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: Na bcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.6542743295399998] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[18.27137165 0. 0. ] [ 0. 18.27137165 0. ] [ 0. 0. 18.27137165]] Unrelaxed Cell Vector: [18.2713716477, 0.0, 18.2713716477, 0.0, 0.0, 18.2713716477] Unrelaxed Cell Energy: -1466.11052341 Energy of Unrelaxed Cell With Vacancy: -1466.11052341 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:11:58 -1454.381639 1.2401 FIRE: 1 00:11:58 -1454.517255 1.0583 FIRE: 2 00:11:58 -1454.724337 0.7783 FIRE: 3 00:11:58 -1454.946876 0.5065 FIRE: 4 00:11:58 -1455.169432 0.4699 FIRE: 5 00:11:58 -1455.388345 0.3649 FIRE: 6 00:11:58 -1455.595811 0.2752 FIRE: 7 00:11:58 -1455.786074 0.2376 FIRE: 8 00:11:58 -1455.970643 0.1904 FIRE: 9 00:11:58 -1456.125148 0.1764 FIRE: 10 00:11:58 -1456.208983 0.2079 FIRE: 11 00:11:58 -1456.217798 0.1782 FIRE: 12 00:11:58 -1456.225517 0.1658 FIRE: 13 00:11:58 -1456.238539 0.1425 FIRE: 14 00:11:58 -1456.253281 0.1111 FIRE: 15 00:11:58 -1456.266834 0.0785 FIRE: 16 00:11:58 -1456.277902 0.0813 FIRE: 17 00:11:58 -1456.286334 0.0930 FIRE: 18 00:11:58 -1456.292189 0.0857 FIRE: 19 00:11:58 -1456.295627 0.0816 FIRE: 20 00:11:58 -1456.296303 0.0586 FIRE: 21 00:11:58 -1456.296640 0.0568 FIRE: 22 00:11:58 -1456.297265 0.0531 FIRE: 23 00:11:58 -1456.298090 0.0480 FIRE: 24 00:11:58 -1456.299008 0.0416 FIRE: 25 00:11:58 -1456.299917 0.0345 FIRE: 26 00:11:58 -1456.300738 0.0271 FIRE: 27 00:11:58 -1456.301425 0.0221 FIRE: 28 00:11:58 -1456.302011 0.0192 FIRE: 29 00:11:58 -1456.302442 0.0173 FIRE: 30 00:11:58 -1456.302659 0.0177 FIRE: 31 00:11:58 -1456.302632 0.0208 FIRE: 32 00:11:58 -1456.302648 0.0203 FIRE: 33 00:11:58 -1456.302680 0.0195 FIRE: 34 00:11:58 -1456.302724 0.0182 FIRE: 35 00:11:58 -1456.302779 0.0166 FIRE: 36 00:11:58 -1456.302841 0.0147 FIRE: 37 00:11:58 -1456.302905 0.0127 FIRE: 38 00:11:58 -1456.302970 0.0114 FIRE: 39 00:11:58 -1456.303038 0.0099 FIRE: 40 00:11:58 -1456.303105 0.0082 FIRE: 41 00:11:58 -1456.303166 0.0089 FIRE: 42 00:11:58 -1456.303215 0.0090 FIRE: 43 00:11:58 -1456.303249 0.0082 FIRE: 44 00:11:58 -1456.303269 0.0092 FIRE: 45 00:11:58 -1456.303281 0.0103 FIRE: 46 00:11:58 -1456.303295 0.0102 FIRE: 47 00:11:58 -1456.303318 0.0086 FIRE: 48 00:11:58 -1456.303351 0.0071 FIRE: 49 00:11:58 -1456.303387 0.0052 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -48.7244650667 Energy of Supercell: -1466.11052341 Unrelaxed Cell Volume: 6099.76992491 Current Relaxed Cell Volume: 5973.6961096 Current Relaxation Volume: 126.073815317 Current Cell: [[ 2.25988068e+01 0.00000000e+00 0.00000000e+00] [-1.38655332e-03 1.62584402e+01 0.00000000e+00] [-1.30354509e-05 -6.65149182e-04 1.62584350e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:12:17 -1508.970546 7.8290 FIRE: 1 00:12:17 -1513.119431 4.0962 FIRE: 2 00:12:17 -1515.742919 2.5312 FIRE: 3 00:12:17 -1517.444420 2.0292 FIRE: 4 00:12:18 -1518.539163 1.4159 FIRE: 5 00:12:18 -1519.179872 1.2206 FIRE: 6 00:12:18 -1519.440346 1.1016 FIRE: 7 00:12:18 -1519.531291 1.0289 FIRE: 8 00:12:18 -1519.686591 0.8915 FIRE: 9 00:12:18 -1519.862856 0.7063 FIRE: 10 00:12:18 -1520.015522 0.5077 FIRE: 11 00:12:18 -1520.114809 0.3771 FIRE: 12 00:12:18 -1520.157516 0.4196 FIRE: 13 00:12:18 -1520.165218 0.5545 FIRE: 14 00:12:18 -1520.169219 0.5452 FIRE: 15 00:12:18 -1520.176911 0.5268 FIRE: 16 00:12:18 -1520.187706 0.4997 FIRE: 17 00:12:18 -1520.200793 0.4648 FIRE: 18 00:12:18 -1520.215220 0.4229 FIRE: 19 00:12:18 -1520.229994 0.3754 FIRE: 20 00:12:18 -1520.244183 0.3238 FIRE: 21 00:12:18 -1520.258271 0.2649 FIRE: 22 00:12:18 -1520.271127 0.2025 FIRE: 23 00:12:18 -1520.281819 0.2059 FIRE: 24 00:12:18 -1520.290207 0.2439 FIRE: 25 00:12:18 -1520.297289 0.2646 FIRE: 26 00:12:18 -1520.304783 0.2622 FIRE: 27 00:12:18 -1520.314125 0.2327 FIRE: 28 00:12:18 -1520.325314 0.1750 FIRE: 29 00:12:18 -1520.336124 0.1121 FIRE: 30 00:12:18 -1520.342580 0.0880 FIRE: 31 00:12:18 -1520.341847 0.0927 FIRE: 32 00:12:18 -1520.342278 0.0891 FIRE: 33 00:12:18 -1520.343064 0.0819 FIRE: 34 00:12:18 -1520.344072 0.0716 FIRE: 35 00:12:18 -1520.345134 0.0587 FIRE: 36 00:12:18 -1520.346089 0.0486 FIRE: 37 00:12:18 -1520.346815 0.0394 FIRE: 38 00:12:18 -1520.347269 0.0302 