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: Ac fcc LennardJones612_UniversalShifted__MO_959249795837_002 [5.91361866891] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[23.65447468 0. 0. ] [ 0. 23.65447468 0. ] [ 0. 0. 23.65447468]] Unrelaxed Cell Vector: [23.65447467564, 0.0, 23.65447467564, 0.0, 0.0, 23.65447467564] Unrelaxed Cell Energy: -4794.40116177 Energy of Unrelaxed Cell With Vacancy: -4794.40116177 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:57:27 -4756.944903 1.3927 FIRE: 1 02:57:27 -4757.123098 0.5559 FIRE: 2 02:57:27 -4757.137225 0.5366 FIRE: 3 02:57:27 -4757.155350 0.4256 FIRE: 4 02:57:27 -4757.177915 0.2259 FIRE: 5 02:57:27 -4757.188545 0.0757 FIRE: 6 02:57:27 -4757.183498 0.2408 FIRE: 7 02:57:27 -4757.184438 0.2293 FIRE: 8 02:57:27 -4757.186117 0.2067 FIRE: 9 02:57:27 -4757.188180 0.1745 FIRE: 10 02:57:27 -4757.190195 0.1341 FIRE: 11 02:57:27 -4757.191756 0.0879 FIRE: 12 02:57:27 -4757.192584 0.0384 FIRE: 13 02:57:27 -4757.192657 0.0438 FIRE: 14 02:57:27 -4757.192671 0.0434 FIRE: 15 02:57:27 -4757.192699 0.0425 FIRE: 16 02:57:27 -4757.192740 0.0412 FIRE: 17 02:57:27 -4757.192791 0.0395 FIRE: 18 02:57:27 -4757.192851 0.0374 FIRE: 19 02:57:27 -4757.192919 0.0350 FIRE: 20 02:57:27 -4757.192990 0.0324 FIRE: 21 02:57:27 -4757.193072 0.0291 FIRE: 22 02:57:27 -4757.193161 0.0254 FIRE: 23 02:57:27 -4757.193256 0.0211 FIRE: 24 02:57:27 -4757.193351 0.0174 FIRE: 25 02:57:27 -4757.193445 0.0185 FIRE: 26 02:57:27 -4757.193535 0.0191 FIRE: 27 02:57:27 -4757.193624 0.0199 FIRE: 28 02:57:27 -4757.193718 0.0200 FIRE: 29 02:57:27 -4757.193819 0.0179 FIRE: 30 02:57:28 -4757.193921 0.0131 FIRE: 31 02:57:28 -4757.194003 0.0060 FIRE: 32 02:57:28 -4757.194030 0.0051 FIRE: 33 02:57:28 -4757.194031 0.0050 FIRE: 34 02:57:28 -4757.194032 0.0048 FIRE: 35 02:57:28 -4757.194033 0.0046 FIRE: 36 02:57:28 -4757.194035 0.0043 FIRE: 37 02:57:28 -4757.194037 0.0040 FIRE: 38 02:57:28 -4757.194038 0.0036 FIRE: 39 02:57:28 -4757.194040 0.0032 FIRE: 40 02:57:28 -4757.194042 0.0027 FIRE: 41 02:57:28 -4757.194044 0.0021 FIRE: 42 02:57:28 -4757.194046 0.0019 FIRE: 43 02:57:28 -4757.194047 0.0017 FIRE: 44 02:57:28 -4757.194049 0.0013 FIRE: 45 02:57:28 -4757.194050 0.0011 FIRE: 46 02:57:28 -4757.194050 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.478559 Iterations: 381 Function evaluations: 680 Current VFE: 18.4785586639 Energy of Supercell: -4794.40116177 Unrelaxed Cell Volume: 13235.486906 Current Relaxed Cell Volume: 13233.5297117 Current Relaxation Volume: 1.95719425404 Current Cell: [[ 2.36533086e+01 0.00000000e+00 0.00000000e+00] [ 7.96023083e-08 2.36533080e+01 0.00000000e+00] [ 5.68189067e-07 -8.22045261e-07 2.36533094e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:57:45 -4757.194474 0.0029 FIRE: 1 02:57:45 -4757.194474 0.0014 FIRE: 2 02:57:45 -4757.194475 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.478557 Iterations: 138 Function evaluations: 317 Current VFE: 18.4785572024 Energy of Supercell: -4794.40116177 Unrelaxed Cell Volume: 13235.486906 Current Relaxed Cell Volume: 13233.5263694 Current Relaxation Volume: 1.96053656418 Current Cell: [[ 2.36533073e+01 0.00000000e+00 0.00000000e+00] [ 8.19315317e-08 2.36533067e+01 0.00000000e+00] [ 5.84043216e-07 -8.18289665e-07 2.36533061e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:57:54 -4757.194475 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.478557 Iterations: 119 Function evaluations: 