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: Al fcc EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [4.0501993894577035] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20079756 0. 0. ] [ 0. 16.20079756 0. ] [ 0. 0. 16.20079756]] Unrelaxed Cell Vector: [16.200797557830814, 0.0, 16.200797557830814, 0.0, 0.0, 16.200797557830814] Unrelaxed Cell Energy: -916.4806631359628 Energy of Unrelaxed Cell With Vacancy: -916.4806631359628 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:04:12 -912.104535 0.295681 FIRE: 1 16:04:12 -912.115331 0.283600 FIRE: 2 16:04:12 -912.135090 0.259684 FIRE: 3 16:04:12 -912.160456 0.224508 FIRE: 4 16:04:12 -912.187130 0.179125 FIRE: 5 16:04:12 -912.210675 0.125315 FIRE: 6 16:04:12 -912.227477 0.065968 FIRE: 7 16:04:12 -912.235793 0.054318 FIRE: 8 16:04:12 -912.236433 0.051963 FIRE: 9 16:04:12 -912.236752 0.050883 FIRE: 10 16:04:12 -912.237367 0.048746 FIRE: 11 16:04:12 -912.238237 0.045590 FIRE: 12 16:04:12 -912.239304 0.042758 FIRE: 13 16:04:12 -912.240496 0.039622 FIRE: 14 16:04:12 -912.241735 0.035972 FIRE: 15 16:04:12 -912.242942 0.031872 FIRE: 16 16:04:12 -912.244150 0.026901 FIRE: 17 16:04:12 -912.245237 0.021012 FIRE: 18 16:04:12 -912.246056 0.014255 FIRE: 19 16:04:12 -912.246490 0.011994 FIRE: 20 16:04:12 -912.246547 0.020787 FIRE: 21 16:04:12 -912.246567 0.020567 FIRE: 22 16:04:12 -912.246608 0.020131 FIRE: 23 16:04:12 -912.246666 0.019482 FIRE: 24 16:04:12 -912.246741 0.018630 FIRE: 25 16:04:12 -912.246827 0.017585 FIRE: 26 16:04:12 -912.246923 0.016361 FIRE: 27 16:04:12 -912.247024 0.014973 FIRE: 28 16:04:12 -912.247136 0.013270 FIRE: 29 16:04:12 -912.247257 0.011220 FIRE: 30 16:04:12 -912.247378 0.008804 FIRE: 31 16:04:12 -912.247490 0.006035 FIRE: 32 16:04:12 -912.247584 0.005286 FIRE: 33 16:04:12 -912.247654 0.005820 FIRE: 34 16:04:12 -912.247701 0.006006 FIRE: 35 16:04:12 -912.247737 0.005714 FIRE: 36 16:04:12 -912.247775 0.006773 FIRE: 37 16:04:13 -912.247821 0.007181 FIRE: 38 16:04:13 -912.247866 0.006346 FIRE: 39 16:04:13 -912.247881 0.004230 FIRE: 40 16:04:13 -912.247883 0.004136 FIRE: 41 16:04:13 -912.247887 0.003949 FIRE: 42 16:04:13 -912.247892 0.003675 FIRE: 43 16:04:13 -912.247897 0.003322 FIRE: 44 16:04:13 -912.247904 0.002899 FIRE: 45 16:04:13 -912.247911 0.002420 FIRE: 46 16:04:13 -912.247917 0.001899 FIRE: 47 16:04:13 -912.247923 0.001378 FIRE: 48 16:04:13 -912.247928 0.001320 FIRE: 49 16:04:13 -912.247932 0.001204 FIRE: 50 16:04:13 -912.247935 0.001009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651120 Iterations: 396 Function evaluations: 701 Current VFE: 0.65112025100143 Energy of Supercell: -916.4806631359628 Unrelaxed Cell Volume: 4252.15596414625 Current Relaxed Cell Volume: 4246.812848882061 Current Relaxation Volume: 5.343115264188782 Current Cell: [[1.61940082e+01 0.00000000e+00 0.00000000e+00] [4.85406618e-05 1.61940092e+01 0.00000000e+00] [4.20794359e-05 3.63048650e-05 1.61940094e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:04:34 -912.249540 0.001742 FIRE: 1 16:04:34 -912.249541 0.001690 FIRE: 2 16:04:34 -912.249543 0.001587 