FIRE: 39 00:12:18 -1520.347524 0.0325 FIRE: 40 00:12:18 -1520.347682 0.0395 FIRE: 41 00:12:18 -1520.347900 0.0412 FIRE: 42 00:12:18 -1520.348293 0.0365 FIRE: 43 00:12:18 -1520.348837 0.0246 FIRE: 44 00:12:18 -1520.349308 0.0170 FIRE: 45 00:12:18 -1520.349387 0.0161 FIRE: 46 00:12:18 -1520.349402 0.0154 FIRE: 47 00:12:18 -1520.349429 0.0142 FIRE: 48 00:12:18 -1520.349466 0.0125 FIRE: 49 00:12:18 -1520.349505 0.0104 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -60.893178 Iterations: 369 Function evaluations: 674 Current VFE: -60.8931782839 Energy of Supercell: -1466.11052341 Unrelaxed Cell Volume: 6099.76992491 Current Relaxed Cell Volume: 5948.19321228 Current Relaxation Volume: 151.576712631 Current Cell: [[ 2.28250991e+01 0.00000000e+00 0.00000000e+00] [-1.49439582e-04 1.61430726e+01 0.00000000e+00] [-1.58829892e-05 -1.09471172e-03 1.61430724e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:12:31 -1521.139260 0.1888 FIRE: 1 00:12:31 -1521.141154 0.1508 FIRE: 2 00:12:31 -1521.143545 0.0878 FIRE: 3 00:12:31 -1521.145265 0.0587 FIRE: 4 00:12:31 -1521.146190 0.0558 FIRE: 5 00:12:31 -1521.146493 0.0618 FIRE: 6 00:12:31 -1521.146592 0.0586 FIRE: 7 00:12:31 -1521.146768 0.0526 FIRE: 8 00:12:31 -1521.146985 0.0441 FIRE: 9 00:12:31 -1521.147199 0.0337 FIRE: 10 00:12:31 -1521.147371 0.0223 FIRE: 11 00:12:31 -1521.147478 0.0109 FIRE: 12 00:12:31 -1521.147520 0.0106 FIRE: 13 00:12:31 -1521.147517 0.0199 FIRE: 14 00:12:31 -1521.147521 0.0196 FIRE: 15 00:12:31 -1521.147528 0.0190 FIRE: 16 00:12:31 -1521.147539 0.0182 FIRE: 17 00:12:31 -1521.147552 0.0171 FIRE: 18 00:12:31 -1521.147567 0.0157 FIRE: 19 00:12:31 -1521.147582 0.0142 FIRE: 20 00:12:31 -1521.147597 0.0124 FIRE: 21 00:12:31 -1521.147613 0.0103 FIRE: 22 00:12:31 -1521.147627 0.0079 FIRE: 23 00:12:31 -1521.147639 0.0051 FIRE: 24 00:12:31 -1521.147649 0.0048 FIRE: 25 00:12:31 -1521.147656 0.0064 FIRE: 26 00:12:31 -1521.147662 0.0075 FIRE: 27 00:12:31 -1521.147669 0.0080 FIRE: 28 00:12:31 -1521.147678 0.0077 FIRE: 29 00:12:31 -1521.147689 0.0064 FIRE: 30 00:12:31 -1521.147699 0.0041 FIRE: 31 00:12:31 -1521.147704 0.0015 FIRE: 32 00:12:31 -1521.147704 0.0014 FIRE: 33 00:12:31 -1521.147704 0.0013 FIRE: 34 00:12:31 -1521.147705 0.0012 FIRE: 35 00:12:31 -1521.147705 0.0012 FIRE: 36 00:12:31 -1521.147706 0.0012 FIRE: 37 00:12:31 -1521.147706 0.0011 FIRE: 38 00:12:31 -1521.147707 0.0010 FIRE: 39 00:12:31 -1521.147707 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -60.901725 Iterations: 412 Function evaluations: 737 Current VFE: -60.9017250197 Energy of Supercell: -1466.11052341 Unrelaxed Cell Volume: 6099.76992491 Current Relaxed Cell Volume: 5948.17077663 Current Relaxation Volume: 151.599148286 Current Cell: [[ 2.28279767e+01 0.00000000e+00 0.00000000e+00] [-2.21942746e-06 1.61420245e+01 0.00000000e+00] [-3.31333654e-05 -1.42664483e-05 1.61420246e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 00:12:46 -1521.147806 0.0012 FIRE: 1 00:12:46 -1521.147806 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -60.901725 Iterations: 170 Function evaluations: 359 Current VFE: -60.9017252014 Energy of Supercell: -1466.11052341 Unrelaxed Cell Volume: 6099.76992491 Current Relaxed Cell Volume: 5948.17078642 Current Relaxation Volume: 151.599138497 Current Cell: [[ 2.28279788e+01 0.00000000e+00 0.00000000e+00] [-3.78886310e-06 1.61420236e+01 0.00000000e+00] [-5.42242794e-07 -1.43328127e-05 1.61420241e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 00:12:52 -1521.147807 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -60.901725 Iterations: 126 Function evaluations: 290 Step Time Energy fmax FIRE: 0 00:12:57 -1521.147807 0.0010 FIRE: 1 00:12:57 -1521.147807 0.0008 FIRE: 2 00:12:57 -1521.147807 0.0005 FIRE: 3 00:12:57 -1521.147807 0.0002 FIRE: 4 00:12:57 -1521.147807 0.0002 FIRE: 5 00:12:57 -1521.147807 0.0002 FIRE: 6 00:12:57 -1521.147807 0.0002 FIRE: 7 00:12:57 -1521.147807 0.0002 FIRE: 8 00:12:57 -1521.147807 0.0002 FIRE: 9 00:12:57 -1521.147807 0.0001 FIRE: 10 00:12:57 -1521.147807 0.0001 FIRE: 11 00:12:57 -1521.147807 0.0001 FIRE: 12 00:12:57 -1521.147807 0.0001 FIRE: 13 00:12:57 -1521.147807 0.0001 FIRE: 14 00:12:57 -1521.147807 0.0001 FIRE: 15 00:12:57 -1521.147807 0.0001 FIRE: 16 00:12:57 -1521.147807 