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_Zope_Mishin_TiAl__MO_117656786760_004 [4.04999941587] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19999766 0. 0. ] [ 0. 16.19999766 0. ] [ 0. 0. 16.19999766]] Unrelaxed Cell Vector: [16.19999766348, 0.0, 16.19999766348, 0.0, 0.0, 16.19999766348] Unrelaxed Cell Energy: -860.16000732 Energy of Unrelaxed Cell With Vacancy: -860.16000732 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:44:11 -856.073754 0.0656 FIRE: 1 15:44:11 -856.074751 0.0630 FIRE: 2 15:44:11 -856.076575 0.0579 FIRE: 3 15:44:11 -856.078931 0.0505 FIRE: 4 15:44:11 -856.081458 0.0413 FIRE: 5 15:44:11 -856.083821 0.0319 FIRE: 6 15:44:11 -856.085777 0.0241 FIRE: 7 15:44:11 -856.087226 0.0158 FIRE: 8 15:44:11 -856.088274 0.0176 FIRE: 9 15:44:11 -856.088885 0.0164 FIRE: 10 15:44:11 -856.089055 0.0144 FIRE: 11 15:44:11 -856.089100 0.0140 FIRE: 12 15:44:11 -856.089188 0.0133 FIRE: 13 15:44:11 -856.089310 0.0123 FIRE: 14 15:44:11 -856.089457 0.0110 FIRE: 15 15:44:11 -856.089616 0.0095 FIRE: 16 15:44:11 -856.089777 0.0077 FIRE: 17 15:44:11 -856.089925 0.0060 FIRE: 18 15:44:11 -856.090065 0.0045 FIRE: 19 15:44:11 -856.090176 0.0037 FIRE: 20 15:44:11 -856.090243 0.0038 FIRE: 21 15:44:11 -856.090258 0.0036 FIRE: 22 15:44:11 -856.090260 0.0035 FIRE: 23 15:44:11 -856.090263 0.0035 FIRE: 24 15:44:11 -856.090268 0.0034 FIRE: 25 15:44:11 -856.090273 0.0032 FIRE: 26 15:44:11 -856.090280 0.0030 FIRE: 27 15:44:11 -856.090287 0.0028 FIRE: 28 15:44:11 -856.090295 0.0026 FIRE: 29 15:44:11 -856.090303 0.0023 FIRE: 30 15:44:11 -856.090312 0.0019 FIRE: 31 15:44:11 -856.090321 0.0015 FIRE: 32 15:44:11 -856.090328 0.0011 FIRE: 33 15:44:11 -856.090335 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706949 Iterations: 255 Function evaluations: 512 Current VFE: 0.706948607719 Energy of Supercell: -860.16000732 Unrelaxed Cell Volume: 4251.52616041 Current Relaxed Cell Volume: 4244.67944158 Current Relaxation Volume: 6.84671883167 Current Cell: [[1.61912971e+01 0.00000000e+00 0.00000000e+00] [4.00603304e-05 1.61912970e+01 0.00000000e+00] [5.94606368e-05 5.76115222e-05 1.61912962e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:44:18 -856.093059 0.0019 FIRE: 1 15:44:18 -856.093060 0.0019 FIRE: 2 15:44:18 -856.093062 0.0017 FIRE: 3 15:44:18 -856.093065 0.0015 FIRE: 4 15:44:18 -856.093068 0.0013 FIRE: 5 15:44:18 -856.093072 0.0010 FIRE: 6 15:44:18 -856.093076 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 363 Function evaluations: 646 Current VFE: 0.706931767963 Energy of Supercell: -860.16000732 Unrelaxed Cell Volume: 4251.52616041 Current Relaxed Cell Volume: 4244.67109415 Current Relaxation Volume: 6.85506626564 Current Cell: [[ 1.61912859e+01 0.00000000e+00 0.00000000e+00] [-5.25682942e-07 1.61912867e+01 0.00000000e+00] [ 2.54710985e-07 -1.58644197e-07 1.61912858e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:44:26 -856.093076 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 129 Function evaluations: 314 Step Time Energy fmax FIRE: 0 15:44:31 -856.093076 0.0007 FIRE: 1 15:44:31 -856.093076 0.0007 FIRE: 2 15:44:31 -856.093077 0.0007 FIRE: 3 15:44:31 -856.093078 0.0006 FIRE: 4 15:44:31 -856.093079 0.0006 FIRE: 5 15:44:31 -856.093081 0.0005 FIRE: 6 15:44:31 -856.093082 0.0004 FIRE: 7 15:44:31 -856.093084 0.0004 FIRE: 8 15:44:31 -856.093085 0.0003 FIRE: 9 15:44:31 -856.093087 0.0002 FIRE: 10 15:44:31 -856.093088 0.0001 FIRE: 11 15:44:31 -856.093089 0.0001 FIRE: 12 15:44:31 -856.093089 0.0001 FIRE: 13 15:44:31 -856.093089 0.0001 FIRE: 14 15:44:31 -856.093089 0.0001 FIRE: 15 15:44:31 -856.093089 0.0001 FIRE: 16 15:44:31 -856.093089 0.0001 FIRE: 17 15:44:31 -856.093089 0.0001 FIRE: 18 15:44:31 -856.093089 0.0001 FIRE: 19 15:44:31 -856.093089 0.0001 Optimization terminated successfully. Current function value: 0.706919 Iterations: 199 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.706918537626 Vacancy Formation Energy (unrelaxed): 0.726253068708 Unrelaxed Cell Volume: 4251.52616041 Relaxed Cell Volume: 4244.67109415 Relaxation Volume: 6.85506626564 Relaxed Cell Vector: [16.191279789540733, -5.234152868821032e-07, 16.191279165372308, 2.563391896485154e-07, -1.6012249383995326e-07, 16.191279633037134] Unrelaxed Cell Vector: [16.19999766348, 0.0, 16.19999766348, 0.0, 0.0, 16.19999766348] Relaxed Cell: [[ 1.61912798e+01 0.00000000e+00 0.00000000e+00] [-5.23415287e-07 1.61912792e+01 0.00000000e+00] [ 2.56339190e-07 -1.60122494e-07 1.61912796e+01]] Unrelaxed Cell: [[16.19999766 0. 0. ] [ 0. 16.19999766 0. ] [ 0. 0. 16.19999766]] Supercell Size: 5 Unrelaxed Cell: [[20.24999708 0. 0. ] [ 0. 20.24999708 0. ] [ 0. 0. 20.24999708]] Unrelaxed Cell Vector: [20.249997079350003, 0.0, 20.249997079350003, 0.0, 0.0, 20.249997079350003] Unrelaxed Cell Energy: -1680.0000143 Energy of Unrelaxed Cell With Vacancy: -1680.0000143 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:44:36 -1675.913761 0.0656 FIRE: 1 15:44:36 -1675.914759 0.0630 FIRE: 2 15:44:36 -1675.916586 0.0579 FIRE: 3 15:44:36 -1675.918947 0.0505 FIRE: 4 15:44:36 -1675.921486 0.0414 FIRE: 5 15:44:36 -1675.923870 0.0320 FIRE: 6 15:44:36 -1675.925860 0.0243 FIRE: 7 15:44:36 -1675.927359 0.0161 FIRE: 8 15:44:36 -1675.928484 0.0178 FIRE: 9 15:44:36 -1675.929203 0.0167 FIRE: 10 15:44:36 -1675.929511 0.0142 FIRE: 11 15:44:36 -1675.929560 0.0138 FIRE: 12 15:44:36 -1675.929653 0.0131 FIRE: 13 15:44:36 -1675.929784 0.0121 FIRE: 14 15:44:36 -1675.929942 0.0108 FIRE: 15 15:44:36 -1675.930115 0.0092 FIRE: 16 15:44:36 -1675.930290 0.0075 FIRE: 17 15:44:36 -1675.930456 0.0055 FIRE: 18 15:44:36 -1675.930617 0.0038 FIRE: 19 15:44:36 -1675.930755 0.0038 FIRE: 20 15:44:36 -1675.930855 0.0041 FIRE: 21 15:44:36 -1675.930912 0.0039 FIRE: 22 15:44:36 -1675.930932 0.0055 FIRE: 23 15:44:36 -1675.930936 0.0054 FIRE: 24 15:44:36 -1675.930944 0.0053 FIRE: 25 15:44:36 -1675.930955 0.0050 FIRE: 26 15:44:36 -1675.930969 0.0047 FIRE: 27 15:44:36 -1675.930985 0.0044 FIRE: 28 15:44:36 -1675.931003 0.0039 FIRE: 29 15:44:36 -1675.931021 0.0035 FIRE: 30 15:44:36 -1675.931041 0.0029 FIRE: 31 15:44:36 -1675.931061 0.0024 FIRE: 32 15:44:36 -1675.931081 0.0020 FIRE: 33 15:44:36 -1675.931099 0.0014 FIRE: 34 15:44:36 -1675.931114 0.0015 FIRE: 35 15:44:36 -1675.931127 0.0019 FIRE: 36 15:44:36 -1675.931139 0.0021 FIRE: 37 15:44:36 -1675.931151 0.0020 FIRE: 38 15:44:36 -1675.931166 0.0016 FIRE: 39 15:44:36 -1675.931181 0.0014 FIRE: 40 15:44:37 -1675.931191 0.0012 FIRE: 41 15:44:37 -1675.931193 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707425 Iterations: 247 Function evaluations: 498 Current VFE: 0.707425190538 Energy of Supercell: -1680.0000143 Unrelaxed Cell Volume: 8303.76203205 Current Relaxed Cell Volume: 8296.90922258 Current Relaxation Volume: 6.85280947466 Current Cell: [[2.02444248e+01 0.00000000e+00 0.00000000e+00] [1.00061045e-04 2.02444251e+01 0.00000000e+00] [3.54246236e-05 3.36306517e-05 2.02444251e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:44:48 -1675.932589 0.0011 FIRE: 1 15:44:48 -1675.932590 0.0010 FIRE: 2 15:44:48 -1675.932591 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707423 Iterations: 218 Function evaluations: 443 Current VFE: 0.707423236563 Energy of Supercell: -1680.0000143 Unrelaxed Cell Volume: 8303.76203205 Current Relaxed Cell Volume: 8296.90780175 Current Relaxation Volume: 6.85423030759 Current Cell: [[ 2.02444239e+01 0.00000000e+00 0.00000000e+00] [ 5.83691542e-07 2.02444243e+01 0.00000000e+00] [ 4.38979215e-06 -5.52356441e-07 2.02444233e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:44:58 -1675.932591 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707423 Iterations: 112 Function evaluations: 275 Step Time Energy fmax FIRE: 0 15:45:03 -1675.932591 0.0008 FIRE: 1 15:45:03 -1675.932591 0.0008 FIRE: 2 15:45:03 -1675.932592 0.0007 FIRE: 3 15:45:03 -1675.932593 0.0005 FIRE: 4 15:45:03 -1675.932594 0.0004 FIRE: 5 15:45:03 -1675.932595 0.0002 FIRE: 6 15:45:03 -1675.932595 0.0002 FIRE: 7 15:45:03 -1675.932595 0.0003 FIRE: 8 15:45:03 -1675.932595 0.0003 FIRE: 9 15:45:03 -1675.932595 0.0003 FIRE: 10 15:45:03 -1675.932595 0.0003 FIRE: 11 15:45:03 -1675.932595 0.0003 FIRE: 12 15:45:03 -1675.932595 0.0003 FIRE: 13 15:45:03 -1675.932595 0.0002 FIRE: 14 15:45:03 -1675.932595 0.0002 FIRE: 15 15:45:03 -1675.932596 0.0002 FIRE: 16 15:45:03 -1675.932596 0.0001 FIRE: 17 15:45:03 -1675.932596 0.0001 FIRE: 18 15:45:03 -1675.932596 0.0001 FIRE: 19 15:45:03 -1675.932596 0.0001 Optimization terminated successfully. Current function value: 0.707418 Iterations: 200 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.707418405353 Vacancy Formation Energy (unrelaxed): 0.726253068701 Unrelaxed Cell Volume: 8303.76203205 Relaxed Cell Volume: 8296.90780175 Relaxation Volume: 6.85423030759 Relaxed Cell Vector: [20.244420379378433, 5.868735044819217e-07, 20.24441948099595, 4.518654022272024e-06, -5.58242352150556e-07, 20.244421303195047] Unrelaxed Cell Vector: [20.249997079350003, 0.0, 20.249997079350003, 0.0, 0.0, 20.249997079350003] Relaxed Cell: [[ 2.02444204e+01 0.00000000e+00 0.00000000e+00] [ 5.86873504e-07 2.02444195e+01 0.00000000e+00] [ 4.51865402e-06 -5.58242352e-07 2.02444213e+01]] Unrelaxed Cell: [[20.24999708 0. 0. ] [ 0. 20.24999708 0. ] [ 0. 0. 20.24999708]] Supercell Size: 6 Unrelaxed Cell: [[24.2999965 0. 0. ] [ 0. 24.2999965 0. ] [ 0. 0. 