FIRE: 3 16:04:34 -912.249544 0.001438 FIRE: 4 16:04:34 -912.249547 0.001249 FIRE: 5 16:04:34 -912.249549 0.001029 FIRE: 6 16:04:34 -912.249551 0.000787 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651110 Iterations: 209 Function evaluations: 432 Current VFE: 0.6511098434191354 Energy of Supercell: -916.4806631359628 Unrelaxed Cell Volume: 4252.15596414625 Current Relaxed Cell Volume: 4246.803684893732 Current Relaxation Volume: 5.352279252518201 Current Cell: [[1.61939982e+01 0.00000000e+00 0.00000000e+00] [2.79315392e-05 1.61939958e+01 0.00000000e+00] [4.18603599e-05 4.90962148e-05 1.61939978e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:04:46 -912.249551 0.000788 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651110 Iterations: 237 Function evaluations: 465 Step Time Energy fmax FIRE: 0 16:04:57 -912.249551 0.000788 FIRE: 1 16:04:57 -912.249551 0.000772 FIRE: 2 16:04:57 -912.249551 0.000740 FIRE: 3 16:04:58 -912.249552 0.000692 FIRE: 4 16:04:58 -912.249552 0.000630 FIRE: 5 16:04:58 -912.249553 0.000555 FIRE: 6 16:04:58 -912.249554 0.000470 FIRE: 7 16:04:58 -912.249554 0.000375 FIRE: 8 16:04:58 -912.249555 0.000263 FIRE: 9 16:04:58 -912.249555 0.000137 FIRE: 10 16:04:58 -912.249556 0.000063 FIRE: 11 16:04:58 -912.249556 0.000142 FIRE: 12 16:04:58 -912.249556 0.000140 FIRE: 13 16:04:58 -912.249556 0.000136 FIRE: 14 16:04:58 -912.249556 0.000131 FIRE: 15 16:04:58 -912.249556 0.000124 FIRE: 16 16:04:58 -912.249556 0.000116 FIRE: 17 16:04:58 -912.249556 0.000106 FIRE: 18 16:04:58 -912.249556 0.000094 FIRE: 19 16:04:58 -912.249556 0.000080 FIRE: 20 16:04:58 -912.249556 0.000064 Optimization terminated successfully. Current function value: 0.651105 Iterations: 291 Function evaluations: 588 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6511047574592794 Vacancy Formation Energy (unrelaxed): 0.7961252110557098 Unrelaxed Cell Volume: 4252.15596414625 Relaxed Cell Volume: 4246.803684893732 Relaxation Volume: 5.352279252518201 Relaxed Cell Vector: [16.193982516579794, 4.198876985247256e-05, 16.193981964846092, 4.060988686473923e-05, 1.4756355508032728e-05, 16.1939817871055] Unrelaxed Cell Vector: [16.200797557830814, 0.0, 16.200797557830814, 0.0, 0.0, 16.200797557830814] Relaxed Cell: [[1.61939825e+01 0.00000000e+00 0.00000000e+00] [4.19887699e-05 1.61939820e+01 0.00000000e+00] [4.06098869e-05 1.47563555e-05 1.61939818e+01]] Unrelaxed Cell: [[16.20079756 0. 0. ] [ 0. 16.20079756 0. ] [ 0. 0. 16.20079756]] Supercell Size: 5 Unrelaxed Cell: [[20.25099695 0. 0. ] [ 0. 20.25099695 0. ] [ 0. 0. 20.25099695]] Unrelaxed Cell Vector: [20.250996947288517, 0.0, 20.250996947288517, 0.0, 0.0, 20.250996947288517] Unrelaxed Cell Energy: -1790.0012951869408 Energy of Unrelaxed Cell With Vacancy: -1790.0012951869408 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:05:13 -1785.625167 0.295681 FIRE: 1 16:05:13 -1785.635963 0.283600 FIRE: 2 16:05:13 -1785.655723 0.259685 FIRE: 3 16:05:13 -1785.681089 0.224510 FIRE: 4 16:05:13 -1785.707764 0.179129 FIRE: 5 16:05:13 -1785.731312 0.125321 FIRE: 6 16:05:13 -1785.748120 0.065979 