0.0001 FIRE: 17 00:12:57 -1521.147807 0.0001 FIRE: 18 00:12:57 -1521.147807 0.0001 FIRE: 19 00:12:57 -1521.147807 0.0001 Optimization terminated successfully. Current function value: -60.901726 Iterations: 186 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -60.9017255868 Vacancy Formation Energy (unrelaxed): 5.86444209363 Unrelaxed Cell Volume: 6099.76992491 Relaxed Cell Volume: 5948.17078642 Relaxation Volume: 151.599138497 Relaxed Cell Vector: [22.827991313190452, -3.876270043655658e-06, 16.142018895040273, -5.547201117792264e-07, -1.3890712794116016e-05, 16.14201944380695] Unrelaxed Cell Vector: [18.2713716477, 0.0, 18.2713716477, 0.0, 0.0, 18.2713716477] Relaxed Cell: [[ 2.28279913e+01 0.00000000e+00 0.00000000e+00] [-3.87627004e-06 1.61420189e+01 0.00000000e+00] [-5.54720112e-07 -1.38907128e-05 1.61420194e+01]] Unrelaxed Cell: [[18.27137165 0. 0. ] [ 0. 18.27137165 0. ] [ 0. 0. 18.27137165]] Supercell Size: 6 Unrelaxed Cell: [[21.92564598 0. 0. ] [ 0. 21.92564598 0. ] [ 0. 0. 21.92564598]] Unrelaxed Cell Vector: [21.92564597724, 0.0, 21.92564597724, 0.0, 0.0, 21.92564597724] Unrelaxed Cell Energy: -2533.43898444 Energy of Unrelaxed Cell With Vacancy: -2533.43898444 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:13:03 -2521.710100 1.2401 FIRE: 1 00:13:03 -2521.845718 1.0583 FIRE: 2 00:13:03 -2522.052802 0.7783 FIRE: 3 00:13:03 -2522.275335 0.5065 FIRE: 4 00:13:03 -2522.497864 0.4700 FIRE: 5 00:13:03 -2522.716721 0.3651 FIRE: 6 00:13:03 -2522.924127 0.2762 FIRE: 7 00:13:03 -2523.114775 0.2394 FIRE: 8 00:13:03 -2523.304884 0.1954 FIRE: 9 00:13:03 -2523.493112 0.2037 FIRE: 10 00:13:03 -2523.672060 0.2154 FIRE: 11 00:13:03 -2523.842915 0.2082 FIRE: 12 00:13:03 -2523.981540 0.1883 FIRE: 13 00:13:03 -2524.063325 0.1322 FIRE: 14 00:13:03 -2524.082625 0.1646 FIRE: 15 00:13:03 -2524.094295 0.1445 FIRE: 16 00:13:03 -2524.112895 0.1087 FIRE: 17 00:13:03 -2524.132357 0.0738 FIRE: 18 00:13:03 -2524.148809 0.0602 FIRE: 19 00:13:03 -2524.161125 0.0762 FIRE: 20 00:13:03 -2524.169398 0.0823 FIRE: 21 00:13:03 -2524.174490 0.0662 FIRE: 22 00:13:03 -2524.178207 0.0539 FIRE: 23 00:13:03 -2524.180988 0.0502 FIRE: 24 00:13:03 -2524.181527 0.0455 FIRE: 25 00:13:03 -2524.182488 0.0364 FIRE: 26 00:13:03 -2524.183672 0.0285 FIRE: 27 00:13:03 -2524.184866 0.0233 FIRE: 28 00:13:03 -2524.185904 0.0229 FIRE: 29 00:13:03 -2524.186702 0.0227 FIRE: 30 00:13:03 -2524.187257 0.0239 FIRE: 31 00:13:03 -2524.187631 0.0264 FIRE: 32 00:13:03 -2524.187801 0.0230 FIRE: 33 00:13:03 -2524.187822 0.0225 FIRE: 34 00:13:03 -2524.187863 0.0215 FIRE: 35 00:13:03 -2524.187919 0.0201 FIRE: 36 00:13:03 -2524.187988 0.0182 FIRE: 37 00:13:03 -2524.188062 0.0160 FIRE: 38 00:13:03 -2524.188138 0.0135 FIRE: 39 00:13:03 -2524.188211 0.0109 FIRE: 40 00:13:03 -2524.188284 0.0099 FIRE: 41 00:13:03 -2524.188355 0.0100 FIRE: 42 00:13:03 -2524.188420 0.0094 FIRE: 43 00:13:03 -2524.188477 0.0081 FIRE: 44 00:13:03 -2524.188528 0.0057 FIRE: 45 00:13:03 -2524.188571 0.0038 FIRE: 46 00:13:03 -2524.188605 0.0036 FIRE: 47 00:13:03 -2524.188629 0.0053 FIRE: 48 00:13:03 -2524.188647 0.0079 FIRE: 49 00:13:03 -2524.188669 0.0082 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -85.5189285673 Energy of Supercell: -2533.43898444 Unrelaxed Cell Volume: 10540.4024303 Current Relaxed Cell Volume: 10333.3583238 Current Relaxation Volume: 207.044106404 Current Cell: [[ 2.70979630e+01 0.00000000e+00 0.00000000e+00] [-3.74570963e-04 1.95277597e+01 0.00000000e+00] [-3.33474059e-04 -5.32931054e-03 1.95277597e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:13:34 -2613.093471 10.0563 FIRE: 1 00:13:34 -2619.132709 5.6203 FIRE: 2 00:13:35 -2623.441140 3.0689 FIRE: 3 00:13:35 -2626.686085 2.7071 FIRE: 4 00:13:35 -2629.211163 2.4347 FIRE: 5 00:13:35 -2631.176999 2.0503 FIRE: 6 00:13:35 -2632.652052 1.5513 FIRE: 7 00:13:35 -2633.669398 1.1239 FIRE: 8 00:13:35 -2634.263161 1.2216 FIRE: 9 00:13:35 -2634.475015 1.5801 FIRE: 10 00:13:35 -2634.628371 1.3801 FIRE: 11 00:13:35 -2634.878828 1.0185 FIRE: 12 00:13:35 -2635.140804 0.5670 FIRE: 13 00:13:35 -2635.338242 0.4830 FIRE: 14 00:13:35 -2635.436616 0.4616 FIRE: 15 00:13:35 -2635.453489 0.4146 FIRE: 16 00:13:35 -2635.459144 0.4054 FIRE: 17 00:13:35 -2635.469924 0.3874 FIRE: 18 00:13:35 -2635.484833 