24.2999965]] Unrelaxed Cell Vector: [24.29999649522, 0.0, 24.29999649522, 0.0, 0.0, 24.29999649522] Unrelaxed Cell Energy: -2903.0400247 Energy of Unrelaxed Cell With Vacancy: -2903.0400247 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:45:12 -2898.953772 0.0656 FIRE: 1 15:45:12 -2898.954769 0.0630 FIRE: 2 15:45:12 -2898.956597 0.0579 FIRE: 3 15:45:12 -2898.958958 0.0505 FIRE: 4 15:45:12 -2898.961498 0.0414 FIRE: 5 15:45:12 -2898.963883 0.0320 FIRE: 6 15:45:12 -2898.965876 0.0243 FIRE: 7 15:45:12 -2898.967381 0.0161 FIRE: 8 15:45:12 -2898.968514 0.0178 FIRE: 9 15:45:12 -2898.969249 0.0167 FIRE: 10 15:45:12 -2898.969587 0.0142 FIRE: 11 15:45:13 -2898.969637 0.0138 FIRE: 12 15:45:13 -2898.969734 0.0131 FIRE: 13 15:45:13 -2898.969868 0.0121 FIRE: 14 15:45:13 -2898.970032 0.0108 FIRE: 15 15:45:13 -2898.970211 0.0092 FIRE: 16 15:45:13 -2898.970395 0.0074 FIRE: 17 15:45:13 -2898.970569 0.0055 FIRE: 18 15:45:13 -2898.970741 0.0037 FIRE: 19 15:45:13 -2898.970893 0.0039 FIRE: 20 15:45:13 -2898.971011 0.0041 FIRE: 21 15:45:13 -2898.971089 0.0040 FIRE: 22 15:45:13 -2898.971135 0.0056 FIRE: 23 15:45:13 -2898.971169 0.0065 FIRE: 24 15:45:13 -2898.971211 0.0069 FIRE: 25 15:45:13 -2898.971273 0.0071 FIRE: 26 15:45:13 -2898.971351 0.0062 FIRE: 27 15:45:13 -2898.971423 0.0041 FIRE: 28 15:45:13 -2898.971458 0.0033 FIRE: 29 15:45:13 -2898.971464 0.0031 FIRE: 30 15:45:13 -2898.971476 0.0029 FIRE: 31 15:45:13 -2898.971491 0.0025 FIRE: 32 15:45:13 -2898.971508 0.0021 FIRE: 33 15:45:13 -2898.971523 0.0016 FIRE: 34 15:45:13 -2898.971536 0.0010 FIRE: 35 15:45:13 -2898.971545 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707673 Iterations: 319 Function evaluations: 605 Current VFE: 0.707673350153 Energy of Supercell: -2903.0400247 Unrelaxed Cell Volume: 14348.9007914 Current Relaxed Cell Volume: 14342.050957 Current Relaxation Volume: 6.84983442636 Current Cell: [[2.42961269e+01 0.00000000e+00 0.00000000e+00] [3.03525239e-05 2.42961299e+01 0.00000000e+00] [4.53841093e-05 4.45762560e-05 2.42961306e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:45:32 -2898.972351 0.0013 FIRE: 1 15:45:32 -2898.972352 0.0012 FIRE: 2 15:45:32 -2898.972354 0.0011 FIRE: 3 15:45:32 -2898.972357 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 223 Function evaluations: 453 Current VFE: 0.70766791683 Energy of Supercell: -2903.0400247 Unrelaxed Cell Volume: 14348.9007914 Current Relaxed Cell Volume: 14342.0496315 Current Relaxation Volume: 6.85115993154 Current Cell: [[ 2.42961274e+01 0.00000000e+00 0.00000000e+00] [ 4.56496756e-06 2.42961286e+01 0.00000000e+00] [-4.57005990e-06 -9.22309677e-08 2.42961291e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:45:45 -2898.972357 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 105 Function evaluations: 265 Step Time Energy fmax FIRE: 0 15:45:52 -2898.972357 0.0009 FIRE: 1 15:45:52 -2898.972357 0.0008 FIRE: 2 15:45:53 -2898.972359 0.0007 FIRE: 3 15:45:53 -2898.972360 0.0006 FIRE: 4 15:45:53 -2898.972363 0.0005 FIRE: 5 15:45:53 -2898.972365 0.0005 FIRE: 6 15:45:53 -2898.972367 0.0005 FIRE: 7 15:45:53 -2898.972369 0.0004 FIRE: 8 15:45:53 -2898.972371 0.0003 FIRE: 9 15:45:53 -2898.972372 0.0004 FIRE: 10 15:45:53 -2898.972374 0.0004 FIRE: 11 15:45:53 -2898.972374 0.0004 