FIRE: 7 16:05:13 -1785.756444 0.054372 FIRE: 8 16:05:13 -1785.757103 0.051941 FIRE: 9 16:05:13 -1785.757422 0.050862 FIRE: 10 16:05:13 -1785.758040 0.048723 FIRE: 11 16:05:13 -1785.758913 0.045567 FIRE: 12 16:05:13 -1785.759985 0.042871 FIRE: 13 16:05:13 -1785.761183 0.039743 FIRE: 14 16:05:13 -1785.762429 0.036105 FIRE: 15 16:05:13 -1785.763646 0.032017 FIRE: 16 16:05:13 -1785.764867 0.027065 FIRE: 17 16:05:13 -1785.765972 0.021204 FIRE: 18 16:05:13 -1785.766817 0.014488 FIRE: 19 16:05:13 -1785.767288 0.011996 FIRE: 20 16:05:13 -1785.767393 0.020819 FIRE: 21 16:05:13 -1785.767414 0.020600 FIRE: 22 16:05:13 -1785.767457 0.020165 FIRE: 23 16:05:13 -1785.767518 0.019520 FIRE: 24 16:05:13 -1785.767596 0.018672 FIRE: 25 16:05:13 -1785.767688 0.017632 FIRE: 26 16:05:13 -1785.767790 0.016414 FIRE: 27 16:05:13 -1785.767898 0.015035 FIRE: 28 16:05:13 -1785.768020 0.013345 FIRE: 29 16:05:13 -1785.768152 0.011313 FIRE: 30 16:05:13 -1785.768289 0.008923 FIRE: 31 16:05:13 -1785.768420 0.006194 FIRE: 32 16:05:13 -1785.768539 0.005665 FIRE: 33 16:05:13 -1785.768639 0.006226 FIRE: 34 16:05:13 -1785.768723 0.006466 FIRE: 35 16:05:14 -1785.768800 0.006237 FIRE: 36 16:05:14 -1785.768884 0.006472 FIRE: 37 16:05:14 -1785.768979 0.006846 FIRE: 38 16:05:14 -1785.769071 0.005921 FIRE: 39 16:05:14 -1785.769126 0.003644 FIRE: 40 16:05:14 -1785.769108 0.003600 FIRE: 41 16:05:14 -1785.769111 0.003524 FIRE: 42 16:05:14 -1785.769116 0.003375 FIRE: 43 16:05:14 -1785.769123 0.003158 FIRE: 44 16:05:14 -1785.769132 0.002879 FIRE: 45 16:05:14 -1785.769141 0.002549 FIRE: 46 16:05:14 -1785.769150 0.002179 FIRE: 47 16:05:14 -1785.769158 0.001784 FIRE: 48 16:05:14 -1785.769166 0.001340 FIRE: 49 16:05:14 -1785.769174 0.001096 FIRE: 50 16:05:14 -1785.769180 0.000997 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651297 Iterations: 249 Function evaluations: 502 Current VFE: 0.6512966540840353 Energy of Supercell: -1790.0012951869408 Unrelaxed Cell Volume: 8304.992117473152 Current Relaxed Cell Volume: 8299.656780293366 Current Relaxation Volume: 5.335337179785711 Current Cell: [[2.02466593e+01 0.00000000e+00 0.00000000e+00] [3.62887984e-05 2.02466599e+01 0.00000000e+00] [4.33911477e-05 2.15552406e-05 2.02466591e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:05:30 -1785.769996 0.001473 FIRE: 1 16:05:30 -1785.769997 0.001406 FIRE: 2 16:05:30 -1785.769998 0.001275 FIRE: 3 16:05:30 -1785.770001 0.001089 FIRE: 4 16:05:30 -1785.770003 0.000860 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651290 Iterations: 249 Function evaluations: 496 Current VFE: 0.6512897550751404 Energy of Supercell: -1790.0012951869408 Unrelaxed Cell Volume: 8304.992117473152 Current Relaxed Cell Volume: 8299.652442464614 Current Relaxation Volume: 5.339675008537597 Current Cell: [[2.02466565e+01 0.00000000e+00 0.00000000e+00] [4.88965372e-06 2.02466574e+01 0.00000000e+00] [5.88129771e-06 3.16575780e-05 2.02466539e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:05:45 -1785.770003 0.000861 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651290 Iterations: 170 Function