0.3617 FIRE: 19 00:13:35 -2635.502552 0.3299 FIRE: 20 00:13:35 -2635.521609 0.2938 FIRE: 21 00:13:35 -2635.540584 0.2555 FIRE: 22 00:13:35 -2635.558312 0.2171 FIRE: 23 00:13:35 -2635.575556 0.2147 FIRE: 24 00:13:35 -2635.591358 0.2008 FIRE: 25 00:13:35 -2635.605366 0.2275 FIRE: 26 00:13:35 -2635.618110 0.2570 FIRE: 27 00:13:35 -2635.630743 0.2467 FIRE: 28 00:13:35 -2635.644356 0.1958 FIRE: 29 00:13:35 -2635.659241 0.1538 FIRE: 30 00:13:35 -2635.674283 0.1345 FIRE: 31 00:13:35 -2635.686410 0.1015 FIRE: 32 00:13:35 -2635.690680 0.0889 FIRE: 33 00:13:35 -2635.690982 0.0838 FIRE: 34 00:13:35 -2635.691533 0.0737 FIRE: 35 00:13:35 -2635.692239 0.0595 FIRE: 36 00:13:35 -2635.692985 0.0505 FIRE: 37 00:13:35 -2635.693665 0.0441 FIRE: 38 00:13:35 -2635.694207 0.0368 FIRE: 39 00:13:35 -2635.694598 0.0290 FIRE: 40 00:13:35 -2635.694910 0.0285 FIRE: 41 00:13:35 -2635.695208 0.0374 FIRE: 42 00:13:35 -2635.695575 0.0390 FIRE: 43 00:13:35 -2635.696045 0.0321 FIRE: 44 00:13:35 -2635.696553 0.0232 FIRE: 45 00:13:35 -2635.696933 0.0122 FIRE: 46 00:13:35 -2635.697051 0.0194 FIRE: 47 00:13:35 -2635.697070 0.0180 FIRE: 48 00:13:35 -2635.697107 0.0155 FIRE: 49 00:13:35 -2635.697153 0.0119 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.828897 Iterations: 341 Function evaluations: 641 Current VFE: -109.828897351 Energy of Supercell: -2533.43898444 Unrelaxed Cell Volume: 10540.4024303 Current Relaxed Cell Volume: 10279.1229745 Current Relaxation Volume: 261.279455734 Current Cell: [[ 2.73919715e+01 0.00000000e+00 0.00000000e+00] [-6.03173972e-04 1.93716400e+01 0.00000000e+00] [-3.27883575e-04 -1.04298147e-04 1.93716396e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:13:49 -2637.403440 0.2155 FIRE: 1 00:13:49 -2637.405837 0.1720 FIRE: 2 00:13:49 -2637.408938 0.1001 FIRE: 3 00:13:49 -2637.411270 0.0619 FIRE: 4 00:13:49 -2637.412587 0.0567 FIRE: 5 00:13:49 -2637.413025 0.0695 FIRE: 6 00:13:49 -2637.413142 0.0662 FIRE: 7 00:13:49 -2637.413352 0.0596 FIRE: 8 00:13:49 -2637.413615 0.0504 FIRE: 9 00:13:49 -2637.413885 0.0393 FIRE: 10 00:13:49 -2637.414119 0.0271 FIRE: 11 00:13:49 -2637.414290 0.0148 FIRE: 12 00:13:49 -2637.414393 0.0123 FIRE: 13 00:13:49 -2637.414450 0.0210 FIRE: 14 00:13:49 -2637.414483 0.0275 FIRE: 15 00:13:49 -2637.414491 0.0270 FIRE: 16 00:13:49 -2637.414506 0.0260 FIRE: 17 00:13:49 -2637.414527 0.0246 FIRE: 18 00:13:49 -2637.414553 0.0228 FIRE: 19 00:13:49 -2637.414582 0.0207 FIRE: 20 00:13:49 -2637.414612 0.0182 FIRE: 21 00:13:49 -2637.414641 0.0154 FIRE: 22 00:13:49 -2637.414671 0.0122 FIRE: 23 00:13:49 -2637.414699 0.0086 FIRE: 24 00:13:49 -2637.414723 0.0050 FIRE: 25 00:13:49 -2637.414743 0.0065 FIRE: 26 00:13:49 -2637.414760 0.0093 FIRE: 27 00:13:49 -2637.414777 0.0114 FIRE: 28 00:13:49 -2637.414797 0.0123 FIRE: 29 00:13:49 -2637.414823 0.0117 FIRE: 30 00:13:49 -2637.414850 0.0093 FIRE: 31 00:13:49 -2637.414872 0.0049 FIRE: 32 00:13:49 -2637.414880 0.0021 FIRE: 33 00:13:49 -2637.414881 0.0020 FIRE: 34 00:13:49 -2637.414882 0.0018 FIRE: 35 00:13:49 -2637.414883 0.0015 FIRE: 36 00:13:49 -2637.414885 0.0012 FIRE: 37 00:13:49 -2637.414886 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.840428 Iterations: 385 Function evaluations: 705 Current VFE: -109.840428206 Energy of Supercell: -2533.43898444 Unrelaxed Cell Volume: 10540.4024303 Current Relaxed Cell Volume: 10279.0862979 Current Relaxation Volume: 261.316132373 Current Cell: [[ 2.73943268e+01 0.00000000e+00 0.00000000e+00] [-1.16238606e-06 1.93707729e+01 0.00000000e+00] [-2.17324809e-07 -1.06745950e-04 1.93707720e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 00:14:09 -2637.414971 0.0013 FIRE: 1 00:14:09 -2637.414971 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.840429 Iterations: 177 Function evaluations: 373 Current VFE: -109.840428913 Energy of Supercell: -2533.43898444 Unrelaxed Cell Volume: 10540.4024303 Current Relaxed Cell Volume: 10279.0855791 Current Relaxation Volume: 261.316851106 Current Cell: [[ 2.73943285e+01 0.00000000e+00 0.00000000e+00] [-1.58700206e-06 1.93707711e+01 0.00000000e+00] [-3.12051393e-07 -1.54309791e-06 1.93707713e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 00:14:18 -2637.414971 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -109.840429 Iterations: 