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: Au fcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.74070505798] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.96282023 0. 0. ] [ 0. 14.96282023 0. ] [ 0. 0. 14.96282023]] Unrelaxed Cell Vector: [14.96282023192, 0.0, 14.96282023192, 0.0, 0.0, 14.96282023192] Unrelaxed Cell Energy: -4914.06788085 Energy of Unrelaxed Cell With Vacancy: -4914.06788085 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:44:56 -4875.676726 2.2566 FIRE: 1 21:44:56 -4875.810633 1.2494 FIRE: 2 21:44:56 -4875.898549 0.5746 FIRE: 3 21:44:56 -4875.913274 0.4240 FIRE: 4 21:44:56 -4875.917437 0.3698 FIRE: 5 21:44:56 -4875.923480 0.2692 FIRE: 6 21:44:56 -4875.928162 0.1367 FIRE: 7 21:44:56 -4875.929265 0.0925 FIRE: 8 21:44:56 -4875.929334 0.0904 FIRE: 9 21:44:56 -4875.929464 0.0864 FIRE: 10 21:44:56 -4875.929645 0.0805 FIRE: 11 21:44:56 -4875.929859 0.0730 FIRE: 12 21:44:56 -4875.930090 0.0641 FIRE: 13 21:44:56 -4875.930323 0.0543 FIRE: 14 21:44:56 -4875.930543 0.0439 FIRE: 15 21:44:56 -4875.930767 0.0421 FIRE: 16 21:44:56 -4875.930987 0.0429 FIRE: 17 21:44:56 -4875.931206 0.0439 FIRE: 18 21:44:56 -4875.931432 0.0430 FIRE: 19 21:44:56 -4875.931665 0.0369 FIRE: 20 21:44:56 -4875.931881 0.0245 FIRE: 21 21:44:56 -4875.932019 0.0099 FIRE: 22 21:44:56 -4875.932012 0.0160 FIRE: 23 21:44:56 -4875.932015 0.0155 FIRE: 24 21:44:56 -4875.932021 0.0145 FIRE: 25 21:44:56 -4875.932029 0.0131 FIRE: 26 21:44:56 -4875.932038 0.0113 FIRE: 27 21:44:56 -4875.932047 0.0092 FIRE: 28 21:44:56 -4875.932055 0.0081 FIRE: 29 21:44:56 -4875.932063 0.0072 FIRE: 30 21:44:56 -4875.932070 0.0062 FIRE: 31 21:44:56 -4875.932075 0.0059 FIRE: 32 21:44:56 -4875.932080 0.0057 FIRE: 33 21:44:56 -4875.932085 0.0055 FIRE: 34 21:44:56 -4875.932088 0.0041 FIRE: 35 21:44:56 -4875.932090 0.0030 FIRE: 36 21:44:56 -4875.932090 0.0029 FIRE: 37 21:44:56 -4875.932090 0.0028 FIRE: 38 21:44:56 -4875.932090 0.0026 FIRE: 39 21:44:56 -4875.932090 0.0023 FIRE: 40 21:44:56 -4875.932091 0.0020 FIRE: 41 21:44:56 -4875.932091 0.0017 FIRE: 42 21:44:56 -4875.932091 0.0014 FIRE: 43 21:44:56 -4875.932091 0.0013 FIRE: 44 21:44:56 -4875.932091 0.0013 FIRE: 45 21:44:56 -4875.932091 0.0012 FIRE: 46 21:44:56 -4875.932092 0.0011 FIRE: 47 21:44:56 -4875.932092 0.0010 FIRE: 48 21:44:56 -4875.932092 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939776 Iterations: 265 Function evaluations: 507 Current VFE: 18.9397762932 Energy of Supercell: -4914.06788085 Unrelaxed Cell Volume: 3349.96581023 Current Relaxed Cell Volume: 3349.46995319 Current Relaxation Volume: 0.495857046217 Current Cell: [[ 1.49620819e+01 0.00000000e+00 0.00000000e+00] [ 2.40369776e-07 1.49620820e+01 0.00000000e+00] [-7.27848796e-08 4.93047398e-08 1.49620820e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:45:09 -4875.932527 0.0025 FIRE: 1 21:45:09 -4875.932527 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939776 Iterations: 137 Function evaluations: 307 Current VFE: 18.9397759421 Energy of Supercell: -4914.06788085 Unrelaxed Cell Volume: 3349.96581023 Current Relaxed Cell Volume: 3349.46942753 Current Relaxation Volume: 0.496382700473 Current Cell: [[ 1.49620812e+01 0.00000000e+00 0.00000000e+00] [ 2.47577579e-07 1.49620813e+01 0.00000000e+00] [-7.17617696e-08 5.01523578e-08 1.49620809e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:45:17 -4875.932527 