287 Step Time Energy fmax FIRE: 0 02:58:01 -4757.194475 0.0006 FIRE: 1 02:58:01 -4757.194475 0.0003 FIRE: 2 02:58:01 -4757.194475 0.0006 FIRE: 3 02:58:01 -4757.194475 0.0005 FIRE: 4 02:58:01 -4757.194475 0.0003 FIRE: 5 02:58:01 -4757.194475 0.0001 FIRE: 6 02:58:01 -4757.194475 0.0002 FIRE: 7 02:58:01 -4757.194475 0.0002 FIRE: 8 02:58:01 -4757.194475 0.0002 FIRE: 9 02:58:01 -4757.194475 0.0002 FIRE: 10 02:58:01 -4757.194475 0.0001 FIRE: 11 02:58:01 -4757.194475 0.0001 FIRE: 12 02:58:01 -4757.194475 0.0001 FIRE: 13 02:58:01 -4757.194475 0.0001 FIRE: 14 02:58:02 -4757.194475 0.0001 FIRE: 15 02:58:02 -4757.194475 0.0001 FIRE: 16 02:58:02 -4757.194475 0.0001 FIRE: 17 02:58:02 -4757.194475 0.0001 FIRE: 18 02:58:02 -4757.194475 0.0001 FIRE: 19 02:58:02 -4757.194475 0.0000 Optimization terminated successfully. Current function value: 18.478557 Iterations: 177 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 18.4785569175 Vacancy Formation Energy (unrelaxed): 18.7281295381 Unrelaxed Cell Volume: 13235.486906 Relaxed Cell Volume: 13233.5263694 Relaxation Volume: 1.96053656418 Relaxed Cell Vector: [23.653306841909412, 8.489517525183723e-08, 23.6533065150754, 5.882188404857233e-07, -8.180407382334265e-07, 23.653306084214574] Unrelaxed Cell Vector: [23.65447467564, 0.0, 23.65447467564, 0.0, 0.0, 23.65447467564] Relaxed Cell: [[ 2.36533068e+01 0.00000000e+00 0.00000000e+00] [ 8.48951753e-08 2.36533065e+01 0.00000000e+00] [ 5.88218840e-07 -8.18040738e-07 2.36533061e+01]] Unrelaxed Cell: [[23.65447468 0. 0. ] [ 0. 23.65447468 0. ] [ 0. 0. 23.65447468]] Supercell Size: 5 Unrelaxed Cell: [[29.56809334 0. 0. ] [ 0. 29.56809334 0. ] [ 0. 0. 29.56809334]] Unrelaxed Cell Vector: [29.56809334455, 0.0, 29.56809334455, 0.0, 0.0, 29.56809334455] Unrelaxed Cell Energy: -9364.06476907 Energy of Unrelaxed Cell With Vacancy: -9364.06476907 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:58:12 -9326.608510 1.3927 FIRE: 1 02:58:12 -9326.786731 0.5559 FIRE: 2 02:58:12 -9326.800962 0.5365 FIRE: 3 02:58:12 -9326.819106 0.4256 FIRE: 4 02:58:12 -9326.841705 0.2258 FIRE: 5 02:58:12 -9326.852347 0.0757 FIRE: 6 02:58:12 -9326.847203 0.2408 FIRE: 7 02:58:12 -9326.848135 0.2292 FIRE: 8 02:58:12 -9326.849802 0.2067 FIRE: 9 02:58:12 -9326.851854 0.1744 FIRE: 10 02:58:12 -9326.853871 0.1341 FIRE: 11 02:58:12 -9326.855455 0.0878 FIRE: 12 02:58:12 -9326.856336 0.0385 FIRE: 13 02:58:12 -9326.856496 0.0426 FIRE: 14 02:58:12 -9326.856511 0.0422 FIRE: 15 02:58:12 -9326.856542 0.0413 FIRE: 16 02:58:12 -9326.856586 0.0400 FIRE: 17 02:58:12 -9326.856643 0.0384 FIRE: 18 02:58:12 -9326.856710 0.0364 FIRE: 19 02:58:12 -9326.856785 0.0341 FIRE: 20 02:58:12 -9326.856866 0.0315 FIRE: 21 02:58:12 -9326.856959 0.0284 FIRE: 22 02:58:12 -9326.857063 0.0249 FIRE: 23 02:58:12 -9326.857177 0.0211 FIRE: 24 02:58:12 -9326.857296 0.0180 FIRE: 25 02:58:12 -9326.857420 0.0193 FIRE: 26 02:58:12 -9326.857548 0.0202 FIRE: 27 02:58:12 -9326.857684 0.0205 FIRE: 28 02:58:12 -9326.857832 0.0199 FIRE: 29 02:58:12 -9326.857996 0.0181 FIRE: 30 02:58:12 -9326.858167 0.0143 FIRE: 31 02:58:12 -9326.858318 0.0091 FIRE: 32 02:58:12 -9326.858412 0.0052 FIRE: 33 02:58:12 -9326.858435 0.0097 FIRE: 34 02:58:12 -9326.858438 0.0093 FIRE: 35 02:58:12 -9326.858443 0.0086 FIRE: 36 02:58:12 -9326.858450 0.0076 FIRE: 37 02:58:12 -9326.858458 0.0063 FIRE: 38 02:58:12 -9326.858465 0.0048 FIRE: 39 02:58:12 -9326.858472 0.0032 FIRE: 40 02:58:12 -9326.858477 0.0026 FIRE: 