122 Function evaluations: 290 Step Time Energy fmax FIRE: 0 00:14:25 -2637.414971 0.0009 FIRE: 1 00:14:25 -2637.414972 0.0006 FIRE: 2 00:14:25 -2637.414972 0.0003 FIRE: 3 00:14:25 -2637.414973 0.0005 FIRE: 4 00:14:25 -2637.414973 0.0006 FIRE: 5 00:14:25 -2637.414973 0.0005 FIRE: 6 00:14:25 -2637.414973 0.0004 FIRE: 7 00:14:25 -2637.414973 0.0002 FIRE: 8 00:14:25 -2637.414973 0.0004 FIRE: 9 00:14:25 -2637.414973 0.0004 FIRE: 10 00:14:25 -2637.414973 0.0003 FIRE: 11 00:14:25 -2637.414973 0.0003 FIRE: 12 00:14:25 -2637.414973 0.0002 FIRE: 13 00:14:26 -2637.414973 0.0001 FIRE: 14 00:14:26 -2637.414973 0.0001 FIRE: 15 00:14:26 -2637.414973 0.0001 FIRE: 16 00:14:26 -2637.414973 0.0002 FIRE: 17 00:14:26 -2637.414973 0.0002 FIRE: 18 00:14:26 -2637.414973 0.0002 FIRE: 19 00:14:26 -2637.414973 0.0002 Optimization terminated successfully. Current function value: -109.840431 Iterations: 175 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -109.840430889 Vacancy Formation Energy (unrelaxed): 5.86444209361 Unrelaxed Cell Volume: 10540.4024303 Relaxed Cell Volume: 10279.0855791 Relaxation Volume: 261.316851106 Relaxed Cell Vector: [27.394326319447032, -1.5697153964276876e-06, 19.37077224864301, -3.130153734945195e-07, -1.5850557348831615e-06, 19.370772558565527] Unrelaxed Cell Vector: [21.92564597724, 0.0, 21.92564597724, 0.0, 0.0, 21.92564597724] Relaxed Cell: [[ 2.73943263e+01 0.00000000e+00 0.00000000e+00] [-1.56971540e-06 1.93707722e+01 0.00000000e+00] [-3.13015373e-07 -1.58505573e-06 1.93707726e+01]] Unrelaxed Cell: [[21.92564598 0. 0. ] [ 0. 21.92564598 0. ] [ 0. 0. 21.92564598]] Supercell Size: 7 Unrelaxed Cell: [[25.57992031 0. 0. ] [ 0. 25.57992031 0. ] [ 0. 0. 25.57992031]] Unrelaxed Cell Vector: [25.579920306779997, 0.0, 25.579920306779997, 0.0, 0.0, 25.579920306779997] Unrelaxed Cell Energy: -4023.00727622 Energy of Unrelaxed Cell With Vacancy: -4023.00727622 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:14:38 -4011.278392 1.2401 FIRE: 1 00:14:38 -4011.414010 1.0583 FIRE: 2 00:14:38 -4011.621094 0.7783 FIRE: 3 00:14:38 -4011.843626 0.5065 FIRE: 4 00:14:38 -4012.066150 0.4700 FIRE: 5 00:14:38 -4012.284995 0.3651 FIRE: 6 00:14:38 -4012.492371 0.2763 FIRE: 7 00:14:38 -4012.682969 0.2395 FIRE: 8 00:14:38 -4012.873056 0.1956 FIRE: 9 00:14:38 -4013.062431 0.2039 FIRE: 10 00:14:38 -4013.252040 0.2159 FIRE: 11 00:14:38 -4013.466561 0.2129 FIRE: 12 00:14:38 -4013.703861 0.1956 FIRE: 13 00:14:38 -4013.931950 0.1897 FIRE: 14 00:14:38 -4014.123759 0.1974 FIRE: 15 00:14:38 -4014.281447 0.1626 FIRE: 16 00:14:38 -4014.421708 0.1394 FIRE: 17 00:14:38 -4014.559065 0.1450 FIRE: 18 00:14:38 -4014.692132 0.0828 FIRE: 19 00:14:38 -4014.801694 0.0661 FIRE: 20 00:14:38 -4014.868987 0.0487 FIRE: 21 00:14:38 -4014.888544 0.0814 FIRE: 22 00:14:38 -4014.901877 0.0602 FIRE: 23 00:14:38 -4014.913995 0.0391 FIRE: 24 00:14:38 -4014.921195 0.0488 FIRE: 25 00:14:38 -4014.926034 0.0432 FIRE: 26 00:14:38 -4014.934495 0.0394 FIRE: 27 00:14:38 -4014.944187 0.0301 FIRE: 28 00:14:38 -4014.948945 0.0264 FIRE: 29 00:14:38 -4014.949396 0.0195 FIRE: 30 00:14:38 -4014.949962 0.0163 FIRE: 31 00:14:38 -4014.950444 0.0149 FIRE: 32 00:14:38 -4014.950921 0.0150 FIRE: 33 00:14:38 -4014.951428 0.0116 FIRE: 34 00:14:38 -4014.951920 0.0107 FIRE: 35 00:14:38 -4014.952405 0.0090 FIRE: 36 00:14:38 -4014.952913 0.0122 FIRE: 37 00:14:38 -4014.953444 0.0170 FIRE: 38 00:14:38 -4014.954034 0.0080 FIRE: 39 00:14:38 -4014.954522 0.0077 FIRE: 40 00:14:38 -4014.954847 0.0067 FIRE: 41 00:14:38 -4014.955070 0.0107 FIRE: 42 00:14:38 -4014.955264 0.0124 FIRE: 43 00:14:38 -4014.955331 0.0076 FIRE: 44 00:14:38 -4014.955397 0.0039 FIRE: 45 00:14:38 -4014.955441 0.0086 FIRE: 46 00:14:38 -4014.955498 0.0079 FIRE: 47 00:14:38 -4014.955561 0.0041 FIRE: 48 00:14:38 -4014.955602 0.0055 FIRE: 49 00:14:38 -4014.955637 0.0055 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -117.747425 Iterations: 281 Function evaluations: 544 Current VFE: -117.747425289 Energy of Supercell: -4023.00727622 Unrelaxed Cell Volume: 16737.768674 Current Relaxed Cell Volume: 16465.8295422 Current Relaxation Volume: 271.93913179 Current Cell: [[ 2.28928087e+01 0.00000000e+00 0.00000000e+00] [ 1.35794678e-03 3.14185066e+01 0.00000000e+00] [ 1.40758845e-03 -1.82636071e-04 2.28928044e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:14:59 -4134.890259 12.1210 FIRE: 1 00:14:59 -4144.212428 7.4717 FIRE: 2 00:14:59 -4151.747487 4.5773 FIRE: 3 00:14:59 -4158.066392 3.7521 FIRE: 4 00:14:59 -4163.484005 3.5823 FIRE: 5 00:14:59 -4168.173483 3.3534 FIRE: 6 00:14:59 -4172.230228 3.0625 FIRE: 7 00:14:59 -4175.709324 2.7122 FIRE: 8 00:14:59 -4178.653099 2.3085 FIRE: 9 00:14:59 -4181.094593 1.8613 FIRE: 10 00:14:59 -4183.066309 1.3839 FIRE: 11 00:14:59 -4184.601818 0.9215 FIRE: 12 00:14:59 -4185.737175 1.1377 FIRE: 13 00:14:59 -4186.510241 1.2631 FIRE: 14 00:14:59 -4186.961329 1.1970 FIRE: 15 00:14:59 -4187.133247 0.9672 FIRE: 16 00:14:59 -4187.610582 0.6748 FIRE: 17 00:14:59 -4188.091999 0.4315 FIRE: 18 00:14:59 -4188.242501 0.5506 FIRE: 19 00:14:59 -4188.267950 0.4963 FIRE: 20 00:14:59 -4188.309502 0.3966 FIRE: 21 00:14:59 -4188.353235 0.2709 FIRE: 22 00:14:59 -4188.388012 0.2518 FIRE: 23 00:14:59 -4188.411732 0.3411 FIRE: 24 00:14:59 -4188.430828 0.3757 FIRE: 25 00:14:59 -4188.452353 0.3479 FIRE: 26 00:14:59 -4188.480886 0.2535 FIRE: 27 00:14:59 -4188.511885 0.1403 FIRE: 28 00:14:59 -4188.537011 0.1124 FIRE: 29 00:14:59 -4188.554140 0.1656 FIRE: 30 00:14:59 -4188.567555 0.1703 FIRE: 31 00:14:59 -4188.574399 0.1132 FIRE: 32 00:14:59 -4188.575989 0.1079 FIRE: 33 00:14:59 -4188.578730 0.0979 FIRE: 34 00:14:59 -4188.581905 0.0842 FIRE: 35 00:14:59 -4188.584781 0.0682 FIRE: 36 00:14:59 -4188.586898 0.0519 FIRE: 37 00:14:59 -4188.588248 0.0504 FIRE: 38 00:14:59 -4188.589182 0.0531 FIRE: 39 00:14:59 -4188.590169 0.0557 FIRE: 40 00:14:59 -4188.591383 0.0547 FIRE: 41 00:14:59 -4188.592676 0.0427 FIRE: 42 00:14:59 -4188.593591 0.0274 FIRE: 43 00:14:59 -4188.593721 0.0228 FIRE: 44 00:14:59 -4188.593806 0.0217 FIRE: 45 00:14:59 -4188.593962 0.0198 FIRE: 46 00:14:59 -4188.594162 0.0170 FIRE: 47 00:14:59 -4188.594373 0.0140 FIRE: 48 00:14:59 -4188.594570 0.0122 FIRE: 49 00:14:59 -4188.594739 0.0123 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -178.110054 Iterations: 211 Function evaluations: 439 Current VFE: -178.110054188 Energy of Supercell: -4023.00727622 Unrelaxed Cell Volume: 16737.768674 Current Relaxed Cell Volume: 16323.4141118 Current Relaxation Volume: 414.354562199 Current Cell: [[ 2.26004822e+01 0.00000000e+00 0.00000000e+00] [ 1.30025613e-03 3.19577059e+01 0.00000000e+00] [ 1.43967025e-03 -1.89811585e-04 2.26004818e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:15:13 -4195.252888 0.3238 FIRE: 1 00:15:13 -4195.258621 0.2573 FIRE: 2 00:15:13 -4195.265837 0.1485 FIRE: 3 00:15:13 -4195.271246 0.1007 FIRE: 4 00:15:13 -4195.274668 0.0944 FIRE: 5 00:15:13 -4195.276250 0.1111 FIRE: 6 00:15:13 -4195.276528 0.1057 FIRE: 7 00:15:13 -4195.277029 0.0952 FIRE: 8 00:15:13 -4195.277656 0.0804 FIRE: 9 00:15:13 -4195.278300 0.0625 FIRE: 10 00:15:13 -4195.278864 0.0428 FIRE: 11 00:15:13 -4195.279294 0.0232 FIRE: 12 00:15:13 -4195.279588 0.0206 FIRE: 13 00:15:13 -4195.279806 0.0339 FIRE: 14 00:15:13 -4195.279998 0.0432 FIRE: 15 00:15:13 -4195.280230 0.0461 FIRE: 16 00:15:13 -4195.280542 0.0412 FIRE: 17 00:15:13 -4195.280910 0.0286 FIRE: 18 00:15:13 -4195.281231 0.0136 FIRE: 19 00:15:13 -4195.281396 0.0118 FIRE: 20 00:15:13 -4195.281414 0.0111 FIRE: 21 00:15:13 -4195.281447 0.0097 FIRE: 22 00:15:13 -4195.281487 0.0078 FIRE: 23 00:15:13 -4195.281526 0.0056 FIRE: 24 00:15:13 -4195.281558 0.0040 FIRE: 25 00:15:13 -4195.281580 0.0042 FIRE: 26 00:15:13 -4195.281592 0.0053 FIRE: 27 00:15:13 -4195.281597 0.0053 FIRE: 28 00:15:13 -4195.281598 0.0052 FIRE: 29 00:15:13 -4195.281600 0.0049 FIRE: 30 00:15:13 -4195.281602 0.0046 FIRE: 31 00:15:13 -4195.281605 0.0041 FIRE: 32 00:15:13 -4195.281608 0.0035 FIRE: 33 00:15:13 -4195.281611 0.0029 FIRE: 34 00:15:13 -4195.281614 0.0022 FIRE: 35 00:15:13 -4195.281618 0.0019 FIRE: 36 00:15:13 -4195.281621 0.0015 FIRE: 37 00:15:13 -4195.281624 0.0014 FIRE: 38 00:15:13 -4195.281627 0.0017 FIRE: 39 00:15:13 -4195.281630 0.0020 FIRE: 40 00:15:13 -4195.281633 0.0025 FIRE: 41 00:15:13 -4195.281636 0.0026 FIRE: 42 00:15:13 -4195.281640 0.0023 FIRE: 43 00:15:13 -4195.281645 0.0022 FIRE: 44 00:15:13 -4195.281650 0.0016 FIRE: 45 00:15:13 -4195.281653 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -178.138974 Iterations: 