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 EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_001 [4.153699994087219] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.61479998 0. 0. ] [ 0. 16.61479998 0. ] [ 0. 0. 16.61479998]] Unrelaxed Cell Vector: [16.614799976348877, 0.0, 16.614799976348877, 0.0, 0.0, 16.614799976348877] Unrelaxed Cell Energy: -776.4661843711333 Energy of Unrelaxed Cell With Vacancy: -776.4661843711333 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:35:25 -772.689537 0.070935 FIRE: 1 15:35:25 -772.691005 0.069018 FIRE: 2 15:35:25 -772.693722 0.065196 FIRE: 3 15:35:25 -772.697295 0.059490 FIRE: 4 15:35:25 -772.701226 0.051937 FIRE: 5 15:35:25 -772.705001 0.042606 FIRE: 6 15:35:25 -772.708185 0.031635 FIRE: 7 15:35:25 -772.710497 0.019319 FIRE: 8 15:35:25 -772.711938 0.018984 FIRE: 9 15:35:25 -772.712347 0.024028 FIRE: 10 15:35:25 -772.712391 0.023527 FIRE: 11 15:35:25 -772.712477 0.022537 FIRE: 12 15:35:25 -772.712598 0.021080 FIRE: 13 15:35:25 -772.712744 0.019192 FIRE: 14 15:35:25 -772.712905 0.016918 FIRE: 15 15:35:25 -772.713069 0.014315 FIRE: 16 15:35:25 -772.713225 0.011453 FIRE: 17 15:35:25 -772.713376 0.008084 FIRE: 18 15:35:25 -772.713503 0.004264 FIRE: 19 15:35:25 -772.713588 0.002330 FIRE: 20 15:35:25 -772.713616 0.003709 FIRE: 21 15:35:25 -772.713618 0.003654 FIRE: 22 15:35:25 -772.713620 0.003544 FIRE: 23 15:35:25 -772.713624 0.003380 FIRE: 24 15:35:25 -772.713628 0.003167 FIRE: 25 15:35:25 -772.713634 0.002905 FIRE: 26 15:35:25 -772.713639 0.002601 FIRE: 27 15:35:25 -772.713645 0.002289 FIRE: 28 15:35:25 -772.713652 0.002020 FIRE: 29 15:35:25 -772.713659 0.001704 FIRE: 30 15:35:25 -772.713666 0.001346 FIRE: 31 15:35:25 -772.713672 0.001082 FIRE: 32 15:35:25 -772.713676 0.001174 FIRE: 33 15:35:25 -772.713679 0.001296 FIRE: 34 15:35:25 -772.713681 0.001644 FIRE: 35 15:35:25 -772.713683 0.001951 FIRE: 36 15:35:25 -772.713684 0.002005 FIRE: 37 15:35:25 -772.713686 0.001764 FIRE: 38 15:35:25 -772.713687 0.001213 FIRE: 39 15:35:25 -772.713687 0.001182 FIRE: 40 15:35:25 -772.713687 0.001123 FIRE: 41 15:35:25 -772.713687 0.001035 FIRE: 42 15:35:25 -772.713688 0.000922 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716336 Iterations: 279 Function evaluations: 541 Current VFE: 0.7163358515855407 Energy of Supercell: -776.4661843711333 Unrelaxed Cell Volume: 4586.5417558470035 Current Relaxed Cell Volume: 4580.948666017019 Current Relaxation Volume: 5.5930898299848195 Current Cell: [[1.66080439e+01 0.00000000e+00 0.00000000e+00] [7.20912689e-05 1.66080421e+01 0.00000000e+00] [4.94473128e-05 3.51110547e-05 1.66080447e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:35:30 -772.716777 0.002265 FIRE: 1 15:35:30 -772.716778 0.002142 FIRE: 2 15:35:30 -772.716780 0.001904 FIRE: 3 15:35:30 -772.716782 0.001564 FIRE: 4 15:35:30 -772.716784 0.001143 FIRE: 5 15:35:30 -772.716785 0.000669 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716328 Iterations: 349 Function evaluations: 637 Current VFE: 0.7163278289312984 Energy of Supercell: -776.4661843711333 Unrelaxed Cell Volume: 4586.5417558470035 Current Relaxed Cell Volume: 4580.938704375088 Current Relaxation Volume: 5.603051471915933 Current Cell: [[ 1.66080313e+01 0.00000000e+00 0.00000000e+00] [-4.65193454e-07 