evaluations: 364 Step Time Energy fmax FIRE: 0 16:05:56 -1785.770003 0.000861 FIRE: 1 16:05:56 -1785.770003 0.000829 FIRE: 2 16:05:56 -1785.770004 0.000795 FIRE: 3 16:05:56 -1785.770005 0.000767 FIRE: 4 16:05:56 -1785.770006 0.000726 FIRE: 5 16:05:56 -1785.770008 0.000672 FIRE: 6 16:05:56 -1785.770009 0.000601 FIRE: 7 16:05:57 -1785.770010 0.000513 FIRE: 8 16:05:57 -1785.770011 0.000393 FIRE: 9 16:05:57 -1785.770012 0.000236 FIRE: 10 16:05:57 -1785.770013 0.000128 FIRE: 11 16:05:57 -1785.770012 0.000177 FIRE: 12 16:05:57 -1785.770013 0.000175 FIRE: 13 16:05:57 -1785.770013 0.000170 FIRE: 14 16:05:57 -1785.770013 0.000162 FIRE: 15 16:05:57 -1785.770013 0.000153 FIRE: 16 16:05:57 -1785.770013 0.000141 FIRE: 17 16:05:57 -1785.770013 0.000128 FIRE: 18 16:05:57 -1785.770013 0.000113 FIRE: 19 16:05:57 -1785.770013 0.000095 FIRE: 20 16:05:57 -1785.770013 0.000073 Optimization terminated successfully. Current function value: 0.651280 Iterations: 189 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.651279908949391 Vacancy Formation Energy (unrelaxed): 0.7961252110492296 Unrelaxed Cell Volume: 8304.992117473152 Relaxed Cell Volume: 8299.652442464614 Relaxation Volume: 5.339675008537597 Relaxed Cell Vector: [20.246641238941308, 5.120224445406382e-06, 20.246641842790815, 5.954204669928248e-06, 3.0474970379011828e-05, 20.246643260771595] Unrelaxed Cell Vector: [20.250996947288517, 0.0, 20.250996947288517, 0.0, 0.0, 20.250996947288517] Relaxed Cell: [[2.02466412e+01 0.00000000e+00 0.00000000e+00] [5.12022445e-06 2.02466418e+01 0.00000000e+00] [5.95420467e-06 3.04749704e-05 2.02466433e+01]] Unrelaxed Cell: [[20.25099695 0. 0. ] [ 0. 20.25099695 0. ] [ 0. 0. 20.25099695]] Supercell Size: 6 Unrelaxed Cell: [[24.30119634 0. 0. ] [ 0. 24.30119634 0. ] [ 0. 0. 24.30119634]] Unrelaxed Cell Vector: [24.301196336746223, 0.0, 24.301196336746223, 0.0, 0.0, 24.301196336746223] Unrelaxed Cell Energy: -3093.122238079502 Energy of Unrelaxed Cell With Vacancy: -3093.122238079502 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:06:10 -3088.746110 0.295681 FIRE: 1 16:06:10 -3088.756906 0.283600 FIRE: 2 16:06:10 -3088.776666 0.259685 FIRE: 3 16:06:10 -3088.802032 0.224510 FIRE: 4 16:06:10 -3088.828707 0.179129 FIRE: 5 16:06:10 -3088.852256 0.125321 FIRE: 6 16:06:10 -3088.869063 0.065979 FIRE: 7 16:06:10 -3088.877388 0.054374 FIRE: 8 16:06:10 -3088.878048 0.051940 FIRE: 9 16:06:10 -3088.878367 0.050861 FIRE: 10 16:06:10 -3088.878985 0.048723 FIRE: 11 16:06:10 -3088.879859 0.045567 FIRE: 12 16:06:10 -3088.880931 0.042876 FIRE: 13 16:06:10 -3088.882129 0.039749 FIRE: 14 16:06:10 -3088.883377 0.036111 FIRE: 15 16:06:10 -3088.884594 0.032025 FIRE: 16 16:06:10 -3088.885817 0.027074 FIRE: 17 16:06:10 -3088.886924 0.021215 FIRE: 18 16:06:10 -3088.887771 0.014503 FIRE: 19 16:06:11 -3088.888247 0.011993 FIRE: 20 16:06:11 -3088.888359 0.020820 FIRE: 21 16:06:11 -3088.888381 0.020602 FIRE: 22 16:06:11 -3088.888424 0.020167 FIRE: 23 16:06:11 -3088.888486 0.019522 FIRE: 24 16:06:11 -3088.888565 0.018674 FIRE: 25 16:06:11 -3088.888658 0.017635 FIRE: 26 16:06:11 -3088.888761 0.016418 FIRE: 27 16:06:11 -3088.888871 0.015040 FIRE: 28 16:06:11 -3088.888995 0.013352 FIRE: 29 16:06:11 -3088.889131 0.011324 FIRE: 30 16:06:11 -3088.889271 0.008939 FIRE: 31 16:06:11 -3088.889407 0.006218 FIRE: 32 16:06:11 -3088.889533 0.005703 FIRE: 33 16:06:11 -3088.889641 0.006273 FIRE: 34 16:06:11 -3088.889736 0.006527 FIRE: 35 16:06:11 -3088.889828 0.006322 FIRE: 36 16:06:11 -3088.889929 0.006432 FIRE: 37 16:06:11 -3088.890045 0.006813 FIRE: 38 16:06:11 -3088.890162 0.005887 FIRE: 39 16:06:11 -3088.890245 0.003601 FIRE: 40 16:06:11 -3088.890255 0.003425 FIRE: 41 16:06:11 -3088.890258 0.003349 FIRE: 42 16:06:11 -3088.890264 0.003201 FIRE: 43 16:06:11 -3088.890271 0.002985 FIRE: 44 16:06:11 -3088.890280 0.002709 FIRE: 45 16:06:11 -3088.890290 0.002382 FIRE: 46 16:06:11 -3088.890300 0.002016 FIRE: 47 16:06:11 -3088.890309 0.001628 FIRE: 48 16:06:11 -3088.890319 0.001192 FIRE: 49 16:06:11 -3088.890329 0.001035 FIRE: 50 16:06:11 -3088.890338 0.000945 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651426 Iterations: 224 Function evaluations: 471 Current VFE: 0.6514257290514252 Energy of Supercell: -3093.122238079502 Unrelaxed Cell Volume: 14351.026378993593 Current Relaxed Cell Volume: 14345.686494648438 Current Relaxation Volume: 5.3398843451541325 Current Cell: [[2.42981818e+01 0.00000000e+00 0.00000000e+00] [2.65749307e-05 2.42981809e+01 0.00000000e+00] [1.08498177e-05 8.62745305e-05 2.42981829e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:06:27 -3088.890810 0.001222 FIRE: 1 16:06:27 -3088.890811 0.001162 FIRE: 2 16:06:27 -3088.890813 0.001044 FIRE: 3 16:06:27 -3088.890815 0.000879 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651420 Iterations: 176 Function evaluations: 380 Current VFE: 0.6514201557065462 Energy of Supercell: -3093.122238079502 Unrelaxed Cell Volume: 14351.026378993593 Current Relaxed Cell Volume: 14345.683690712205 Current Relaxation Volume: 5.342688281387382 Current Cell: [[2.42981814e+01 0.00000000e+00 0.00000000e+00] [2.96385033e-05 2.42981792e+01 0.00000000e+00] [1.62204354e-05 2.97365082e-06 2.42981803e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:06:39 -3088.890815 0.000878 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.651420 Iterations: 140 Function evaluations: 315 Step Time Energy fmax FIRE: 0 16:06:50 -3088.890815 0.000878 FIRE: 1 16:06:50 -3088.890816 0.000839 FIRE: 2 16:06:50 -3088.890817 0.000762 FIRE: 3 16:06:50 -3088.890819 0.000653 FIRE: 4 16:06:50 -3088.890821 0.000550 FIRE: 5 16:06:50 -3088.890824 0.000532 FIRE: 6 16:06:50 -3088.890826 0.000498 FIRE: 7 16:06:50 -3088.890829 0.000443 FIRE: 8 16:06:50 -3088.890832 0.000356 FIRE: 9 16:06:50 -3088.890834 0.000281 FIRE: 10 16:06:50 -3088.890837 0.000225 FIRE: 11 16:06:50 -3088.890839 0.000196 FIRE: 12 16:06:50 -3088.890840 0.000348 FIRE: 13 16:06:50 -3088.890841 0.000467 FIRE: 14 16:06:50 -3088.890841 0.000455 FIRE: 15 16:06:50 -3088.890841 0.000433 FIRE: 16 16:06:50 -3088.890841 0.000400 FIRE: 17 16:06:50 -3088.890841 0.000358 FIRE: 18 16:06:50 -3088.890842 0.000310 FIRE: 19 16:06:50 -3088.890842 0.000257 FIRE: 20 16:06:50 -3088.890842 0.000202 Optimization terminated successfully. Current function value: 0.651394 Iterations: 200 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6513936037272288 Vacancy Formation Energy (unrelaxed): 0.7961252110417263 Unrelaxed Cell Volume: 14351.026378993593 Relaxed Cell Volume: 14345.683690712205 Relaxation Volume: 5.342688281387382 Relaxed Cell Vector: [24.29817204390821, 2.9031007382476067e-05, 24.298172264001963, 1.6412440273477884e-05, 3.07254194697403e-06, 24.2981703705741] Unrelaxed Cell Vector: [24.301196336746223, 0.0, 24.301196336746223, 0.0, 0.0, 24.301196336746223] Relaxed Cell: [[2.42981720e+01 0.00000000e+00 0.00000000e+00] [2.90310074e-05 2.42981723e+01 0.00000000e+00] [1.64124403e-05 3.07254195e-06 2.42981704e+01]] Unrelaxed Cell: [[24.30119634 0. 0. ] [ 0. 24.30119634 0. ] [ 0. 0. 24.30119634]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7961252110557098, 0.7961252110492296, 0.7961252110417263] Formation Energy By Size: [0.6511047574592794, 0.651279908949391, 0.6513936037272288] Relaxation Volume By Size: [5.352279252518201, 5.339675008537597, 5.342688281387382] [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: [0.79612521 0.79612521] Fitting Results: (array([7.96125211e-01, 8.49847286e-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: [0.65110476 0.65127991] Fitting Results: (array([ 0.65146367, -0.02297069]), 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: [5.35227925 5.33967501] Fitting Results: (array([5.32645088, 1.6530156 ]), 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: [0.79612521 0.79612521] Fitting Results: (array([7.96125211e-01, 2.22621167e-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: [0.65127991 0.6513936 ] Fitting Results: (array([ 0.65154978, -0.03373362]), 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: [5.33967501 5.34268828] Fitting Results: (array([ 5.34682739, -0.89404799]), 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: [0.79612521 0.79612521 0.79612521] Fitting Results: (array([7.96125211e-01, 1.19988078e-09]), array([6.57142862e-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: [0.65110476 0.65127991 0.6513936 ] Fitting Results: (array([ 0.65150154, -0.02570768]), array([4.01821359e-10]), 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: [5.35227925 5.33967501 5.34268828] Fitting Results: (array([5.3354127 , 1.00530259]), array([2.2503585e-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: [0.79612521 0.79612521 0.79612521] Fitting Results: (array([ 7.96125211e-01, 8.19578051e-09, -2.42873062e-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: [0.65110476 0.65127991 0.6513936 ] Fitting Results: (array([ 0.65161934, -0.08041308, 0.18991793]), 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: [5.35227925 5.33967501 5.34268828] Fitting Results: (array([ 5.36329053, -11.9408146 , 44.94437087]), 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: [0.79612521 0.79612521 0.79612521] Fitting Results: (array([ 7.96125211e-01, 