383 Function evaluations: 688 Current VFE: -178.138974319 Energy of Supercell: -4023.00727622 Unrelaxed Cell Volume: 16737.768674 Current Relaxed Cell Volume: 16323.3338101 Current Relaxation Volume: 414.434863851 Current Cell: [[ 2.25994691e+01 0.00000000e+00 0.00000000e+00] [ 5.11673211e-05 3.19604163e+01 0.00000000e+00] [ 1.21234569e-04 -4.09306174e-04 2.25994670e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 00:15:41 -4195.281808 0.0019 FIRE: 1 00:15:41 -4195.281809 0.0015 FIRE: 2 00:15:41 -4195.281810 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -178.138980 Iterations: 364 Function evaluations: 664 Current VFE: -178.138980343 Energy of Supercell: -4023.00727622 Unrelaxed Cell Volume: 16737.768674 Current Relaxed Cell Volume: 16323.3339537 Current Relaxation Volume: 414.434720285 Current Cell: [[ 2.25994668e+01 0.00000000e+00 0.00000000e+00] [ 3.66827799e-07 3.19604211e+01 0.00000000e+00] [ 3.78922457e-06 -2.88329653e-07 2.25994662e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 00:16:16 -4195.281814 0.0010 FIRE: 1 00:16:16 -4195.281815 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -178.138981 Iterations: 127 Function evaluations: 297 Current VFE: -178.138980594 Energy of Supercell: -4023.00727622 Unrelaxed Cell Volume: 16737.768674 Current Relaxed Cell Volume: 16323.3341262 Current Relaxation Volume: 414.434547796 Current Cell: [[ 2.25994662e+01 0.00000000e+00 0.00000000e+00] [ 3.73088486e-07 3.19604220e+01 0.00000000e+00] [ 3.83132564e-06 -2.91451128e-07 2.25994663e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 00:16:30 -4195.281815 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -178.138981 Iterations: 119 Function evaluations: 288 Step Time Energy fmax FIRE: 0 00:16:42 -4195.281815 0.0009 FIRE: 1 00:16:42 -4195.281815 0.0008 FIRE: 2 00:16:42 -4195.281815 0.0006 FIRE: 3 00:16:42 -4195.281816 0.0004 FIRE: 4 00:16:42 -4195.281817 0.0004 FIRE: 5 00:16:42 -4195.281817 0.0004 FIRE: 6 00:16:42 -4195.281818 0.0003 FIRE: 7 00:16:42 -4195.281818 0.0002 FIRE: 8 00:16:42 -4195.281818 0.0001 FIRE: 9 00:16:42 -4195.281819 0.0001 FIRE: 10 00:16:42 -4195.281819 0.0002 FIRE: 11 00:16:42 -4195.281819 0.0002 FIRE: 12 00:16:42 -4195.281819 0.0002 FIRE: 13 00:16:42 -4195.281819 0.0001 FIRE: 14 00:16:42 -4195.281819 0.0001 FIRE: 15 00:16:42 -4195.281819 0.0001 FIRE: 16 00:16:42 -4195.281819 0.0001 FIRE: 17 00:16:42 -4195.281819 0.0001 FIRE: 18 00:16:42 -4195.281819 0.0001 FIRE: 19 00:16:42 -4195.281819 0.0001 Optimization terminated successfully. Current function value: -178.138985 Iterations: 204 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -178.138984554 Vacancy Formation Energy (unrelaxed): 5.86444209362 Unrelaxed Cell Volume: 16737.768674 Relaxed Cell Volume: 16323.3341262 Relaxation Volume: 414.434547796 Relaxed Cell Vector: [22.599461233927933, 3.807531227759166e-07, 31.96043727322899, 3.962565790496574e-06, -2.9698701109512643e-07, 22.599461414825583] Unrelaxed Cell Vector: [25.579920306779997, 0.0, 25.579920306779997, 0.0, 0.0, 25.579920306779997] Relaxed Cell: [[ 2.25994612e+01 0.00000000e+00 0.00000000e+00] [ 3.80753123e-07 3.19604373e+01 0.00000000e+00] [ 3.96256579e-06 -2.96987011e-07 2.25994614e+01]] Unrelaxed Cell: [[25.57992031 0. 0. ] [ 0. 25.57992031 0. ] [ 0. 0. 25.57992031]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [5.864442093625712, 5.864442093612524, 5.864442093616162] Formation Energy By Size: [-60.90172558684844, -109.84043088865519, -178.1389845538988] Relaxation Volume By Size: [151.5991384969202, 261.31685110637045, 414.4345477956158] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.86444209 5.86444209] Fitting Results: (array([5.86444209e+00, 3.91278083e-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: [ -60.90172559 -109.84043089] Fitting Results: (array([ -177.06392718, 14520.27519944]), 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: [151.5991385 261.31685111] Fitting Results: (array([ 412.0279948 , -32553.60703797]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [5.86444209 5.86444209] Fitting Results: (array([ 5.86444209e+00, -2.12279404e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-109.84043089 -178.13898455] Fitting Results: (array([ -294.30030417, 