41 02:58:12 -9326.858481 0.0024 FIRE: 42 02:58:13 -9326.858485 0.0029 FIRE: 43 02:58:13 -9326.858488 0.0035 FIRE: 44 02:58:13 -9326.858493 0.0036 FIRE: 45 02:58:13 -9326.858499 0.0036 FIRE: 46 02:58:13 -9326.858505 0.0029 FIRE: 47 02:58:13 -9326.858509 0.0013 FIRE: 48 02:58:13 -9326.858508 0.0029 FIRE: 49 02:58:13 -9326.858508 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.477913 Iterations: 216 Function evaluations: 435 Current VFE: 18.477912954 Energy of Supercell: -9364.06476907 Unrelaxed Cell Volume: 25850.5603633 Current Relaxed Cell Volume: 25848.6037644 Current Relaxation Volume: 1.95659887417 Current Cell: [[ 2.95673479e+01 0.00000000e+00 0.00000000e+00] [-1.19656913e-07 2.95673472e+01 0.00000000e+00] [ 2.95545036e-07 9.21705872e-07 2.95673470e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:58:34 -9326.858727 0.0026 FIRE: 1 02:58:34 -9326.858729 0.0013 FIRE: 2 02:58:34 -9326.858730 0.0014 FIRE: 3 02:58:34 -9326.858730 0.0011 FIRE: 4 02:58:34 -9326.858731 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.477909 Iterations: 141 Function evaluations: 319 Current VFE: 18.4779086094 Energy of Supercell: -9364.06476907 Unrelaxed Cell Volume: 25850.5603633 Current Relaxed Cell Volume: 25848.6009111 Current Relaxation Volume: 1.95945219572 Current Cell: [[ 2.95673462e+01 0.00000000e+00 0.00000000e+00] [-1.20225955e-07 2.95673459e+01 0.00000000e+00] [ 3.04760228e-07 9.16407119e-07 2.95673467e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:58:47 -9326.858731 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.477909 Iterations: 106 Function evaluations: 270 Step Time Energy fmax FIRE: 0 02:59:01 -9326.858731 0.0006 FIRE: 1 02:59:01 -9326.858731 0.0004 FIRE: 2 02:59:01 -9326.858731 0.0006 FIRE: 3 02:59:01 -9326.858732 0.0003 FIRE: 4 02:59:01 -9326.858732 0.0003 FIRE: 5 02:59:01 -9326.858732 0.0002 FIRE: 6 02:59:01 -9326.858732 0.0001 FIRE: 7 02:59:01 -9326.858732 0.0001 FIRE: 8 02:59:01 -9326.858732 0.0001 FIRE: 9 02:59:01 -9326.858732 0.0001 FIRE: 10 02:59:01 -9326.858732 0.0001 FIRE: 11 02:59:01 -9326.858732 0.0001 FIRE: 12 02:59:01 -9326.858732 0.0001 FIRE: 13 02:59:01 -9326.858732 0.0001 FIRE: 14 02:59:01 -9326.858732 0.0001 FIRE: 15 02:59:01 -9326.858732 0.0001 FIRE: 16 02:59:01 -9326.858732 0.0001 FIRE: 17 02:59:01 -9326.858732 0.0000 FIRE: 18 02:59:01 -9326.858732 0.0000 FIRE: 19 02:59:01 -9326.858732 0.0000 Optimization terminated successfully. Current function value: 18.477908 Iterations: 172 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 18.477907655 Vacancy Formation Energy (unrelaxed): 18.7281295382 Unrelaxed Cell Volume: 25850.5603633 Relaxed Cell Volume: 25848.6009111 Relaxation Volume: 1.95945219572 Relaxed Cell Vector: [29.567345995869516, -1.2105465770429203e-07, 29.567345849813897, 3.119308108487716e-07, 9.210097282329279e-07, 29.567346184079025] Unrelaxed Cell Vector: [29.56809334455, 0.0, 29.56809334455, 0.0, 0.0, 29.56809334455] Relaxed Cell: [[ 2.95673460e+01 0.00000000e+00 0.00000000e+00] [-1.21054658e-07 2.95673458e+01 0.00000000e+00] [ 3.11930811e-07 9.21009728e-07 2.95673462e+01]] Unrelaxed Cell: [[29.56809334 0. 0. ] [ 0. 29.56809334 0. ] [ 0. 0. 29.56809334]] Supercell Size: 6 Unrelaxed Cell: [[35.48171201 0. 0. ] [ 0. 35.48171201 0. ] [ 0. 0. 