: [0.38495244 0.38439312] Fitting Results: (array([0.38362483, 0.16595122]), 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: [1.86314699 1.86314699 1.86314699] Fitting Results: (array([ 1.86314699e+00, -1.26430851e-10]), array([6.74456077e-25]), 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: [1.84108078 1.84103136 1.84102268] Fitting Results: (array([1.84099325, 0.00548833]), array([5.29270938e-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: [0.38455176 0.38495244 0.38439312] Fitting Results: (array([0.38460403, 0.00301567]), array([1.65604899e-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: [1.86314699 1.86314699 1.86314699] Fitting Results: (array([ 1.86314699e+00, 2.11482026e-09, -7.78083644e-09]), 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: [1.84108078 1.84103136 1.84102268] Fitting Results: (array([ 1.84103601, -0.01436589, 0.06892686]), 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: [0.38455176 0.38495244 0.38439312] Fitting Results: (array([ 0.38221254, 1.11359674, -3.85554734]), 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: [1.86314699 1.86314699 1.86314699] Fitting Results: (array([ 1.86314699e+00, 1.05651362e-09, -1.50404050e-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: [1.84108078 1.84103136 1.84102268] Fitting Results: (array([ 1.84102865, -0.00499083, 0.13323604]), 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: [0.38455176 0.38495244 0.38439312] Fitting Results: (array([ 0.38262384, 0.58918637, -7.45279687]), 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: [1.86314699 1.86314699 1.86314699] Fitting Results: (array([ 1.86314699e+00, 7.08878297e-10, -4.01033734e-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: [1.84108078 1.84103136 1.84102268] Fitting Results: (array([ 1.84102392, -0.00191129, 0.35525737]), 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: [0.38455176 0.38495244 0.38439312] Fitting Results: (array([ 0.38288883, 0.41692669, -19.87195798]), 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: [[1.863146992950621, 1.8631469929470952], [1.8631469929490705], [1.8631469929442455], [1.863146992945076], [1.863146992945609]] Formation Energy Fits By Size: [[1.8409795080977924, 1.8410107575884878], [1.8409932519680134], [1.8410360055213661], [1.8410286525389943], [1.8410239152687786]] Relaxation Volume Fits By Size: [[0.3853728228965693, 0.38362482659273506], [0.3846040348679729], [0.38221253818831263], [0.3826238404439211], [0.3828888281490152]] [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" 1.8631469929470952 "source-unit" "eV" "source-std-uncert-value" 2.0066575643795862e-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" 3.501860469579697 "source-unit" "angstrom" } "host-b" { "source-value" 3.501860469579697 "source-unit" "angstrom" } "host-c" { "source-value" 3.501860469579697 "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" 1.8631469929482818 "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" 3.501860469579697 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.501860469579697 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.501860469579697 "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" 1.8410107575884878 "source-unit" "eV" "source-std-uncert-value" 3.225097785649211e-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" 3.501860469579697 "source-unit" "angstrom" } "host-b" { "source-value" 3.501860469579697 "source-unit" "angstrom" } "host-c" { "source-value" 3.501860469579697 "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" 1.8631469929482818 "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" 3.501860469579697 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.501860469579697 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.501860469579697 "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" 0.38362482659273506 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0014299021587363548 } "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" 3.501860469579697 "source-unit" "angstrom" } "host-b" { "source-value" 3.501860469579697 "source-unit" "angstrom" } "host-c" { "source-value" 3.501860469579697 "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" ] } } ]