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: Cu fcc EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Cu__MO_145873824897_000 [3.615000009536743] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46000004 0. 0. ] [ 0. 14.46000004 0. ] [ 0. 0. 14.46000004]] Unrelaxed Cell Vector: [14.460000038146973, 0.0, 14.460000038146973, 0.0, 0.0, 14.460000038146973] Unrelaxed Cell Energy: -906.2400005870207 Energy of Unrelaxed Cell With Vacancy: -906.2400005870207 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:03 -901.338633* 0.1569 FIRE: 1 18:33:03 -901.341755* 0.1466 FIRE: 2 18:33:03 -901.347223* 0.1266 FIRE: 3 18:33:03 -901.353719* 0.0987 FIRE: 4 18:33:03 -901.359781* 0.0649 FIRE: 5 18:33:03 -901.364250* 0.0315 FIRE: 6 18:33:03 -901.366660* 0.0303 FIRE: 7 18:33:03 -901.367373* 0.0334 FIRE: 8 18:33:03 -901.367475* 0.0325 FIRE: 9 18:33:03 -901.367671* 0.0307 FIRE: 10 18:33:03 -901.367945* 0.0281 FIRE: 11 18:33:03 -901.368275* 0.0247 FIRE: 12 18:33:03 -901.368636* 0.0207 FIRE: 13 18:33:03 -901.369001* 0.0160 FIRE: 14 18:33:03 -901.369345* 0.0126 FIRE: 15 18:33:03 -901.369676* 0.0098 FIRE: 16 18:33:03 -901.369961* 0.0095 FIRE: 17 18:33:03 -901.370173* 0.0088 FIRE: 18 18:33:03 -901.370308* 0.0137 FIRE: 19 18:33:03 -901.370389* 0.0180 FIRE: 20 18:33:03 -901.370457* 0.0201 FIRE: 21 18:33:03 -901.370543* 0.0193 FIRE: 22 18:33:03 -901.370641* 0.0154 FIRE: 23 18:33:03 -901.370708* 0.0085 FIRE: 24 18:33:03 -901.370719* 0.0083 FIRE: 25 18:33:03 -901.370740* 0.0078 FIRE: 26 18:33:03 -901.370769* 0.0071 FIRE: 27 18:33:03 -901.370803* 0.0063 FIRE: 28 18:33:03 -901.370838* 0.0052 FIRE: 29 18:33:03 -901.370872* 0.0040 FIRE: 30 18:33:03 -901.370901* 0.0028 FIRE: 31 18:33:03 -901.370924* 0.0020 FIRE: 32 18:33:03 -901.370938* 0.0012 FIRE: 33 18:33:03 -901.370939* 0.0022 FIRE: 34 18:33:03 -901.370939* 0.0022 FIRE: 35 18:33:03 -901.370940* 0.0021 FIRE: 36 18:33:03 -901.370940* 0.0021 FIRE: 37 18:33:03 -901.370941* 0.0020 FIRE: 38 18:33:03 -901.370942* 0.0019 FIRE: 39 18:33:03 -901.370943* 0.0018 FIRE: 40 18:33:03 -901.370944* 0.0017 FIRE: 41 18:33:03 -901.370946* 0.0015 FIRE: 42 18:33:03 -901.370947* 0.0013 FIRE: 43 18:33:03 -901.370948* 0.0011 FIRE: 44 18:33:03 -901.370950* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.327777 Iterations: 374 Function evaluations: 667 Current VFE: 1.3277766201823624 Energy of Supercell: -906.2400005870207 Unrelaxed Cell Volume: 3023.4645599286337 Current Relaxed Cell Volume: 3020.4711874227064 Current Relaxation Volume: 2.9933725059272547 Current Cell: [[1.44552250e+01 0.00000000e+00 0.00000000e+00] [2.07559242e-05 1.44552278e+01 0.00000000e+00] [1.71247692e-05 3.86085247e-06 1.44552265e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:09 -901.372224* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.327777 Iterations: 186 Function evaluations: 390 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:14 -901.372224* 0.0008 FIRE: 1 18:33:14 -901.372224* 0.0008 FIRE: 2 18:33:14 -901.372225* 0.0006 FIRE: 3 18:33:14 -901.372225* 0.0004 FIRE: 4 18:33:14 -901.372226* 