35.48171201]] Unrelaxed Cell Vector: [35.48171201346, 0.0, 35.48171201346, 0.0, 0.0, 35.48171201346] Unrelaxed Cell Energy: -16181.103921 Energy of Unrelaxed Cell With Vacancy: -16181.103921 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:59:19 -16143.647662 1.3927 FIRE: 1 02:59:19 -16143.825883 0.5559 FIRE: 2 02:59:19 -16143.840113 0.5365 FIRE: 3 02:59:19 -16143.858258 0.4256 FIRE: 4 02:59:19 -16143.880859 0.2258 FIRE: 5 02:59:19 -16143.891507 0.0758 FIRE: 6 02:59:19 -16143.886376 0.2408 FIRE: 7 02:59:19 -16143.887308 0.2292 FIRE: 8 02:59:19 -16143.888976 0.2067 FIRE: 9 02:59:19 -16143.891030 0.1744 FIRE: 10 02:59:19 -16143.893046 0.1341 FIRE: 11 02:59:19 -16143.894627 0.0878 FIRE: 12 02:59:19 -16143.895502 0.0384 FIRE: 13 02:59:19 -16143.895651 0.0426 FIRE: 14 02:59:19 -16143.895666 0.0422 FIRE: 15 02:59:19 -16143.895696 0.0413 FIRE: 16 02:59:19 -16143.895740 0.0401 FIRE: 17 02:59:19 -16143.895796 0.0384 FIRE: 18 02:59:19 -16143.895863 0.0364 FIRE: 19 02:59:19 -16143.895937 0.0341 FIRE: 20 02:59:19 -16143.896017 0.0315 FIRE: 21 02:59:19 -16143.896110 0.0284 FIRE: 22 02:59:19 -16143.896214 0.0249 FIRE: 23 02:59:19 -16143.896327 0.0210 FIRE: 24 02:59:19 -16143.896446 0.0179 FIRE: 25 02:59:19 -16143.896571 0.0191 FIRE: 26 02:59:19 -16143.896701 0.0200 FIRE: 27 02:59:19 -16143.896841 0.0203 FIRE: 28 02:59:19 -16143.896995 0.0199 FIRE: 29 02:59:19 -16143.897169 0.0182 FIRE: 30 02:59:19 -16143.897353 0.0142 FIRE: 31 02:59:19 -16143.897527 0.0091 FIRE: 32 02:59:19 -16143.897656 0.0057 FIRE: 33 02:59:19 -16143.897723 0.0095 FIRE: 34 02:59:19 -16143.897749 0.0135 FIRE: 35 02:59:19 -16143.897754 0.0130 FIRE: 36 02:59:19 -16143.897763 0.0119 FIRE: 37 02:59:19 -16143.897775 0.0103 FIRE: 38 02:59:19 -16143.897788 0.0083 FIRE: 39 02:59:19 -16143.897800 0.0060 FIRE: 40 02:59:19 -16143.897810 0.0036 FIRE: 41 02:59:19 -16143.897818 0.0029 FIRE: 42 02:59:20 -16143.897825 0.0040 FIRE: 43 02:59:20 -16143.897832 0.0049 FIRE: 44 02:59:20 -16143.897840 0.0050 FIRE: 45 02:59:20 -16143.897849 0.0045 FIRE: 46 02:59:20 -16143.897858 0.0037 FIRE: 47 02:59:20 -16143.897865 0.0020 FIRE: 48 02:59:20 -16143.897866 0.0032 FIRE: 49 02:59:20 -16143.897866 0.0031 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.477799 Iterations: 331 Function evaluations: 605 Current VFE: 18.4777988894 Energy of Supercell: -16181.103921 Unrelaxed Cell Volume: 44669.7683077 Current Relaxed Cell Volume: 44667.8118335 Current Relaxation Volume: 1.95647427191 Current Cell: [[ 3.54811934e+01 0.00000000e+00 0.00000000e+00] [-1.24509352e-07 3.54811940e+01 0.00000000e+00] [-4.53161936e-07 1.09015164e-06 3.54811946e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:00:07 -16143.897993 0.0029 FIRE: 1 03:00:07 -16143.897997 0.0014 FIRE: 2 03:00:07 -16143.898000 0.0017 FIRE: 3 03:00:07 -16143.898003 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.477789 Iterations: 142 Function evaluations: 331 Current VFE: 18.4777889084 Energy of Supercell: -16181.103921 Unrelaxed Cell Volume: 44669.7683077 Current Relaxed Cell Volume: 44667.8089193 Current Relaxation Volume: 1.95938846421 Current Cell: [[ 3.54811931e+01 0.00000000e+00 0.00000000e+00] [-1.26591878e-07 3.54811930e+01 0.00000000e+00] [-4.59421254e-07 1.10425465e-06 3.54811936e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:00:41 -16143.898003 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.477789 Iterations: 116 Function evaluations: 280 Step Time Energy fmax FIRE: 0 03:01:11 -16143.898003 0.0009 FIRE: 1 03:01:11 -16143.898003 0.0004 FIRE: 2 03:01:11 -16143.898004 0.0010 FIRE: 3 03:01:12 -16143.898005 0.0008 FIRE: 4 03:01:12 -16143.898006 