1.66080315e+01 0.00000000e+00] [ 2.14169526e-06 -2.25794953e-06 1.66080317e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:35:35 -772.716786 0.000673 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716328 Iterations: 91 Function evaluations: 255 Step Time Energy fmax FIRE: 0 15:35:36 -772.716786 0.000673 FIRE: 1 15:35:36 -772.716786 0.000644 FIRE: 2 15:35:36 -772.716786 0.000588 FIRE: 3 15:35:36 -772.716786 0.000506 FIRE: 4 15:35:36 -772.716786 0.000403 FIRE: 5 15:35:36 -772.716786 0.000285 FIRE: 6 15:35:36 -772.716787 0.000157 FIRE: 7 15:35:36 -772.716787 0.000067 FIRE: 8 15:35:36 -772.716787 0.000100 FIRE: 9 15:35:36 -772.716787 0.000098 FIRE: 10 15:35:36 -772.716787 0.000095 FIRE: 11 15:35:36 -772.716787 0.000090 FIRE: 12 15:35:36 -772.716787 0.000084 FIRE: 13 15:35:36 -772.716787 0.000076 FIRE: 14 15:35:36 -772.716787 0.000067 FIRE: 15 15:35:36 -772.716787 0.000057 FIRE: 16 15:35:36 -772.716787 0.000045 FIRE: 17 15:35:36 -772.716787 0.000031 FIRE: 18 15:35:36 -772.716787 0.000014 FIRE: 19 15:35:36 -772.716787 0.000011 FIRE: 20 15:35:36 -772.716787 0.000020 Optimization terminated successfully. Current function value: 0.716327 Iterations: 183 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7163266545639999 Vacancy Formation Energy (unrelaxed): 0.7435763142342466 Unrelaxed Cell Volume: 4586.5417558470035 Relaxed Cell Volume: 4580.938704375088 Relaxation Volume: 5.603051471915933 Relaxed Cell Vector: [16.60802623574193, -4.77725648569982e-07, 16.60802627872163, 2.1347883475047356e-06, -2.2557132050084405e-06, 16.6080257922699] Unrelaxed Cell Vector: [16.614799976348877, 0.0, 16.614799976348877, 0.0, 0.0, 16.614799976348877] Relaxed Cell: [[ 1.66080262e+01 0.00000000e+00 0.00000000e+00] [-4.77725649e-07 1.66080263e+01 0.00000000e+00] [ 2.13478835e-06 -2.25571321e-06 1.66080258e+01]] Unrelaxed Cell: [[16.61479998 0. 0. ] [ 0. 16.61479998 0. ] [ 0. 0. 16.61479998]] Supercell Size: 5 Unrelaxed Cell: [[20.76849997 0. 0. ] [ 0. 20.76849997 0. ] [ 0. 0. 20.76849997]] Unrelaxed Cell Vector: [20.768499970436096, 0.0, 20.768499970436096, 0.0, 0.0, 20.768499970436096] Unrelaxed Cell Energy: -1516.5355163497297 Energy of Unrelaxed Cell With Vacancy: -1516.5355163497297 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:35:39 -1512.758869 0.070935 FIRE: 1 15:35:39 -1512.760336 0.069018 FIRE: 2 15:35:39 -1512.763054 0.065197 FIRE: 3 15:35:39 -1512.766629 0.059491 FIRE: 4 15:35:40 -1512.770562 0.051940 FIRE: 5 15:35:40 -1512.774345 0.042614 FIRE: 6 15:35:40 -1512.777550 0.031657 FIRE: 7 15:35:40 -1512.779905 0.019380 FIRE: 8 15:35:40 -1512.781442 0.018774 FIRE: 9 15:35:40 -1512.782033 0.023868 FIRE: 10 15:35:40 -1512.782085 0.023358 FIRE: 11 15:35:40 -1512.782186 0.022350 FIRE: 12 15:35:40 -1512.782328 0.020867 FIRE: 13 15:35:40 -1512.782502 0.018947 FIRE: 14 15:35:40 -1512.782697 0.016639 FIRE: 15 15:35:40 -1512.782900 0.014003 FIRE: 16 15:35:40 -1512.783099 0.011114 FIRE: 17 15:35:40 -1512.783302 0.007735 FIRE: 18 15:35:40 -1512.783490 0.003933 FIRE: 19 15:35:40 -1512.783648 0.003223 FIRE: 20 15:35:40 -1512.783760 0.003959 FIRE: 21 15:35:40 -1512.783829 0.007121 FIRE: 22 15:35:40 -1512.783867 0.009103 FIRE: 23 15:35:40 -1512.783895 0.009584 FIRE: 24 15:35:40 -1512.783903 0.009391 FIRE: 25 15:35:40 -1512.783917 0.009008 FIRE: 26 15:35:40 -1512.783937 0.008445 FIRE: 27 15:35:40 -1512.783961 0.007713 FIRE: 28 15:35:40 -1512.783988 0.006829 FIRE: 29 15:35:40 -1512.784016 0.005813 FIRE: 30 15:35:40 -1512.784043 0.004688 FIRE: 31 15:35:40 -1512.784069 0.003702 FIRE: 32 15:35:40 -1512.784092 0.002797 FIRE: 33 15:35:40 -1512.784107 0.001713 FIRE: 34 15:35:40 -1512.784112 0.001513 FIRE: 35 15:35:40 -1512.784112 0.001495 FIRE: 36 15:35:40 -1512.784113 0.001459 FIRE: 37 15:35:40 -1512.784113 0.001405 FIRE: 38 15:35:40 -1512.784114 0.001335 FIRE: 39 15:35:40 -1512.784115 0.001249 FIRE: 40 15:35:40 -1512.784115 0.001178 FIRE: 41 15:35:40 -1512.784116 0.001107 FIRE: 42 15:35:40 -1512.784117 0.001019 FIRE: 43 15:35:40 -1512.784118 0.000914 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716745 Iterations: 261 Function evaluations: 513 Current VFE: 0.7167451488442111 Energy of Supercell: -1516.5355163497297 Unrelaxed Cell Volume: 8958.08936688867 Current Relaxed Cell Volume: 8952.503395009238 Current Relaxation Volume: 5.585971879430872 Current Cell: [[ 2.07641790e+01 0.00000000e+00 0.00000000e+00] [-7.20837377e-06 2.07641844e+01 0.00000000e+00] [ 6.93196612e-05 4.30073284e-05 2.07641832e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:35:45 -1512.785700 0.001742 FIRE: 1 15:35:45 -1512.785701 0.001665 FIRE: 2 15:35:45 -1512.785702 0.001513 FIRE: 3 15:35:45 -1512.785704 0.001298 FIRE: 4 15:35:45 -1512.785706 0.001033 FIRE: 5 15:35:45 -1512.785708 0.000737 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716737 Iterations: 226 Function evaluations: 462 Current VFE: 0.7167370110826141 Energy of Supercell: -1516.5355163497297 Unrelaxed Cell Volume: 8958.08936688867 Current Relaxed Cell Volume: 8952.496021526042 Current Relaxation Volume: 5.593345362627588 Current Cell: [[ 2.07641740e+01 0.00000000e+00 0.00000000e+00] [-1.29352295e-05 2.07641785e+01 0.00000000e+00] [-8.00122293e-07 1.68482315e-07 2.07641770e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:35:49 -1512.785708 0.000739 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716737 Iterations: 129 Function evaluations: 309 Step Time Energy fmax FIRE: 0 15:35:52 -1512.785708 0.000738 FIRE: 1 15:35:52 -1512.785709 0.000716 FIRE: 2 15:35:52 -1512.785709 0.000673 FIRE: 3 15:35:52 -1512.785710 0.000610 FIRE: 4 15:35:52 -1512.785711 0.000531 FIRE: 5 15:35:52 -1512.785712 0.000439 FIRE: 6 15:35:52 -1512.785713 0.000375 FIRE: 7 15:35:52 -1512.785714 0.000330 FIRE: 8 15:35:52 -1512.785715 0.000276 FIRE: 9 15:35:52 -1512.785716 0.000214 FIRE: 10 15:35:52 -1512.785717 0.000144 FIRE: 11 15:35:52 -1512.785717 0.000139 FIRE: 12 15:35:52 -1512.785717 0.000144 FIRE: 13 15:35:52 -1512.785717 0.000141 FIRE: 14 15:35:52 -1512.785717 0.000136 FIRE: 15 15:35:52 -1512.785717 0.000130 FIRE: 16 15:35:52 -1512.785717 0.000120 FIRE: 17 15:35:52 -1512.785717 0.000109 FIRE: 18 15:35:52 -1512.785717 0.000096 FIRE: 19 15:35:52 -1512.785717 0.000082 FIRE: 20 15:35:52 -1512.785718 0.000064 Optimization terminated successfully. Current function value: 0.716728 Iterations: 205 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7167278123940832 Vacancy Formation Energy (unrelaxed): 0.7435763142320866 Unrelaxed Cell Volume: 8958.08936688867 Relaxed Cell Volume: 8952.496021526042 Relaxation Volume: 5.593345362627588 Relaxed Cell Vector: [20.764169883455743, -1.2456845400517205e-05, 20.76416894310468, -8.289074959077775e-07, 1.7316572233870672e-07, 20.76417045272009] Unrelaxed Cell Vector: [20.768499970436096, 0.0, 20.768499970436096, 0.0, 0.0, 20.768499970436096] Relaxed Cell: [[ 2.07641699e+01 0.00000000e+00 0.00000000e+00] [-1.24568454e-05 2.07641689e+01 0.00000000e+00] [-8.28907496e-07 1.73165722e-07 2.07641705e+01]] Unrelaxed Cell: [[20.76849997 0. 