4.89235451e-09, -4.69475131e-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: [0.65110476 0.65127991 0.6513936 ] Fitting Results: (array([ 0.65159908, -0.05458148, 0.36711253]), 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: [5.35227925 5.33967501 5.34268828] Fitting Results: (array([ 5.35849595, -5.8277281 , 86.87774697]), 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: [0.79612521 0.79612521 0.79612521] Fitting Results: (array([ 7.96125211e-01, 3.80723660e-09, -1.25179718e-07]), 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: [0.65110476 0.65127991 0.6513936 ] Fitting Results: (array([ 0.65158603, -0.04609625, 0.97885999]), 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: [5.35227925 5.33967501 5.34268828] Fitting Results: (array([ 5.35540698, -3.81968566, 231.64873093]), 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: [[0.7961252110424303, 0.7961252110314198], [0.7961252110375879], [0.7961252110225235], [0.7961252110251146], [0.7961252110267832]] Formation Energy Fits By Size: [[0.6514636744472125, 0.6515497778726103], [0.6515015436821314], [0.6516193448785605], [0.6515990848053533], [0.6515860319464616]] Relaxation Volume Fits By Size: [[5.326450883705484, 5.346827392444779], [5.335412696696165], [5.363290531955997], [5.358495954308714], [5.355406975071848]] [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" 0.7961252110314198 "source-unit" "eV" "source-std-uncert-value" 2.655197931744773e-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" 4.0501993894577035 "source-unit" "angstrom" } "host-b" { "source-value" 4.0501993894577035 "source-unit" "angstrom" } "host-c" { "source-value" 4.0501993894577035 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5800025903744155 "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" 4.0501993894577035 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0501993894577035 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0501993894577035 "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" [ "Al" ] } } { "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" 0.6515497778726103 "source-unit" "eV" "source-std-uncert-value" 7.446190920572448e-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" 4.0501993894577035 "source-unit" "angstrom" } "host-b" { "source-value" 4.0501993894577035 "source-unit" "angstrom" } "host-c" { "source-value" 4.0501993894577035 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5800025903744155 "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" 4.0501993894577035 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0501993894577035 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0501993894577035 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.346827392444779 "source-unit" "angstrom^3" "source-std-uncert-value" 0.022594139763651842 } "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" 4.0501993894577035 "source-unit" "angstrom" } "host-b" { "source-value" 4.0501993894577035 "source-unit" "angstrom" } "host-c" { "source-value" 4.0501993894577035 "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" [ "Al" ] } } ]