0.0006 FIRE: 5 03:01:12 -16143.898006 0.0009 FIRE: 6 03:01:12 -16143.898006 0.0002 FIRE: 7 03:01:12 -16143.898006 0.0002 FIRE: 8 03:01:12 -16143.898006 0.0001 FIRE: 9 03:01:12 -16143.898006 0.0001 FIRE: 10 03:01:12 -16143.898006 0.0001 FIRE: 11 03:01:12 -16143.898006 0.0001 FIRE: 12 03:01:12 -16143.898006 0.0001 FIRE: 13 03:01:12 -16143.898006 0.0001 FIRE: 14 03:01:12 -16143.898006 0.0001 FIRE: 15 03:01:12 -16143.898006 0.0000 FIRE: 16 03:01:12 -16143.898006 0.0000 FIRE: 17 03:01:12 -16143.898006 0.0000 FIRE: 18 03:01:12 -16143.898006 0.0000 FIRE: 19 03:01:12 -16143.898006 0.0000 Optimization terminated successfully. Current function value: 18.477785 Iterations: 174 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 18.4777853111 Vacancy Formation Energy (unrelaxed): 18.7281295382 Unrelaxed Cell Volume: 44669.7683077 Relaxed Cell Volume: 44667.8089193 Relaxation Volume: 1.95938846421 Relaxed Cell Vector: [35.48119307621323, -1.265904574023614e-07, 35.48119301710716, -4.824067960400304e-07, 1.1042399051441527e-06, 35.481193560099825] Unrelaxed Cell Vector: [35.48171201346, 0.0, 35.48171201346, 0.0, 0.0, 35.48171201346] Relaxed Cell: [[ 3.54811931e+01 0.00000000e+00 0.00000000e+00] [-1.26590457e-07 3.54811930e+01 0.00000000e+00] [-4.82406796e-07 1.10423991e-06 3.54811936e+01]] Unrelaxed Cell: [[35.48171201 0. 0. ] [ 0. 35.48171201 0. ] [ 0. 0. 35.48171201]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [18.72812953808534, 18.728129538201756, 18.72812953819448] Formation Energy By Size: [18.478556917496462, 18.477907655003946, 18.477785311066327] Relaxation Volume By Size: [1.9605365641800745, 1.95945219571513, 1.9593884642090416] [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: [18.72812954 18.72812954] Fitting Results: (array([ 1.87281295e+01, -1.52672703e-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: [18.47855692 18.47790766] Fitting Results: (array([18.47722646, 0.08514918]), 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: [1.96053656 1.9594522 ] Fitting Results: (array([1.9583145 , 0.14221226]), 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: [18.72812954 18.72812954] Fitting Results: (array([1.87281295e+01, 2.15857002e-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: [18.47790766 18.47778531] Fitting Results: (array([18.47761726, 0.03629985]), 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: [1.9594522 1.95938846] Fitting Results: (array([1.95930092, 0.01890935]), 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: [18.72812954 18.72812954 18.72812954] Fitting Results: (array([ 1.87281295e+01, -1.08358449e-08]), array([1.05334422e-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: [18.47855692 18.47790766 18.47778531] Fitting Results: (array([18.47739834, 0.0727269 ]), array([8.27731252e-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: [1.96053656 1.9594522 1.95938846] Fitting Results: (array([1.95874834, 0.11085658]), array([5.27374085e-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: [18.72812954 18.72812954 18.72812954] Fitting Results: (array([ 1.87281295e+01, 7.77366414e-08, -3.07492557e-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: [18.47855692 18.47790766 18.47778531] Fitting Results: (array([18.477933 , -0.1755626 , 0.86197392]), 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: [1.96053656 1.9594522 1.95938846] Fitting Results: (array([ 1.9600979 , -0.51586272, 2.17574925]), 