0. ] [ 0. 20.76849997 0. ] [ 0. 0. 20.76849997]] Supercell Size: 6 Unrelaxed Cell: [[24.92219996 0. 0. ] [ 0. 24.92219996 0. ] [ 0. 0. 24.92219996]] Unrelaxed Cell Vector: [24.922199964523315, 0.0, 24.922199964523315, 0.0, 0.0, 24.922199964523315] Unrelaxed Cell Energy: -2620.5733722525315 Energy of Unrelaxed Cell With Vacancy: -2620.5733722525315 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:35:56 -2616.796725 0.070935 FIRE: 1 15:35:56 -2616.798192 0.069018 FIRE: 2 15:35:56 -2616.800910 0.065197 FIRE: 3 15:35:56 -2616.804484 0.059491 FIRE: 4 15:35:56 -2616.808418 0.051940 FIRE: 5 15:35:56 -2616.812202 0.042614 FIRE: 6 15:35:56 -2616.815407 0.031658 FIRE: 7 15:35:56 -2616.817765 0.019382 FIRE: 8 15:35:56 -2616.819308 0.018769 FIRE: 9 15:35:56 -2616.819920 0.023876 FIRE: 10 15:35:56 -2616.819974 0.023364 FIRE: 11 15:35:56 -2616.820078 0.022353 FIRE: 12 15:35:56 -2616.820225 0.020867 FIRE: 13 15:35:56 -2616.820406 0.018942 FIRE: 14 15:35:56 -2616.820610 0.016627 FIRE: 15 15:35:56 -2616.820824 0.013986 FIRE: 16 15:35:56 -2616.821035 0.011094 FIRE: 17 15:35:56 -2616.821254 0.007713 FIRE: 18 15:35:56 -2616.821465 0.003993 FIRE: 19 15:35:56 -2616.821651 0.003398 FIRE: 20 15:35:56 -2616.821800 0.003987 FIRE: 21 15:35:56 -2616.821913 0.007203 FIRE: 22 15:35:56 -2616.822005 0.009275 FIRE: 23 15:35:56 -2616.822092 0.009828 FIRE: 24 15:35:56 -2616.822187 0.008667 FIRE: 25 15:35:56 -2616.822281 0.007294 FIRE: 26 15:35:56 -2616.822348 0.005426 FIRE: 27 15:35:56 -2616.822357 0.002263 FIRE: 28 15:35:56 -2616.822363 0.002113 FIRE: 29 15:35:56 -2616.822375 0.001901 FIRE: 30 15:35:56 -2616.822390 0.001599 FIRE: 31 15:35:56 -2616.822407 0.001224 FIRE: 32 15:35:56 -2616.822424 0.001154 FIRE: 33 15:35:56 -2616.822438 0.001081 FIRE: 34 15:35:56 -2616.822449 0.000980 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716931 Iterations: 216 Function evaluations: 453 Current VFE: 0.7169313793197034 Energy of Supercell: -2620.5733722525315 Unrelaxed Cell Volume: 15479.578425983633 Current Relaxed Cell Volume: 15473.978804356639 Current Relaxation Volume: 5.5996216269941215 Current Cell: [[2.49191963e+01 0.00000000e+00 0.00000000e+00] [8.44284082e-05 2.49191928e+01 0.00000000e+00] [2.61592099e-05 3.64305031e-05 2.49191943e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:36:01 -2616.823370 0.000979 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.716931 Iterations: 255 Function evaluations: 510 Step Time Energy fmax FIRE: 0 15:36:07 -2616.823370 0.000979 FIRE: 1 15:36:07 -2616.823371 0.000955 FIRE: 2 15:36:07 -2616.823374 0.000908 FIRE: 3 15:36:07 -2616.823377 0.000841 FIRE: 4 15:36:07 -2616.823381 0.000754 FIRE: 5 15:36:07 -2616.823385 0.000652 FIRE: 6 15:36:07 -2616.823389 0.000538 FIRE: 7 15:36:07 -2616.823393 0.000418 FIRE: 8 15:36:07 -2616.823396 0.000378 FIRE: 9 15:36:07 -2616.823399 0.000502 FIRE: 10 15:36:07 -2616.823402 0.000564 FIRE: 11 15:36:07 -2616.823403 0.000522 FIRE: 12 15:36:07 -2616.823404 0.000351 FIRE: 13 15:36:07 -2616.823404 0.000340 FIRE: 14 15:36:07 -2616.823404 0.000319 FIRE: 15 15:36:07 -2616.823404 0.000287 FIRE: 16 15:36:07 -2616.823404 0.000247 FIRE: 17 15:36:07 -2616.823404 0.000199 FIRE: 18 15:36:07 -2616.823405 0.000146 FIRE: 19 15:36:07 -2616.823405 0.000123 FIRE: 20 15:36:07 -2616.823405 0.000098 Optimization terminated successfully. Current function value: 0.716896 Iterations: 336 Function evaluations: 662 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7168960696790236 Vacancy Formation Energy (unrelaxed): 0.7435763142348151 Unrelaxed Cell Volume: 15479.578425983633 Relaxed Cell Volume: 15473.978804356639 Relaxation Volume: 5.5996216269941215 Relaxed Cell Vector: [24.919195019530683, -2.696153755883279e-07, 24.91919512394231, -8.392080929543593e-08, 9.806264730714425e-07, 24.919195506070484] Unrelaxed Cell Vector: [24.922199964523315, 0.0, 24.922199964523315, 0.0, 0.0, 24.922199964523315] Relaxed Cell: [[ 2.49191950e+01 0.00000000e+00 0.00000000e+00] [-2.69615376e-07 2.49191951e+01 0.00000000e+00] [-8.39208093e-08 9.80626473e-07 2.49191955e+01]] Unrelaxed Cell: [[24.92219996 0. 0. ] [ 0. 24.92219996 0. ] [ 0. 0. 24.92219996]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7435763142342466, 0.7435763142320866, 0.7435763142348151] Formation Energy By Size: [0.7163266545639999, 0.7167278123940832, 0.7168960696790236] Relaxation Volume By Size: [5.603051471915933, 5.593345362627588, 5.5996216269941215] [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: [0.74357631 0.74357631] Fitting Results: (array([7.43576314e-01, 2.83296154e-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: [0.71632665 0.71672781] Fitting Results: (array([ 0.7171487 , -0.05261086]), 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: [5.60305147 5.59334536] Fitting Results: (array([5.5831619 , 1.27293237]), 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: [0.74357631 0.74357631] Fitting Results: (array([ 7.43576314e-01, -8.09603510e-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: [0.71672781 0.71689607] Fitting Results: (array([ 0.71712719, -0.04992249]), 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: [5.59334536 5.59962163] Fitting Results: (array([ 5.60824287, -1.86218833]), 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: [0.74357631 0.74357631 0.74357631] Fitting Results: (array([7.43576314e-01, 5.38983459e-12]), array([4.14278871e-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: [0.71632665 0.71672781 0.71689607] Fitting Results: (array([ 0.71713924, -0.05192722]), array([2.50697963e-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: [5.60305147 5.59334536 5.59962163] Fitting Results: (array([5.59419279, 0.47567764]), array([3.40942125e-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: [0.74357631 0.74357631 0.74357631] Fitting Results: (array([ 7.43576314e-01, -5.54930329e-09, 1.92839431e-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: [0.71632665 0.71672781 0.71689607] Fitting Results: (array([ 0.71710982, -0.03826286, -0.04743783]), 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: [5.60305147 5.59334536 5.59962163] Fitting Results: (array([ 5.62850696, -15.45939364, 55.32096945]), 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: [0.74357631 0.74357631 0.74357631] Fitting Results: (array([ 7.43576314e-01, -2.92640724e-09, 3.72759814e-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: [0.71632665 0.71672781 0.71689607] Fitting Results: (array([ 0.71711488, -0.0447151 , -0.09169763]), 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: [5.60305147 5.59334536 5.59962163] Fitting Results: (array([ 5.62260543, -7.93493919, 106.93577624]), 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: [0.74357631 0.74357631 0.74357631] Fitting Results: (array([ 7.43576314e-01, -2.06483158e-09, 9.93917786e-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: [0.71632665 0.71672781 0.71689607] Fitting Results: (array([ 0.71711814, -0.04683454, -0.24450034]), 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: [5.60305147 5.59334536 5.59962163] Fitting Results: (array([ 5.61880328, -5.46328696, 285.13097682]), 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: [[0.7435763142298197, 0.7435763142385632], [0.7435763142336652], [0.7435763142456271], [0.7435763142435698], [0.743576314242244]] Formation Energy Fits By Size: [[0.7171486992977769, 0.7171271923231727], [0.7171392402934469], [0.7171098158271346], [0.7171148764025757], [0.7171181367549179]] Relaxation Volume Fits By Size: [[5.5831619037021065, 5.608242869255843], [5.594192788619345], [5.628506960630385], [5.6226054277252775], [5.618803275804783]] [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" 0.7435763142385632 "source-unit" "eV" "source-std-uncert-value" 3.530964067977109e-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" 4.153699994087219 "source-unit" "angstrom" } "host-b" { "source-value" 4.153699994087219 "source-unit" "angstrom" } "host-c" { "source-value" 4.153699994087219 "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" 3.033071032700016 "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" 4.153699994087219 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.153699994087219 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.153699994087219 "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" 0.7171271923231727 "source-unit" "eV" "source-std-uncert-value" 3.935369537279973e-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" 4.153699994087219 "source-unit" "angstrom" } "host-b" { "source-value" 4.153699994087219 "source-unit" "angstrom" } "host-c" { "source-value" 4.153699994087219 "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" 3.033071032700016 "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" 4.153699994087219 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.153699994087219 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.153699994087219 "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" 5.608242869255843 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02031273890641454 } "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" 4.153699994087219 "source-unit" "angstrom" } "host-b" { "source-value" 4.153699994087219 "source-unit" "angstrom" } "host-c" { "source-value" 4.153699994087219 "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" ] } } ]