39843.33262953]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [261.31685111 414.4345478 ] Fitting Results: (array([ 674.85519728, -89324.28277412]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [5.86444209 5.86444209 5.86444209] Fitting Results: (array([5.86444209e+00, 2.16102277e-09]), array([3.02790489e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -60.90172559 -109.84043089 -178.13898455] Fitting Results: (array([ -229.62071031, 21870.64695484]), array([533.10041698]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [151.5991385 261.31685111 414.4345478 ] Fitting Results: (array([ 529.85279147, -49032.09004178]), array([2679.32175021]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [5.86444209 5.86444209 5.86444209] Fitting Results: (array([ 5.86444209e+00, -3.44900698e-08, 1.56244116e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ -60.90172559 -109.84043089 -178.13898455] Fitting Results: (array([-4.17209409e+02, 1.75657894e+05, -6.55597166e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [151.5991385 261.31685111 414.4345478 ] Fitting Results: (array([ 9.50399845e+02, -3.93801119e+05, 1.46975515e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [5.86444209 5.86444209 5.86444209] Fitting Results: (array([ 5.86444209e+00, -1.68875895e-08, 3.66276267e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ -60.90172559 -109.84043089 -178.13898455] Fitting Results: (array([-3.83483540e+02, 1.01798241e+05, -1.53688785e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [151.5991385 261.31685111 414.4345478 ] Fitting Results: (array([ 8.74791267e+02, -2.28218332e+05, 3.44548291e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [5.86444209 5.86444209 5.86444209] Fitting Results: (array([ 5.86444209e+00, -1.10778804e-08, 1.18694442e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ -60.90172559 -109.84043089 -178.13898455] Fitting Results: (array([-3.61522997e+02, 7.74208181e+04, -4.98039490e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [151.5991385 261.31685111 414.4345478 ] Fitting Results: (array([ 8.25558868e+02, -1.73567635e+05, 1.11653336e+07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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([5.86444209359441, 5.86444209362235]) list([5.864442093606936]) list([5.864442093651641]) list([5.8644420936436035]) list([5.864442093638371])] Formation Energy Fits By Size: [list([-177.0639271823458, -294.3003041735258]) list([-229.62071031326283]) list([-417.20940908363355]) list([-383.48354018140026]) list([-361.52299740241295])] Relaxation Volume Fits By Size: [list([412.0279948006701, 674.8551972828363]) list([529.8527914744881]) list([950.3998450463969]) list([874.7912668700077]) list([825.5588684308664])] [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" 5.86444209362235 "source-unit" "eV" "source-std-uncert-value" 3.959967216468707e-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" [ "bcc" ] } "host-a" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "host-b" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "host-c" { "source-value" 3.6542743295399998 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.86444209362239 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6542743295399998 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "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" -294.3003041735258 "source-unit" "eV" "source-std-uncert-value" 122.90910491010784 } "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" [ "bcc" ] } "host-a" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "host-b" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "host-c" { "source-value" 3.6542743295399998 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.86444209362239 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6542743295399998 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 674.8551972828363 "source-unit" "angstrom^3" "source-std-uncert-value" 275.5446477643216 } "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" [ "bcc" ] } "host-a" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "host-b" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "host-c" { "source-value" 3.6542743295399998 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } ]