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: Fe bcc EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_004 [2.86649995297] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33249976 0. 0. ] [ 0. 14.33249976 0. ] [ 0. 0. 14.33249976]] Unrelaxed Cell Vector: [14.332499764849999, 0.0, 14.332499764849999, 0.0, 0.0, 14.332499764849999] Unrelaxed Cell Energy: -1079.00001237 Energy of Unrelaxed Cell With Vacancy: -1079.00001237 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:10:59 -1072.793929 0.3684 FIRE: 1 18:10:59 -1072.811778 0.3438 FIRE: 2 18:10:59 -1072.843420 0.3004 FIRE: 3 18:10:59 -1072.881794 0.2492 FIRE: 4 18:10:59 -1072.918765 0.1852 FIRE: 5 18:10:59 -1072.947465 0.1122 FIRE: 6 18:10:59 -1072.964281 0.0912 FIRE: 7 18:10:59 -1072.969471 0.0853 FIRE: 8 18:10:59 -1072.969875 0.0824 FIRE: 9 18:10:59 -1072.970640 0.0768 FIRE: 10 18:10:59 -1072.971686 0.0686 FIRE: 11 18:10:59 -1072.972907 0.0583 FIRE: 12 18:10:59 -1072.974183 0.0505 FIRE: 13 18:10:59 -1072.975399 0.0422 FIRE: 14 18:10:59 -1072.976457 0.0332 FIRE: 15 18:10:59 -1072.977367 0.0228 FIRE: 16 18:10:59 -1072.978021 0.0177 FIRE: 17 18:10:59 -1072.978375 0.0217 FIRE: 18 18:10:59 -1072.978469 0.0294 FIRE: 19 18:10:59 -1072.978494 0.0289 FIRE: 20 18:10:59 -1072.978542 0.0278 FIRE: 21 18:10:59 -1072.978611 0.0263 FIRE: 22 18:10:59 -1072.978695 0.0242 FIRE: 23 18:10:59 -1072.978790 0.0218 FIRE: 24 18:10:59 -1072.978890 0.0189 FIRE: 25 18:10:59 -1072.978989 0.0158 FIRE: 26 18:10:59 -1072.979091 0.0124 FIRE: 27 18:10:59 -1072.979187 0.0108 FIRE: 28 18:10:59 -1072.979268 0.0090 FIRE: 29 18:10:59 -1072.979325 0.0067 FIRE: 30 18:10:59 -1072.979356 0.0083 FIRE: 31 18:10:59 -1072.979368 0.0098 FIRE: 32 18:10:59 -1072.979371 0.0098 FIRE: 33 18:10:59 -1072.979376 0.0096 FIRE: 34 18:10:59 -1072.979384 0.0093 FIRE: 35 18:10:59 -1072.979394 0.0089 FIRE: 36 18:10:59 -1072.979405 0.0085 FIRE: 37 18:10:59 -1072.979417 0.0080 FIRE: 38 18:10:59 -1072.979429 0.0074 FIRE: 39 18:10:59 -1072.979443 0.0067 FIRE: 40 18:10:59 -1072.979456 0.0058 FIRE: 41 18:10:59 -1072.979469 0.0048 FIRE: 42 18:10:59 -1072.979480 0.0037 FIRE: 43 18:10:59 -1072.979488 0.0024 FIRE: 44 18:10:59 -1072.979494 0.0034 FIRE: 45 18:10:59 -1072.979499 0.0042 FIRE: 46 18:10:59 -1072.979504 0.0044 FIRE: 47 18:10:59 -1072.979510 0.0040 FIRE: 48 18:10:59 -1072.979517 0.0028 FIRE: 49 18:10:59 -1072.979522 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703634 Iterations: 309 Function evaluations: 579 Current VFE: 1.70363435984 Energy of Supercell: -1079.00001237 Unrelaxed Cell Volume: 2944.18997754 Current Relaxed Cell Volume: 2942.06079984 Current Relaxation Volume: 2.12917769658 Current Cell: [[1.43290427e+01 0.00000000e+00 0.00000000e+00] [3.62008729e-05 1.43290442e+01 0.00000000e+00] [4.45900269e-05 3.69936360e-05 1.43290450e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:11:05 -1072.980378 0.0028 FIRE: 1 18:11:05 -1072.980380 0.0023 FIRE: 2 18:11:05 -1072.980382 0.0015 FIRE: 3 18:11:05 -1072.980385 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703628 Iterations: 285 Function evaluations: 534 Current VFE: 1.70362773616 Energy of Supercell: -1079.00001237 Unrelaxed Cell Volume: 2944.18997754 Current Relaxed Cell Volume: 2942.05668448 Current Relaxation Volume: 2.13329305827 Current Cell: [[1.43290366e+01 0.00000000e+00 0.00000000e+00] [1.47433522e-07 1.43290375e+01 0.00000000e+00] [2.22441176e-07 2.68655483e-07 