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939776 Iterations: 118 Function evaluations: 280 Step Time Energy fmax FIRE: 0 21:45:24 -4875.932527 0.0008 FIRE: 1 21:45:24 -4875.932527 0.0011 FIRE: 2 21:45:24 -4875.932527 0.0005 FIRE: 3 21:45:24 -4875.932527 0.0005 FIRE: 4 21:45:24 -4875.932527 0.0004 FIRE: 5 21:45:24 -4875.932527 0.0003 FIRE: 6 21:45:24 -4875.932527 0.0001 FIRE: 7 21:45:24 -4875.932527 0.0001 FIRE: 8 21:45:24 -4875.932527 0.0001 FIRE: 9 21:45:24 -4875.932527 0.0001 FIRE: 10 21:45:24 -4875.932527 0.0001 FIRE: 11 21:45:24 -4875.932527 0.0001 FIRE: 12 21:45:24 -4875.932527 0.0001 FIRE: 13 21:45:24 -4875.932527 0.0001 FIRE: 14 21:45:24 -4875.932527 0.0001 FIRE: 15 21:45:24 -4875.932527 0.0001 FIRE: 16 21:45:24 -4875.932527 0.0001 FIRE: 17 21:45:24 -4875.932527 0.0001 FIRE: 18 21:45:24 -4875.932527 0.0001 FIRE: 19 21:45:24 -4875.932527 0.0000 Optimization terminated successfully. Current function value: 18.939776 Iterations: 182 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 18.9397757309 Vacancy Formation Energy (unrelaxed): 19.1955776595 Unrelaxed Cell Volume: 3349.96581023 Relaxed Cell Volume: 3349.46942753 Relaxation Volume: 0.496382700473 Relaxed Cell Vector: [14.962081628800215, 2.50091307500659e-07, 14.962081116978318, -7.188386628628752e-08, 5.1441684166728334e-08, 14.96208083977315] Unrelaxed Cell Vector: [14.96282023192, 0.0, 14.96282023192, 0.0, 0.0, 14.96282023192] Relaxed Cell: [[ 1.49620816e+01 0.00000000e+00 0.00000000e+00] [ 2.50091308e-07 1.49620811e+01 0.00000000e+00] [-7.18838663e-08 5.14416842e-08 1.49620808e+01]] Unrelaxed Cell: [[14.96282023 0. 0. ] [ 0. 14.96282023 0. ] [ 0. 0. 14.96282023]] Supercell Size: 5 Unrelaxed Cell: [[18.70352529 0. 0. ] [ 0. 18.70352529 0. ] [ 0. 0. 18.70352529]] Unrelaxed Cell Vector: [18.7035252899, 0.0, 18.7035252899, 0.0, 0.0, 18.7035252899] Unrelaxed Cell Energy: -9597.78882978 Energy of Unrelaxed Cell With Vacancy: -9597.78882978 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:45:35 -9559.397674 2.2566 FIRE: 1 21:45:35 -9559.531688 1.2494 FIRE: 2 21:45:35 -9559.619629 0.5746 FIRE: 3 21:45:35 -9559.634502 0.4240 FIRE: 4 21:45:35 -9559.638646 0.3698 FIRE: 5 21:45:35 -9559.644626 0.2692 FIRE: 6 21:45:35 -9559.649201 0.1366 FIRE: 7 21:45:35 -9559.650228 0.0908 FIRE: 8 21:45:36 -9559.650307 0.0887 FIRE: 9 21:45:36 -9559.650456 0.0847 FIRE: 10 21:45:36 -9559.650662 0.0788 FIRE: 11 21:45:36 -9559.650906 0.0712 FIRE: 12 21:45:36 -9559.651168 0.0624 FIRE: 13 21:45:36 -9559.651431 0.0526 FIRE: 14 21:45:36 -9559.651680 0.0424 FIRE: 15 21:45:36 -9559.651935 0.0418 FIRE: 16 21:45:36 -9559.652192 0.0431 FIRE: 17 21:45:36 -9559.652460 0.0430 FIRE: 18 21:45:36 -9559.652754 0.0424 FIRE: 19 21:45:36 -9559.653076 0.0367 FIRE: 20 21:45:36 -9559.653399 0.0263 FIRE: 21 21:45:36 -9559.653652 0.0140 FIRE: 22 21:45:36 -9559.653752 0.0124 FIRE: 23 21:45:36 -9559.653756 0.0122 FIRE: 24 21:45:36 -9559.653764 0.0116 FIRE: 25 21:45:36 -9559.653774 0.0109 FIRE: 26 21:45:36 -9559.653786 0.0099 FIRE: 27 21:45:36 -9559.653798 0.0088 FIRE: 28 21:45:36 -9559.653810 0.0076 FIRE: 29 21:45:36 -9559.653821 0.0069 FIRE: 30 21:45:36 -9559.653832 0.0069 FIRE: 31 21:45:36 -9559.653843 0.0067 FIRE: 32 21:45:36 -9559.653854 0.0061 FIRE: 33 21:45:36 -9559.653867 0.0054 FIRE: 34 21:45:36 -9559.653881 0.0047 FIRE: 35 21:45:36 -9559.653894 0.0037 FIRE: 36 21:45:36 -9559.653902 0.0042 FIRE: 37 21:45:36 -9559.653905 0.0063 FIRE: 38 21:45:36 -9559.653906 0.0061 FIRE: 39 21:45:36 -9559.653907 0.0057 FIRE: 40 21:45:36 -9559.653908 0.0052 FIRE: 41 21:45:36 -9559.653909 0.0045 FIRE: 42 21:45:36 -9559.653910 0.0037 FIRE: 43 21:45:36 -9559.653911 0.0029 FIRE: 44 21:45:36 -9559.653912 0.0024 FIRE: 45 21:45:36 -9559.653913 0.0026 FIRE: 46 21:45:36 -9559.653914 0.0026 FIRE: 47 21:45:36 -9559.653915 0.0023 FIRE: 48 21:45:36 -9559.653916 0.0017 FIRE: 49 21:45:36 -9559.653916 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939112 Iterations: 280 Function evaluations: 525 Current VFE: 18.9391115376 Energy of Supercell: -9597.78882978 Unrelaxed Cell Volume: 6542.90197311 Current Relaxed Cell Volume: 6542.40575498 Current Relaxation Volume: 0.49621813296 Current Cell: [[1.87030522e+01 0.00000000e+00 0.00000000e+00] [6.31052319e-07 1.87030531e+01 0.00000000e+00] [1.93840603e-07 4.45553358e-07 1.87030520e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:46:02 -9559.654141 0.0013 FIRE: 1 21:46:02 -9559.654141 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939111 Iterations: 115 Function evaluations: 284 Current VFE: 18.9391108546 Energy of Supercell: -9597.78882978 Unrelaxed Cell Volume: 6542.90197311 Current Relaxed Cell Volume: 6542.40562942 Current Relaxation Volume: 0.496343691794 Current Cell: [[1.87030518e+01 0.00000000e+00 0.00000000e+00] [6.27123375e-07 1.87030523e+01 0.00000000e+00] [1.99880235e-07 4.45627148e-07 1.87030528e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:46:16 -9559.654141 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939111 Iterations: 95 Function evaluations: 244 Step Time Energy fmax FIRE: 0 21:46:28 -9559.654141 0.0009 FIRE: 1 21:46:29 -9559.654141 0.0011 FIRE: 2 21:46:29 -9559.654142 0.0006 FIRE: 3 21:46:29 -9559.654142 0.0006 FIRE: 4 21:46:29 -9559.654142 0.0005 FIRE: 5 21:46:29 -9559.654142 0.0003 FIRE: 6 21:46:29 -9559.654142 0.0002 FIRE: 7 21:46:29 -9559.654142 0.0002 FIRE: 8 21:46:29 -9559.654142 0.0003 FIRE: 9 21:46:29 -9559.654142 0.0003 FIRE: 10 21:46:29 -9559.654142 0.0003 FIRE: 11 21:46:29 -9559.654142 0.0002 FIRE: 12 21:46:29 -9559.654142 0.0001 FIRE: 13 21:46:29 -9559.654142 0.0003 FIRE: 14 21:46:29 -9559.654142 0.0002 FIRE: 15 21:46:29 -9559.654142 0.0001 FIRE: 16 21:46:29 -9559.654142 0.0001 FIRE: 17 21:46:29 -9559.654142 0.0001 FIRE: 18 21:46:29 -9559.654142 0.0001 FIRE: 19 21:46:29 -9559.654142 0.0000 Optimization terminated successfully. Current function value: 18.939110 Iterations: 167 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 18.939110266 Vacancy Formation Energy (unrelaxed): 19.1955776597 Unrelaxed Cell Volume: 6542.90197311 Relaxed Cell Volume: 6542.40562942 Relaxation Volume: 0.496343691794 Relaxed Cell Vector: [18.703051899178746, 6.295360563957848e-07, 18.703052311715474, 2.055823958643662e-07, 4.51891390091639e-07, 18.70305270893799] Unrelaxed Cell Vector: [18.7035252899, 0.0, 18.7035252899, 0.0, 0.0, 18.7035252899] Relaxed Cell: [[1.87030519e+01 0.00000000e+00 0.00000000e+00] [6.29536056e-07 1.87030523e+01 0.00000000e+00] [2.05582396e-07 4.51891390e-07 1.87030527e+01]] Unrelaxed Cell: [[18.70352529 0. 0. ] [ 0. 18.70352529 0. ] [ 0. 0. 18.70352529]] Supercell Size: 6 Unrelaxed Cell: [[22.44423035 0. 0. ] [ 0. 22.44423035 0. ] [ 0. 0. 