0.0004 FIRE: 5 18:33:14 -901.372226* 0.0003 FIRE: 6 18:33:14 -901.372226* 0.0003 FIRE: 7 18:33:14 -901.372226* 0.0005 FIRE: 8 18:33:14 -901.372227* 0.0005 FIRE: 9 18:33:14 -901.372227* 0.0004 FIRE: 10 18:33:14 -901.372227* 0.0004 FIRE: 11 18:33:14 -901.372227* 0.0004 FIRE: 12 18:33:14 -901.372227* 0.0004 FIRE: 13 18:33:14 -901.372227* 0.0003 FIRE: 14 18:33:14 -901.372227* 0.0003 FIRE: 15 18:33:14 -901.372227* 0.0002 FIRE: 16 18:33:14 -901.372227* 0.0001 FIRE: 17 18:33:14 -901.372227* 0.0001 FIRE: 18 18:33:14 -901.372227* 0.0000 FIRE: 19 18:33:14 -901.372227* 0.0001 FIRE: 20 18:33:14 -901.372227* 0.0001 Optimization terminated successfully. Current function value: 1.327774 Iterations: 222 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.3277738036666733 Vacancy Formation Energy (unrelaxed): 1.3613679011509703 Unrelaxed Cell Volume: 3023.4645599286337 Relaxed Cell Volume: 3020.4711874227064 Relaxation Volume: 2.9933725059272547 Relaxed Cell Vector: [14.455224636228625, 6.740600588469946e-07, 14.455224017633872, 1.435025652824893e-06, 8.289185773854883e-06, 14.455225907431092] Unrelaxed Cell Vector: [14.460000038146973, 0.0, 14.460000038146973, 0.0, 0.0, 14.460000038146973] Relaxed Cell: [[1.44552246e+01 0.00000000e+00 0.00000000e+00] [6.74060059e-07 1.44552240e+01 0.00000000e+00] [1.43502565e-06 8.28918577e-06 1.44552259e+01]] Unrelaxed Cell: [[14.46000004 0. 0. ] [ 0. 14.46000004 0. ] [ 0. 0. 14.46000004]] Supercell Size: 5 Unrelaxed Cell: [[18.07500005 0. 0. ] [ 0. 18.07500005 0. ] [ 0. 0. 18.07500005]] Unrelaxed Cell Vector: [18.075000047683716, 0.0, 18.075000047683716, 0.0, 0.0, 18.075000047683716] Unrelaxed Cell Energy: -1770.0000011470993 Energy of Unrelaxed Cell With Vacancy: -1770.0000011470993 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:21 -1765.098633* 0.1569 FIRE: 1 18:33:21 -1765.101755* 0.1466 FIRE: 2 18:33:21 -1765.107223* 0.1266 FIRE: 3 18:33:21 -1765.113719* 0.0987 FIRE: 4 18:33:21 -1765.119782* 0.0649 FIRE: 5 18:33:21 -1765.124252* 0.0315 FIRE: 6 18:33:21 -1765.126665* 0.0303 FIRE: 7 18:33:21 -1765.127381* 0.0334 FIRE: 8 18:33:21 -1765.127484* 0.0325 FIRE: 9 18:33:21 -1765.127681* 0.0307 FIRE: 10 18:33:21 -1765.127956* 0.0281 FIRE: 11 18:33:21 -1765.128287* 0.0247 FIRE: 12 18:33:21 -1765.128650* 0.0207 FIRE: 13 18:33:21 -1765.129018* 0.0160 FIRE: 14 18:33:21 -1765.129366* 0.0127 FIRE: 15 18:33:21 -1765.129702* 0.0099 FIRE: 16 18:33:21 -1765.129997* 0.0095 FIRE: 17 18:33:21 -1765.130225* 0.0089 FIRE: 18 18:33:21 -1765.130385* 0.0137 FIRE: 19 18:33:21 -1765.130507* 0.0181 FIRE: 20 18:33:21 -1765.130636* 0.0203 FIRE: 21 18:33:21 -1765.130807* 0.0196 FIRE: 22 18:33:21 -1765.131015* 0.0158 FIRE: 23 18:33:21 -1765.131204* 0.0089 FIRE: 24 18:33:21 -1765.131288* 0.0047 FIRE: 25 18:33:21 -1765.131297* 0.0046 FIRE: 26 18:33:21 -1765.131314* 0.0042 FIRE: 27 18:33:21 -1765.131336* 0.0038 FIRE: 28 18:33:21 -1765.131361* 0.0032 FIRE: 29 18:33:21 -1765.131386* 0.0027 FIRE: 30 18:33:21 -1765.131408* 0.0022 FIRE: 31 18:33:21 -1765.131425* 0.0016 FIRE: 32 18:33:21 -1765.131439* 0.0014 FIRE: 