1.43290377e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:11:09 -1072.980385 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703628 Iterations: 107 Function evaluations: 275 Step Time Energy fmax FIRE: 0 18:11:12 -1072.980385 0.0009 FIRE: 1 18:11:12 -1072.980385 0.0008 FIRE: 2 18:11:12 -1072.980385 0.0007 FIRE: 3 18:11:12 -1072.980386 0.0005 FIRE: 4 18:11:12 -1072.980386 0.0004 FIRE: 5 18:11:12 -1072.980386 0.0003 FIRE: 6 18:11:12 -1072.980386 0.0005 FIRE: 7 18:11:12 -1072.980386 0.0005 FIRE: 8 18:11:12 -1072.980386 0.0004 FIRE: 9 18:11:12 -1072.980386 0.0004 FIRE: 10 18:11:12 -1072.980386 0.0004 FIRE: 11 18:11:12 -1072.980387 0.0004 FIRE: 12 18:11:12 -1072.980387 0.0003 FIRE: 13 18:11:12 -1072.980387 0.0003 FIRE: 14 18:11:12 -1072.980387 0.0002 FIRE: 15 18:11:12 -1072.980387 0.0001 FIRE: 16 18:11:12 -1072.980387 0.0001 FIRE: 17 18:11:12 -1072.980387 0.0000 FIRE: 18 18:11:12 -1072.980387 0.0000 FIRE: 19 18:11:12 -1072.980387 0.0000 Optimization terminated successfully. Current function value: 1.703626 Iterations: 184 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.70362568125 Vacancy Formation Energy (unrelaxed): 1.89008363523 Unrelaxed Cell Volume: 2944.18997754 Relaxed Cell Volume: 2942.05668448 Relaxation Volume: 2.13329305827 Relaxed Cell Vector: [14.329036197302546, 1.5125525293535818e-07, 14.329035566220696, 2.2447355412365286e-07, 2.6729022966114277e-07, 14.329036240949002] Unrelaxed Cell Vector: [14.332499764849999, 0.0, 14.332499764849999, 0.0, 0.0, 14.332499764849999] Relaxed Cell: [[1.43290362e+01 0.00000000e+00 0.00000000e+00] [1.51255253e-07 1.43290356e+01 0.00000000e+00] [2.24473554e-07 2.67290230e-07 1.43290362e+01]] Unrelaxed Cell: [[14.33249976 0. 0. ] [ 0. 14.33249976 0. ] [ 0. 0. 14.33249976]] Supercell Size: 6 Unrelaxed Cell: [[17.19899972 0. 0. ] [ 0. 17.19899972 0. ] [ 0. 0. 17.19899972]] Unrelaxed Cell Vector: [17.19899971782, 0.0, 17.19899971782, 0.0, 0.0, 17.19899971782] Unrelaxed Cell Energy: -1864.51202138 Energy of Unrelaxed Cell With Vacancy: -1864.51202138 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:11:18 -1858.305938 0.3684 FIRE: 1 18:11:18 -1858.323787 0.3438 FIRE: 2 18:11:18 -1858.355429 0.3004 FIRE: 3 18:11:18 -1858.393803 0.2492 FIRE: 4 18:11:18 -1858.430775 0.1852 FIRE: 5 18:11:18 -1858.459480 0.1122 FIRE: 6 18:11:18 -1858.476308 0.0912 FIRE: 7 18:11:18 -1858.481514 0.0852 FIRE: 8 18:11:18 -1858.481918 0.0823 FIRE: 9 18:11:18 -1858.482682 0.0767 FIRE: 10 18:11:18 -1858.483727 0.0685 FIRE: 11 18:11:18 -1858.484947 0.0582 FIRE: 12 18:11:18 -1858.486223 0.0506 FIRE: 13 18:11:18 -1858.487439 0.0423 FIRE: 14 18:11:18 -1858.488499 0.0333 FIRE: 15 18:11:18 -1858.489415 0.0230 FIRE: 16 18:11:18 -1858.490085 0.0183 FIRE: 17 18:11:18 -1858.490469 0.0217 FIRE: 18 18:11:18 -1858.490617 0.0294 FIRE: 19 18:11:18 -1858.490643 0.0289 FIRE: 20 18:11:18 -1858.490695 0.0278 FIRE: 21 18:11:18 -1858.490770 0.0262 FIRE: 22 18:11:18 -1858.490861 0.0242 FIRE: 23 18:11:18 -1858.490965 0.0217 FIRE: 24 18:11:18 -1858.491076 0.0188 FIRE: 25 18:11:18 -1858.491187 0.0157 FIRE: 26 18:11:18 -1858.491304 0.0124 FIRE: 27 18:11:18 -1858.491419 0.0109 FIRE: 28 18:11:18 -1858.491523 0.0091 FIRE: 29 18:11:18 -1858.491607 0.0074 FIRE: 30 18:11:18 -1858.491672 0.0088 FIRE: 31 18:11:18 -1858.491722 0.0105 FIRE: 32 18:11:18 -1858.491770 0.0113 FIRE: 33 18:11:18 -1858.491827 0.0109 FIRE: 34 18:11:18 -1858.491891 0.0092 FIRE: 35 18:11:19 -1858.491948 0.0060 FIRE: 36 18:11:19 -1858.491975 0.0068 FIRE: 37 18:11:19 -1858.491978 0.0066 FIRE: 38 18:11:19 -1858.491984 0.0061 FIRE: 39 18:11:19 -1858.491991 0.0055 FIRE: 40 18:11:19 -1858.492000 0.0046 FIRE: 41 18:11:19 -1858.492009 0.0037 FIRE: 42 18:11:19 -1858.492016 0.0026 FIRE: 43 18:11:19 -1858.492022 0.0019 FIRE: 44 18:11:19 -1858.492026 0.0019 FIRE: 45 18:11:19 -1858.492028 0.0018 FIRE: 46 18:11:19 -1858.492028 0.0015 FIRE: 47 18:11:19 -1858.492028 0.0015 FIRE: 48 18:11:19 -1858.492028 0.0014 FIRE: 49 18:11:19 -1858.492029 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703497 Iterations: 429 Function evaluations: 765 Current VFE: 1.70349664819 Energy of Supercell: -1864.51202138 Unrelaxed Cell Volume: 5087.56028119 Current Relaxed Cell Volume: 5085.42994599 Current Relaxation Volume: 2.13033519844 Current Cell: [[ 1.71965983e+01 0.00000000e+00 0.00000000e+00] [-9.84882954e-07 1.71965984e+01 0.00000000e+00] [ 4.01020981e-08 -9.41838777e-08 1.71965996e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:11:36 -1858.492525 0.0021 FIRE: 1 18:11:36 -1858.492526 0.0018 FIRE: 2 18:11:36 -1858.492527 0.0012 FIRE: 3 18:11:36 -1858.492529 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703493 Iterations: 123 Function evaluations: 305 Current VFE: 1.70349258251 Energy of Supercell: -1864.51202138 Unrelaxed Cell Volume: 5087.56028119 Current Relaxed Cell Volume: 5085.42727941 Current Relaxation Volume: 2.13300177374 Current Cell: [[ 1.71965958e+01 0.00000000e+00 0.00000000e+00] [-1.00631831e-06 1.71965956e+01 0.00000000e+00] [ 4.08953289e-08 -9.64799839e-08 1.71965958e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:11:44 -1858.492529 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703493 Iterations: 118 Function evaluations: 286 Step Time Energy fmax FIRE: 0 18:11:50 -1858.492529 0.0005 FIRE: 1 18:11:50 -1858.492529 0.0005 FIRE: 2 18:11:50 -1858.492529 0.0004 FIRE: 3 18:11:50 -1858.492529 0.0003 FIRE: 4 18:11:50 -1858.492530 0.0003 FIRE: 5 18:11:50 -1858.492530 0.0003 FIRE: 6 18:11:50 -1858.492530 0.0003 FIRE: 7 18:11:50 -1858.492530 0.0003 FIRE: 8 18:11:50 -1858.492530 0.0003 FIRE: 9 18:11:50 -1858.492530 0.0002 FIRE: 10 18:11:50 -1858.492530 0.0002 FIRE: 11 18:11:50 -1858.492530 0.0002 FIRE: 12 18:11:50 -1858.492530 0.0002 FIRE: 13 18:11:50 -1858.492530 0.0001 FIRE: 14 18:11:50 -1858.492530 0.0001 FIRE: 15 18:11:50 -1858.492530 0.0001 FIRE: 16 18:11:50 -1858.492530 0.0000 FIRE: 17 18:11:50 -1858.492530 0.0000 FIRE: 18 18:11:50 -1858.492530 0.0000 FIRE: 19 18:11:50 -1858.492530 0.0000 Optimization terminated successfully. Current function value: 1.703491 Iterations: 192 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.70349083793 Vacancy Formation Energy (unrelaxed): 1.89008363526 Unrelaxed Cell Volume: 5087.56028119 Relaxed Cell Volume: 5085.42727941 Relaxation Volume: 2.13300177374 Relaxed Cell Vector: [17.19659405818308, -9.986526409447687e-07, 17.196595269149224, 4.123662704933445e-08, -9.82842138769881e-08, 17.196595046585834] Unrelaxed Cell Vector: [17.19899971782, 0.0, 17.19899971782, 0.0, 0.0, 17.19899971782] Relaxed Cell: [[ 1.71965941e+01 0.00000000e+00 0.00000000e+00] [-9.98652641e-07 1.71965953e+01 0.00000000e+00] [ 4.12366270e-08 -9.82842139e-08 1.71965950e+01]] Unrelaxed Cell: [[17.19899972 0. 0. ] [ 0. 17.19899972 0. ] [ 0. 0. 17.19899972]] Supercell Size: 7 Unrelaxed Cell: [[20.06549967 0. 0. ] [ 0. 