22.44423035]] Unrelaxed Cell Vector: [22.44423034788, 0.0, 22.44423034788, 0.0, 0.0, 22.44423034788] Unrelaxed Cell Energy: -16584.9790979 Energy of Unrelaxed Cell With Vacancy: -16584.9790979 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:46:49 -16546.587943 2.2566 FIRE: 1 21:46:49 -16546.721956 1.2494 FIRE: 2 21:46:49 -16546.809898 0.5746 FIRE: 3 21:46:49 -16546.824775 0.4240 FIRE: 4 21:46:49 -16546.828920 0.3698 FIRE: 5 21:46:49 -16546.834905 0.2692 FIRE: 6 21:46:49 -16546.839489 0.1366 FIRE: 7 21:46:49 -16546.840525 0.0908 FIRE: 8 21:46:49 -16546.840603 0.0888 FIRE: 9 21:46:49 -16546.840751 0.0847 FIRE: 10 21:46:49 -16546.840954 0.0788 FIRE: 11 21:46:49 -16546.841195 0.0712 FIRE: 12 21:46:49 -16546.841453 0.0624 FIRE: 13 21:46:50 -16546.841711 0.0526 FIRE: 14 21:46:50 -16546.841956 0.0424 FIRE: 15 21:46:50 -16546.842206 0.0418 FIRE: 16 21:46:50 -16546.842459 0.0430 FIRE: 17 21:46:50 -16546.842725 0.0431 FIRE: 18 21:46:50 -16546.843019 0.0424 FIRE: 19 21:46:50 -16546.843344 0.0368 FIRE: 20 21:46:50 -16546.843677 0.0260 FIRE: 21 21:46:50 -16546.843949 0.0137 FIRE: 22 21:46:50 -16546.844088 0.0130 FIRE: 23 21:46:50 -16546.844116 0.0269 FIRE: 24 21:46:50 -16546.844127 0.0258 FIRE: 25 21:46:50 -16546.844148 0.0237 FIRE: 26 21:46:50 -16546.844175 0.0206 FIRE: 27 21:46:50 -16546.844204 0.0168 FIRE: 28 21:46:50 -16546.844231 0.0125 FIRE: 29 21:46:50 -16546.844254 0.0078 FIRE: 30 21:46:50 -16546.844271 0.0073 FIRE: 31 21:46:50 -16546.844287 0.0088 FIRE: 32 21:46:50 -16546.844301 0.0102 FIRE: 33 21:46:50 -16546.844319 0.0103 FIRE: 34 21:46:50 -16546.844339 0.0085 FIRE: 35 21:46:50 -16546.844360 0.0071 FIRE: 36 21:46:50 -16546.844371 0.0041 FIRE: 37 21:46:50 -16546.844370 0.0087 FIRE: 38 21:46:50 -16546.844371 0.0084 FIRE: 39 21:46:50 -16546.844373 0.0079 FIRE: 40 21:46:50 -16546.844375 0.0071 FIRE: 41 21:46:50 -16546.844378 0.0062 FIRE: 42 21:46:50 -16546.844381 0.0051 FIRE: 43 21:46:50 -16546.844384 0.0040 FIRE: 44 21:46:50 -16546.844386 0.0034 FIRE: 45 21:46:50 -16546.844388 0.0037 FIRE: 46 21:46:50 -16546.844390 0.0038 FIRE: 47 21:46:50 -16546.844393 0.0035 FIRE: 48 21:46:50 -16546.844395 0.0027 FIRE: 49 21:46:50 -16546.844398 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.938991 Iterations: 278 Function evaluations: 527 Current VFE: 18.9389911316 Energy of Supercell: -16584.9790979 Unrelaxed Cell Volume: 11306.1346095 Current Relaxed Cell Volume: 11305.6388017 Current Relaxation Volume: 0.495807861133 Current Cell: [[ 2.24439018e+01 0.00000000e+00 0.00000000e+00] [-9.02521868e-07 2.24439019e+01 0.00000000e+00] [-4.29101378e-07 -5.64434414e-07 2.24439030e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:47:35 -16546.844529 0.0011 FIRE: 1 21:47:35 -16546.844531 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.938989 Iterations: 118 Function evaluations: 289 Current VFE: 18.9389889418 Energy of Supercell: -16584.9790979 Unrelaxed Cell Volume: 11306.1346095 Current Relaxed Cell Volume: 11305.638574 Current Relaxation Volume: 0.496035527132 Current Cell: [[ 2.24439021e+01 0.00000000e+00 0.00000000e+00] [-9.35172224e-07 2.24439021e+01 0.00000000e+00] [-4.24552956e-07 -5.72316929e-07 2.24439022e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:48:01 -16546.844531 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.938989 Iterations: 110 Function evaluations: 273 Step Time Energy fmax FIRE: 0 21:48:21 -16546.844531 0.0008 FIRE: 1 21:48:21 -16546.844532 0.0011 FIRE: 2 21:48:21 -16546.844534 0.0006 FIRE: 3 21:48:21 -16546.844535 