33 18:33:21 -1765.131447* 0.0018 FIRE: 34 18:33:21 -1765.131451* 0.0020 FIRE: 35 18:33:21 -1765.131451* 0.0019 FIRE: 36 18:33:21 -1765.131452* 0.0019 FIRE: 37 18:33:21 -1765.131453* 0.0018 FIRE: 38 18:33:21 -1765.131455* 0.0016 FIRE: 39 18:33:21 -1765.131456* 0.0014 FIRE: 40 18:33:21 -1765.131458* 0.0012 FIRE: 41 18:33:21 -1765.131460* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.327887 Iterations: 248 Function evaluations: 495 Current VFE: 1.3278872351252176 Energy of Supercell: -1770.0000011470993 Unrelaxed Cell Volume: 5905.204218610617 Current Relaxed Cell Volume: 5902.210914053027 Current Relaxation Volume: 2.9933045575899087 Current Cell: [[1.80719451e+01 0.00000000e+00 0.00000000e+00] [2.42672485e-05 1.80719464e+01 0.00000000e+00] [4.68514988e-05 3.58724967e-05 1.80719451e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:27 -1765.132114* 0.0010 FIRE: 1 18:33:27 -1765.132115* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.327886 Iterations: 256 Function evaluations: 495 Current VFE: 1.3278864742896985 Energy of Supercell: -1770.0000011470993 Unrelaxed Cell Volume: 5905.204218610617 Current Relaxed Cell Volume: 5902.211137628454 Current Relaxation Volume: 2.9930809821635194 Current Cell: [[ 1.80719469e+01 0.00000000e+00 0.00000000e+00] [ 6.78982292e-07 1.80719457e+01 0.00000000e+00] [ 2.52002554e-07 -1.06244205e-06 1.80719446e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:41 -1765.132115* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.327886 Iterations: 138 Function evaluations: 315 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:51 -1765.132115* 0.0009 FIRE: 1 18:33:51 -1765.132115* 0.0008 FIRE: 2 18:33:51 -1765.132116* 0.0006 FIRE: 3 18:33:51 -1765.132117* 0.0004 FIRE: 4 18:33:51 -1765.132118* 0.0003 FIRE: 5 18:33:51 -1765.132119* 0.0004 FIRE: 6 18:33:51 -1765.132119* 0.0004 FIRE: 7 18:33:51 -1765.132120* 0.0005 FIRE: 8 18:33:51 -1765.132120* 0.0005 FIRE: 9 18:33:51 -1765.132121* 0.0003 FIRE: 10 18:33:51 -1765.132121* 0.0002 FIRE: 11 18:33:51 -1765.132121* 0.0004 FIRE: 12 18:33:51 -1765.132121* 0.0004 FIRE: 13 18:33:51 -1765.132121* 0.0004 FIRE: 14 18:33:51 -1765.132121* 0.0003 FIRE: 15 18:33:51 -1765.132121* 0.0002 FIRE: 16 18:33:51 -1765.132121* 0.0002 FIRE: 17 18:33:51 -1765.132121* 0.0001 FIRE: 18 18:33:51 -1765.132121* 0.0001 FIRE: 19 18:33:51 -1765.132121* 0.0001 FIRE: 20 18:33:51 -1765.132121* 0.0001 Optimization terminated successfully. Current function value: 1.327880 Iterations: 168 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.3278798806811665 Vacancy Formation Energy (unrelaxed): 1.3613679011543809 Unrelaxed Cell Volume: 5905.204218610617 Relaxed Cell Volume: 5902.211137628454 Relaxation Volume: 2.9930809821635194 Relaxed Cell Vector: [18.071946332683382, 6.889487894129827e-07, 18.071945446175242, 2.561916169230868e-07, -1.049308074879657e-06, 18.071946206677424] Unrelaxed Cell Vector: [18.075000047683716, 0.0, 18.075000047683716, 0.0, 0.0, 18.075000047683716] Relaxed Cell: [[ 1.80719463e+01 0.00000000e+00 0.00000000e+00] [ 6.88948789e-07 1.80719454e+01 0.00000000e+00] [ 2.56191617e-07 -1.04930807e-06 1.80719462e+01]] Unrelaxed Cell: [[18.07500005 0. 