20.06549967 0. ] [ 0. 0. 20.06549967]] Unrelaxed Cell Vector: [20.06549967079, 0.0, 20.06549967079, 0.0, 0.0, 20.06549967079] Unrelaxed Cell Energy: -2960.77603395 Energy of Unrelaxed Cell With Vacancy: -2960.77603395 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:12:00 -2954.569950 0.3684 FIRE: 1 18:12:00 -2954.587800 0.3438 FIRE: 2 18:12:00 -2954.619441 0.3004 FIRE: 3 18:12:00 -2954.657816 0.2492 FIRE: 4 18:12:00 -2954.694788 0.1852 FIRE: 5 18:12:00 -2954.723492 0.1122 FIRE: 6 18:12:00 -2954.740321 0.0912 FIRE: 7 18:12:00 -2954.745529 0.0852 FIRE: 8 18:12:00 -2954.745932 0.0823 FIRE: 9 18:12:00 -2954.746697 0.0767 FIRE: 10 18:12:00 -2954.747742 0.0685 FIRE: 11 18:12:00 -2954.748962 0.0582 FIRE: 12 18:12:00 -2954.750238 0.0506 FIRE: 13 18:12:00 -2954.751454 0.0423 FIRE: 14 18:12:00 -2954.752515 0.0333 FIRE: 15 18:12:00 -2954.753431 0.0230 FIRE: 16 18:12:00 -2954.754101 0.0183 FIRE: 17 18:12:00 -2954.754487 0.0217 FIRE: 18 18:12:00 -2954.754639 0.0294 FIRE: 19 18:12:00 -2954.754666 0.0289 FIRE: 20 18:12:00 -2954.754719 0.0278 FIRE: 21 18:12:00 -2954.754794 0.0262 FIRE: 22 18:12:00 -2954.754887 0.0242 FIRE: 23 18:12:00 -2954.754992 0.0217 FIRE: 24 18:12:00 -2954.755104 0.0188 FIRE: 25 18:12:00 -2954.755217 0.0157 FIRE: 26 18:12:00 -2954.755337 0.0124 FIRE: 27 18:12:00 -2954.755456 0.0110 FIRE: 28 18:12:00 -2954.755564 0.0092 FIRE: 29 18:12:00 -2954.755656 0.0073 FIRE: 30 18:12:00 -2954.755729 0.0089 FIRE: 31 18:12:00 -2954.755792 0.0105 FIRE: 32 18:12:00 -2954.755855 0.0114 FIRE: 33 18:12:00 -2954.755931 0.0110 FIRE: 34 18:12:00 -2954.756019 0.0093 FIRE: 35 18:12:00 -2954.756103 0.0062 FIRE: 36 18:12:00 -2954.756158 0.0065 FIRE: 37 18:12:00 -2954.756167 0.0059 FIRE: 38 18:12:00 -2954.756170 0.0056 FIRE: 39 18:12:00 -2954.756178 0.0051 FIRE: 40 18:12:00 -2954.756187 0.0044 FIRE: 41 18:12:01 -2954.756196 0.0035 FIRE: 42 18:12:01 -2954.756205 0.0025 FIRE: 43 18:12:01 -2954.756211 0.0019 FIRE: 44 18:12:01 -2954.756215 0.0019 FIRE: 45 18:12:01 -2954.756217 0.0027 FIRE: 46 18:12:01 -2954.756218 0.0031 FIRE: 47 18:12:01 -2954.756218 0.0030 FIRE: 48 18:12:01 -2954.756219 0.0029 FIRE: 49 18:12:01 -2954.756219 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: 1.703501 Iterations: 314 Function evaluations: 594 Current VFE: 1.70350113729 Energy of Supercell: -2960.77603395 Unrelaxed Cell Volume: 8078.85729837 Current Relaxed Cell Volume: 8076.72572525 Current Relaxation Volume: 2.13157311367 Current Cell: [[2.00637309e+01 0.00000000e+00 0.00000000e+00] [3.91479245e-05 2.00637358e+01 0.00000000e+00] [3.83529154e-05 4.97016533e-05 2.00637377e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:12:17 -2954.756533 0.0032 FIRE: 1 18:12:17 -2954.756534 0.0027 FIRE: 2 18:12:17 -2954.756537 0.0018 FIRE: 3 18:12:17 -2954.756539 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703495 Iterations: 247 Function evaluations: 482 Current VFE: 1.70349494598 Energy of Supercell: -2960.77603395 Unrelaxed Cell Volume: 8078.85729837 Current Relaxed Cell Volume: 8076.72248856 Current Relaxation Volume: 2.13480980763 Current Cell: [[ 2.00637340e+01 0.00000000e+00 0.00000000e+00] [ 9.27175425e-07 2.00637320e+01 0.00000000e+00] [-3.89838948e-06 2.00445981e-06 2.00637304e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:12:31 -2954.756539 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703495 Iterations: 115 Function evaluations: 284 Step Time Energy fmax FIRE: 0 18:12:39 -2954.756539 0.0008 FIRE: 1 18:12:39 -2954.756539 0.0007 FIRE: 2 18:12:39 -2954.756540 0.0006 FIRE: 3 18:12:39 -2954.756540 0.0004 FIRE: 4 18:12:39 -2954.756541 0.0004 FIRE: 5 18:12:39 -2954.756542 0.0004 FIRE: 6 18:12:39 -2954.756542 0.0003 FIRE: 7 18:12:39 -2954.756543 0.0002 FIRE: 8 18:12:39 -2954.756543 0.0001 FIRE: 9 18:12:39 -2954.756543 0.0001 FIRE: 10 18:12:39 -2954.756544 0.0001 FIRE: 11 18:12:39 -2954.756544 0.0001 FIRE: 12 18:12:39 -2954.756544 0.0001 FIRE: 13 18:12:39 -2954.756544 0.0001 FIRE: 14 18:12:39 -2954.756544 0.0001 FIRE: 15 18:12:39 -2954.756544 0.0001 FIRE: 16 18:12:40 -2954.756544 0.0001 FIRE: 17 18:12:40 -2954.756544 0.0001 FIRE: 18 18:12:40 -2954.756544 0.0000 FIRE: 19 18:12:40 -2954.756544 0.0000 Optimization terminated successfully. Current function value: 1.703490 Iterations: 176 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.70349024547 Vacancy Formation Energy (unrelaxed): 1.89008363523 Unrelaxed Cell Volume: 8078.85729837 Relaxed Cell Volume: 8076.72248856 Relaxation Volume: 2.13480980763 Relaxed Cell Vector: [20.063733597438507, 9.567462302781892e-07, 20.063732339221154, -3.8091092907477964e-06, 2.0685328112074565e-06, 20.063732107331763] Unrelaxed Cell Vector: [20.06549967079, 0.0, 20.06549967079, 0.0, 0.0, 20.06549967079] Relaxed Cell: [[ 2.00637336e+01 0.00000000e+00 0.00000000e+00] [ 9.56746230e-07 2.00637323e+01 0.00000000e+00] [-3.80910929e-06 2.06853281e-06 2.00637321e+01]] Unrelaxed Cell: [[20.06549967 0. 0. ] [ 0. 20.06549967 0. ] [ 0. 0. 20.06549967]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8900836352272563, 1.890083635264773, 1.8900836352304395] Formation Energy By Size: [1.7036256812471038, 1.7034908379298486, 1.703490245467492] Relaxation Volume By Size: [2.133293058269828, 2.133001773743672, 2.1348098076259703] [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: [1.89008364 1.89008364] Fitting Results: (array([ 1.89008364e+00, -1.11313378e-08]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.70362568 1.70349084] Fitting Results: (array([1.70330561, 0.04000846]), 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: [2.13329306 2.13300177] Fitting Results: (array([2.13260166, 0.08642508]), 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: [1.89008364 1.89008364] Fitting Results: (array([1.89008364e+00, 2.00289685e-08]), 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: [1.70349084 1.70349025] Fitting Results: (array([1.70348924e+00, 3.45624812e-04]), 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: [2.13300177 2.13480981] Fitting Results: (array([ 2.13788489, -1.05475287]), 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: [1.89008364 1.89008364 1.89008364] Fitting Results: (array([ 1.89008364e+00, -2.08657127e-09]), array([8.07203498e-22]), 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: [1.70362568 1.70349084 1.70349025] Fitting Results: (array([1.70338793, 0.02849576]), array([1.30780858e-09]), 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: [2.13329306 2.13300177 2.13480981] Fitting Results: (array([ 2.13497012, -0.24481779]), array([1.08263854e-06]), 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: [1.89008364 1.89008364 1.89008364] Fitting Results: (array([ 1.89008364e+00, 1.87150984e-07, -8.06722321e-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: [1.70362568 1.70349084 1.70349025] Fitting Results: (array([ 1.70368175, -0.21237711, 