0.0007 FIRE: 4 21:48:21 -16546.844535 0.0009 FIRE: 5 21:48:21 -16546.844535 0.0004 FIRE: 6 21:48:21 -16546.844535 0.0005 FIRE: 7 21:48:21 -16546.844535 0.0005 FIRE: 8 21:48:21 -16546.844535 0.0003 FIRE: 9 21:48:21 -16546.844535 0.0002 FIRE: 10 21:48:21 -16546.844535 0.0002 FIRE: 11 21:48:21 -16546.844535 0.0002 FIRE: 12 21:48:21 -16546.844535 0.0003 FIRE: 13 21:48:21 -16546.844535 0.0003 FIRE: 14 21:48:21 -16546.844535 0.0002 FIRE: 15 21:48:21 -16546.844535 0.0001 FIRE: 16 21:48:21 -16546.844535 0.0002 FIRE: 17 21:48:21 -16546.844535 0.0002 FIRE: 18 21:48:21 -16546.844535 0.0002 FIRE: 19 21:48:21 -16546.844535 0.0001 Optimization terminated successfully. Current function value: 18.938985 Iterations: 174 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 18.9389848803 Vacancy Formation Energy (unrelaxed): 19.1955776599 Unrelaxed Cell Volume: 11306.1346095 Relaxed Cell Volume: 11305.638574 Relaxation Volume: 0.496035527132 Relaxed Cell Vector: [22.44390263084904, -9.48731885149514e-07, 22.443902150307927, -4.274263422061423e-07, -5.811412031820067e-07, 22.443901157016548] Unrelaxed Cell Vector: [22.44423034788, 0.0, 22.44423034788, 0.0, 0.0, 22.44423034788] Relaxed Cell: [[ 2.24439026e+01 0.00000000e+00 0.00000000e+00] [-9.48731885e-07 2.24439022e+01 0.00000000e+00] [-4.27426342e-07 -5.81141203e-07 2.24439012e+01]] Unrelaxed Cell: [[22.44423035 0. 0. ] [ 0. 22.44423035 0. ] [ 0. 0. 22.44423035]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [19.195577659487753, 19.19557765967693, 19.19557765988793] Formation Energy By Size: [18.9397757308534, 18.93911026603928, 18.938984880252974] Relaxation Volume By Size: [0.4963827004730774, 0.496343691794209, 0.4960355271323351] [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: [19.19557766 19.19557766] Fitting Results: (array([ 1.91955777e+01, -2.48104673e-08]), 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: [18.93977573 18.93911027] Fitting Results: (array([18.93841207, 0.08727407]), 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: [0.4963827 0.49634369] Fitting Results: (array([0.49630276, 0.00511589]), 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: [19.19557766 19.19557766] Fitting Results: (array([ 1.91955777e+01, -6.26059840e-08]), 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: [18.93911027 18.93898488] Fitting Results: (array([18.93881265, 0.03720238]), 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: [0.49634369 0.49603553] Fitting Results: (array([0.49561222, 0.09143347]), 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: [19.19557766 19.19557766 19.19557766] Fitting Results: (array([ 1.91955777e+01, -3.44206680e-08]), array([4.95522809e-21]), 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: [18.93977573 18.93911027 18.93898488] Fitting Results: (array([18.93858825, 0.07454094]), array([8.69674567e-09]), 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: [0.4963827 0.49634369 0.49603553] Fitting Results: (array([0.49599906, 0.02706627]), array([2.58446488e-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: [19.19557766 19.19557766 19.19557766] Fitting Results: (array([ 1.91955777e+01, -2.26528691e-07, 6.66931569e-07]), 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: [18.93977573 18.93911027 18.93898488] Fitting Results: (array([18.93913629, -0.17996156, 0.88354329]), 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: [0.4963827 0.49634369 0.49603553] Fitting Results: (array([ 0.4950543 , 0.46579796, -1.52312227]), 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: [19.19557766 19.19557766 19.19557766] Fitting Results: (array([ 1.91955777e+01, -1.35816322e-07, 1.28918285e-06]), 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: [18.93977573 18.93911027 18.93898488] Fitting Results: (array([18.93904203, -0.05978686, 1.70789465]), 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: [0.4963827 0.49634369 0.49603553] Fitting Results: (array([ 0.49521679, 0.25863123, -2.94420477]), 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: [19.19557766 19.19557766 19.19557766] Fitting Results: (array([ 1.91955777e+01, -1.06018889e-07, 3.43744608e-06]), 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: [18.93977573 18.93911027 18.93898488] Fitting Results: (array([18.93898131, -0.02031156, 4.55388915]), 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: [0.4963827 0.49634369 0.49603553] Fitting Results: (array([ 0.49532147, 0.19058057, -7.85035664]), 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([19.1955776598754, 19.19557766017778]) list([19.195577660008382]) list([19.19557766042207]) list([19.195577660350928]) list([19.195577660305077])] Formation Energy Fits By Size: [list([18.938412073447402, 18.938812647030037]) list([18.938588250121363]) list([18.939136289262347]) list([18.93904203459047]) list([18.938981309591128])] Relaxation Volume Fits By Size: [list([0.4963027646557238, 0.4956122240253656]) list([0.49599905728019084]) list([0.49505430378096993]) list([0.49521678748773335]) list([0.49532147007574057])] [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" 19.19557766017778 "source-unit" "eV" "source-std-uncert-value" 4.061577790778563e-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" 3.74070505798 "source-unit" "angstrom" } "host-b" { "source-value" 3.74070505798 "source-unit" "angstrom" } "host-c" { "source-value" 3.74070505798 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 19.195577659579577 "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" 3.74070505798 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.74070505798 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.74070505798 "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" [ "Au" ] } } { "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" 18.938812647030037 "source-unit" "eV" "source-std-uncert-value" 0.00032366771687734685 } "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" 3.74070505798 "source-unit" "angstrom" } "host-b" { "source-value" 3.74070505798 "source-unit" "angstrom" } "host-c" { "source-value" 3.74070505798 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 19.195577659579577 "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" 3.74070505798 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.74070505798 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.74070505798 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.4956122240253656 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0005919005534031442 } "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" 3.74070505798 "source-unit" "angstrom" } "host-b" { "source-value" 3.74070505798 "source-unit" "angstrom" } "host-c" { "source-value" 3.74070505798 "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" [ "Au" ] } } ]