FIRE: 12 15:45:53 -2898.972374 0.0004 FIRE: 13 15:45:53 -2898.972374 0.0004 FIRE: 14 15:45:53 -2898.972374 0.0003 FIRE: 15 15:45:53 -2898.972374 0.0003 FIRE: 16 15:45:53 -2898.972374 0.0003 FIRE: 17 15:45:53 -2898.972374 0.0002 FIRE: 18 15:45:53 -2898.972374 0.0002 FIRE: 19 15:45:53 -2898.972374 0.0002 Optimization terminated successfully. Current function value: 0.707650 Iterations: 180 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.707650144088 Vacancy Formation Energy (unrelaxed): 0.726253068706 Unrelaxed Cell Volume: 14348.9007914 Relaxed Cell Volume: 14342.0496315 Relaxation Volume: 6.85115993154 Relaxed Cell Vector: [24.29612340881416, 4.596510357270694e-06, 24.296123536858545, -4.487307738191337e-06, -9.544668646624972e-08, 24.2961242138052] Unrelaxed Cell Vector: [24.29999649522, 0.0, 24.29999649522, 0.0, 0.0, 24.29999649522] Relaxed Cell: [[ 2.42961234e+01 0.00000000e+00 0.00000000e+00] [ 4.59651036e-06 2.42961235e+01 0.00000000e+00] [-4.48730774e-06 -9.54466865e-08 2.42961242e+01]] Unrelaxed Cell: [[24.2999965 0. 0. ] [ 0. 24.2999965 0. ] [ 0. 0. 24.2999965]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7262530687075923, 0.7262530687012259, 0.7262530687057733] Formation Energy By Size: [0.7069185376263931, 0.7074184053533372, 0.7076501440883476] Relaxation Volume By Size: [6.855066265643472, 6.8542303075901145, 6.851159931544316] [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: [0.72625307 0.72625307] Fitting Results: (array([7.26253069e-01, 8.34959723e-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: [0.70691854 0.70741841] Fitting Results: (array([ 0.70794286, -0.06555642]), 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: [6.85506627 6.85423031] Fitting Results: (array([6.85335324, 0.10963384]), 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: [0.72625307 0.72625307] Fitting Results: (array([ 7.26253069e-01, -1.34929260e-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: [0.70741841 0.70765014] Fitting Results: (array([ 0.70796847, -0.06875765]), 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: [6.85423031 6.85115993] Fitting Results: (array([6.84694238, 0.91099069]), 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: [0.72625307 0.72625307 0.72625307] Fitting Results: (array([7.26253069e-01, 2.79519860e-10]), array([1.65485938e-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: [0.70691854 0.70741841 0.70765014] Fitting Results: (array([ 0.70795412, -0.06637049]), array([3.55470948e-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: [6.85506627 6.85423031 6.85115993] Fitting Results: (array([6.85053367, 0.31341724]), array([2.22753247e-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: [0.72625307 0.72625307 0.72625307] Fitting Results: (array([ 7.26253069e-01, -1.08223013e-08, 3.85416229e-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: [0.70691854 0.70741841 0.70765014] Fitting Results: (array([ 0.70798916, -0.08264154, 0.05648739]), 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: [6.85506627 6.85423031 6.85115993] Fitting Results: (array([ 6.84176275, 4.38652312, -14.14039275]), 