1.02684442]), 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: [2.13329306 2.13300177 2.13480981] Fitting Results: (array([ 2.14342376, -7.17520583, 29.54434036]), 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: [1.89008364 1.89008364 1.89008364] Fitting Results: (array([ 1.89008364e+00, 9.62655530e-08, -1.89116396e-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: [1.70362568 1.70349084 1.70349025] Fitting Results: (array([ 1.70362892, -0.0966927 , 2.40718659]), 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: [2.13329306 2.13300177 2.13480981] Fitting Results: (array([ 2.14190391, -3.84673701, 69.25950874]), 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: [1.89008364 1.89008364 1.89008364] Fitting Results: (array([ 1.89008364e+00, 6.62687625e-08, -6.12845196e-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: [1.70362568 1.70349084 1.70349025] Fitting Results: (array([ 1.70359453, -0.05851099, 7.80066018]), 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: [2.13329306 2.13300177 2.13480981] Fitting Results: (array([ 2.14091426, -2.74817389, 224.4403876 ]), 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([1.8900836353163073, 1.8900836351720463]) list([1.8900836352516355]) list([1.8900836350208037]) list([1.890083635062304]) list([1.890083635089328])] Formation Energy Fits By Size: [list([1.7033056135929603, 1.7034892378149804]) list([1.7033879318858143]) list([1.7036817470800014]) list([1.7036289231477195]) list([1.7035945269331119])] Relaxation Volume Fits By Size: [list([2.1326016576363154, 2.1378848888746043]) list([2.134970117371659]) list([2.143423760334101]) list([2.1419039115576743]) list([2.140914264584633])] [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" 1.8900836351720463 "source-unit" "eV" "source-std-uncert-value" 4.700509182544286e-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" 2.86649995297 "source-unit" "angstrom" } "host-b" { "source-value" 2.86649995297 "source-unit" "angstrom" } "host-c" { "source-value" 2.86649995297 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.316000049480632 "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" 2.86649995297 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86649995297 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86649995297 "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" [ "Fe" ] } } { "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" 1.7034892378149804 "source-unit" "eV" "source-std-uncert-value" 0.00019256664276422005 } "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" 2.86649995297 "source-unit" "angstrom" } "host-b" { "source-value" 2.86649995297 "source-unit" "angstrom" } "host-c" { "source-value" 2.86649995297 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.316000049480632 "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" 2.86649995297 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86649995297 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86649995297 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.1378848888746043 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005582827533926112 } "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" 2.86649995297 "source-unit" "angstrom" } "host-b" { "source-value" 2.86649995297 "source-unit" "angstrom" } "host-c" { "source-value" 2.86649995297 "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" [ "Fe" ] } } ]