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: [18.72812954 18.72812954 18.72812954] Fitting Results: (array([ 1.87281295e+01, 3.59131927e-08, -5.94385015e-07]), 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: [18.47855692 18.47790766 18.47778531] Fitting Results: (array([18.47784104, -0.05832165, 1.66620092]), 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: [1.96053656 1.9594522 1.95938846] Fitting Results: (array([ 1.95986579, -0.21992926, 4.20573676]), 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: [18.72812954 18.72812954 18.72812954] Fitting Results: (array([ 1.87281295e+01, 2.21749180e-08, -1.58485388e-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: [18.47855692 18.47790766 18.47778531] Fitting Results: (array([18.4777818 , -0.01981003, 4.44271799]), 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: [1.96053656 1.9594522 1.95938846] Fitting Results: (array([ 1.95971626, -0.12272027, 11.21407516]), 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([18.72812953832388, 18.72812953818449]) list([18.72812953826258]) list([18.72812953807186]) list([18.72812953810466]) list([18.72812953812578])] Formation Energy Fits By Size: [list([18.477226461569163, 18.477617256206962]) list([18.47739833735547]) list([18.47793299756995]) list([18.47784104387666]) list([18.477781801317605])] Relaxation Volume Fits By Size: [list([1.9583144976535476, 1.9593009209314476]) list([1.9587483374766161]) list([1.9600978986791537]) list([1.9598657940011897]) list([1.9597162570484563])] [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" 18.72812953818449 "source-unit" "eV" "source-std-uncert-value" 3.597309843770371e-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" 5.91361866891 "source-unit" "angstrom" } "host-b" { "source-value" 5.91361866891 "source-unit" "angstrom" } "host-c" { "source-value" 5.91361866891 "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" [ "Ac" ] } "reservoir-cohesive-potential-energy" { "source-value" 18.728129538168883 "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" 5.91361866891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.91361866891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.91361866891 "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" [ "Ac" ] } } { "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" 18.477617256206962 "source-unit" "eV" "source-std-uncert-value" 0.0003157618547900163 } "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" 5.91361866891 "source-unit" "angstrom" } "host-b" { "source-value" 5.91361866891 "source-unit" "angstrom" } "host-c" { "source-value" 5.91361866891 "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" [ "Ac" ] } "reservoir-cohesive-potential-energy" { "source-value" 18.728129538168883 "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" 5.91361866891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.91361866891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.91361866891 "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" [ "Ac" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.9593009209314476 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0007969781625202289 } "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" 5.91361866891 "source-unit" "angstrom" } "host-b" { "source-value" 5.91361866891 "source-unit" "angstrom" } "host-c" { "source-value" 5.91361866891 "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" [ "Ac" ] } } ]