0. ] [ 0. 18.07500005 0. ] [ 0. 0. 18.07500005]] Supercell Size: 6 Unrelaxed Cell: [[21.69000006 0. 0. ] [ 0. 21.69000006 0. ] [ 0. 0. 21.69000006]] Unrelaxed Cell Vector: [21.69000005722046, 0.0, 21.69000005722046, 0.0, 0.0, 21.69000005722046] Unrelaxed Cell Energy: -3058.56000198383 Energy of Unrelaxed Cell With Vacancy: -3058.56000198383 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:59 -3053.658634* 0.1569 FIRE: 1 18:33:59 -3053.661756* 0.1466 FIRE: 2 18:33:59 -3053.667224* 0.1266 FIRE: 3 18:33:59 -3053.673720* 0.0987 FIRE: 4 18:33:59 -3053.679782* 0.0649 FIRE: 5 18:33:59 -3053.684253* 0.0315 FIRE: 6 18:33:59 -3053.686666* 0.0303 FIRE: 7 18:33:59 -3053.687382* 0.0334 FIRE: 8 18:33:59 -3053.687485* 0.0325 FIRE: 9 18:33:59 -3053.687681* 0.0307 FIRE: 10 18:33:59 -3053.687957* 0.0281 FIRE: 11 18:33:59 -3053.688288* 0.0247 FIRE: 12 18:33:59 -3053.688651* 0.0207 FIRE: 13 18:33:59 -3053.689019* 0.0160 FIRE: 14 18:33:59 -3053.689367* 0.0127 FIRE: 15 18:33:59 -3053.689704* 0.0099 FIRE: 16 18:33:59 -3053.689999* 0.0095 FIRE: 17 18:33:59 -3053.690228* 0.0089 FIRE: 18 18:33:59 -3053.690390* 0.0137 FIRE: 19 18:33:59 -3053.690515* 0.0181 FIRE: 20 18:33:59 -3053.690650* 0.0203 FIRE: 21 18:33:59 -3053.690830* 0.0197 FIRE: 22 18:33:59 -3053.691054* 0.0159 FIRE: 23 18:33:59 -3053.691268* 0.0090 FIRE: 24 18:33:59 -3053.691394* 0.0047 FIRE: 25 18:33:59 -3053.691393* 0.0085 FIRE: 26 18:33:59 -3053.691409* 0.0081 FIRE: 27 18:33:59 -3053.691437* 0.0073 FIRE: 28 18:33:59 -3053.691475* 0.0062 FIRE: 29 18:33:59 -3053.691514* 0.0048 FIRE: 30 18:33:59 -3053.691551* 0.0032 FIRE: 31 18:33:59 -3053.691581* 0.0016 FIRE: 32 18:33:59 -3053.691602* 0.0021 FIRE: 33 18:33:59 -3053.691618* 0.0027 FIRE: 34 18:33:59 -3053.691631* 0.0031 FIRE: 35 18:33:59 -3053.691644* 0.0029 FIRE: 36 18:34:00 -3053.691658* 0.0025 FIRE: 37 18:34:00 -3053.691668* 0.0016 FIRE: 38 18:34:00 -3053.691667* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.327957 Iterations: 434 Function evaluations: 763 Current VFE: 1.327957437504665 Energy of Supercell: -3058.56000198383 Unrelaxed Cell Volume: 10204.192889759137 Current Relaxed Cell Volume: 10201.206543197279 Current Relaxation Volume: 2.986346561858227 Current Cell: [[ 2.16878852e+01 0.00000000e+00 0.00000000e+00] [-3.29329809e-08 2.16878845e+01 0.00000000e+00] [-2.49945557e-08 1.86535068e-06 2.16878820e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:24 -3053.692045* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.327957 Iterations: 111 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:31 -3053.692045* 0.0010 FIRE: 1 18:34:31 -3053.692046* 0.0009 FIRE: 2 18:34:31 -3053.692049* 0.0009 FIRE: 3 18:34:31 -3053.692052* 0.0008 FIRE: 4 18:34:31 -3053.692055* 0.0006 FIRE: 5 18:34:31 -3053.692058* 0.0005 FIRE: 6 18:34:31 -3053.692060* 0.0004 FIRE: 7 18:34:31 -3053.692062* 0.0004 FIRE: 8 18:34:31 -3053.692063* 0.0003 FIRE: 9 18:34:31 -3053.692063* 0.0003 FIRE: 10 18:34:31 -3053.692063* 0.0003 FIRE: 11 18:34:31 -3053.692063* 0.0003 FIRE: 12 18:34:31 -3053.692063* 0.0002 FIRE: 13 18:34:31 -3053.692064* 0.0002 FIRE: 14 18:34:31 -3053.692064* 0.0002 FIRE: 15 18:34:31 -3053.692064* 0.0002 FIRE: 16 18:34:31 -3053.692064* 0.0002 FIRE: 17 18:34:31 -3053.692064* 0.0001 FIRE: 18 18:34:31 -3053.692064* 0.0001 FIRE: 19 18:34:31 -3053.692065* 0.0001 FIRE: 20 18:34:31 -3053.692065* 0.0001 Optimization terminated successfully. Current function value: 1.327937 Iterations: 191 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.3279373857549217 Vacancy Formation Energy (unrelaxed): 1.3613679011536988 Unrelaxed Cell Volume: 10204.192889759137 Relaxed Cell Volume: 10201.206543197279 Relaxation Volume: 2.986346561858227 Relaxed Cell Vector: [21.687880956852453, -3.283995282125444e-08, 21.68788190693224, -2.5797658287331804e-08, 1.9088626650013943e-06, 21.687878760713836] Unrelaxed Cell Vector: [21.69000005722046, 0.0, 21.69000005722046, 0.0, 0.0, 21.69000005722046] Relaxed Cell: [[ 2.16878810e+01 0.00000000e+00 0.00000000e+00] [-3.28399528e-08 2.16878819e+01 0.00000000e+00] [-2.57976583e-08 1.90886267e-06 2.16878788e+01]] Unrelaxed Cell: [[21.69000006 0. 0. ] [ 0. 21.69000006 0. ] [ 0. 0. 21.69000006]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3613679011509703, 1.3613679011543809, 1.3613679011536988] Formation Energy By Size: [1.3277738036666733, 1.3278798806811665, 1.3279373857549217] Relaxation Volume By Size: [2.9933725059272547, 2.9930809821635194, 2.986346561858227] [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: [1.3613679 1.3613679] Fitting Results: (array([ 1.3613679e+00, -4.4732707e-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: [1.3277738 1.32787988] Fitting Results: (array([ 1.32799117, -0.01391174]), 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: [2.99337251 2.99308098] Fitting Results: (array([2.99277512, 0.03823262]), 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: [1.3613679 1.3613679] Fitting Results: (array([1.36136790e+00, 2.02365939e-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: [1.32787988 1.32793739] Fitting Results: (array([ 1.32801638, -0.01706194]), 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: [2.99308098 2.98634656] Fitting Results: (array([2.97709598, 1.99812471]), 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: [1.3613679 1.3613679 1.3613679] Fitting Results: (array([ 1.36136790e+00, -2.82069277e-10]), array([1.46403551e-24]), 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: [1.3277738 1.32787988 1.32793739] Fitting Results: (array([ 1.32800226, -0.01471283]), array([3.4423091e-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: [2.99337251 2.99308098 2.98634656] Fitting Results: (array([2.98587926, 0.53662914]), array([1.3324056e-05]), 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: [1.3613679 1.3613679 1.3613679] Fitting Results: (array([ 1.36136790e+00, 3.02002512e-09, -1.14637117e-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: [1.3277738 1.32787988 1.32793739] Fitting Results: (array([ 1.32803674, -0.03072457, 0.05558715]), 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: [2.99337251 2.99308098 2.98634656] Fitting Results: (array([ 2.96442807, 10.49829348, -34.58339902]), 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: [1.3613679 1.3613679 1.3613679] Fitting Results: (array([ 1.36136790e+00, 1.46079402e-09, -2.21594256e-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: [1.3277738 1.32787988 1.32793739] Fitting Results: (array([ 1.32803081, -0.02316391, 0.1074503 ]), 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: [2.99337251 2.99308098 2.98634656] Fitting Results: (array([ 2.96811736, 5.79444947, -66.84992429]), 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: [1.3613679 1.3613679 1.3613679] Fitting Results: (array([ 1.36136790e+00, 9.48613742e-10, -5.90853585e-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: [1.3277738 1.32787988 1.32793739] Fitting Results: (array([ 1.32802699, -0.02068037, 0.28650289]), 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: [2.99337251 2.99308098 2.98634656] Fitting Results: (array([ 2.97049424, 4.24931864, -178.24702718]), 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: [[1.3613679011579585, 1.3613679011527622], [1.3613679011556732], [1.3613679011485633], [1.3613679011497863], [1.3613679011505728]] Formation Energy Fits By Size: [[1.3279911745980109, 1.3280163762408494], [1.328002258558127], [1.328036737833076], [1.328030807904894], [1.3280269874588857]] Relaxation Volume Fits By Size: [[2.9927751211655003, 2.9770959845157927], [2.9858792641613507], [2.964428072785564], [2.9681173622056125], [2.970494242768545]] [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" 1.3613679011527622 "source-unit" "eV" "source-std-uncert-value" 2.0051749743288823e-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" 3.615000009536743 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000009536743 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.54000000229305 "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" 3.615000009536743 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000009536743 "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" [ "Cu" ] } } { "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" 1.3280163762408494 "source-unit" "eV" "source-std-uncert-value" 2.8577388015112846e-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" 3.615000009536743 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000009536743 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.54000000229305 "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" 3.615000009536743 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000009536743 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.9770959845157927 "source-unit" "angstrom^3" "source-std-uncert-value" 0.013539185256072039 } "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" 3.615000009536743 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000009536743 "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" [ "Cu" ] } } ]