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: [0.72625307 0.72625307 0.72625307] Fitting Results: (array([ 7.26253069e-01, -5.58008140e-09, 7.45011956e-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: [0.70691854 0.70741841 0.70765014] Fitting Results: (array([ 0.70798313, -0.07495844, 0.10919047]), 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: [6.85506627 6.85423031 6.85115993] Fitting Results: (array([ 6.84327122, 2.46322456, -27.33346667]), 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: [0.72625307 0.72625307 0.72625307] Fitting Results: (array([ 7.26253069e-01, -3.85810348e-09, 1.98648193e-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: [0.70691854 0.70741841 0.70765014] Fitting Results: (array([ 0.70797925, -0.07243467, 0.29114285]), 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: [6.85506627 6.85423031 6.85115993] Fitting Results: (array([ 6.84424307, 1.83145448, -72.88129684]), 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([0.7262530686945458, 0.7262530687120201]) list([0.7262530687022312]) list([0.7262530687261378]) list([0.7262530687220266]) list([0.726253068719377])] Formation Energy Fits By Size: [list([0.707942856738983, 0.7079684665265489]) list([0.7079541202056463]) list([0.7079891578780918]) list([0.7079831319137531]) list([0.7079792495949971])] Relaxation Volume Fits By Size: [list([6.853353236845603, 6.846942382030859]) list([6.8505336722825465]) list([6.8417627509884795]) list([6.843271220451431]) list([6.844243074740435])] [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" 0.7262530687120201 "source-unit" "eV" "source-std-uncert-value" 1.7772741557570194e-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" 4.04999941587 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999941587 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999941587 "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" 3.360000028592642 "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" 4.04999941587 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04999941587 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04999941587 "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" 0.7079684665265489 "source-unit" "eV" "source-std-uncert-value" 2.7276406859130213e-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" 4.04999941587 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999941587 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999941587 "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" 3.360000028592642 "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" 4.04999941587 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04999941587 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04999941587 "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" 6.846942382030859 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009741368106917168 } "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" 4.04999941587 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999941587 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999941587 "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" ] } } ]