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: Pt fcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.74070505053] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.9628202 0. 0. ] [ 0. 14.9628202 0. ] [ 0. 0. 14.9628202]] Unrelaxed Cell Vector: [14.96282020212, 0.0, 14.96282020212, 0.0, 0.0, 14.96282020212] Unrelaxed Cell Energy: -6692.1088354 Energy of Unrelaxed Cell With Vacancy: -6692.1088354 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:27:19 -6639.826735 3.0731 FIRE: 1 01:27:19 -6639.704213 3.4728 FIRE: 2 01:27:19 -6640.118145 1.1446 FIRE: 3 01:27:19 -6639.994117 1.9239 FIRE: 4 01:27:19 -6640.057222 1.5747 FIRE: 5 01:27:19 -6640.135805 0.9445 FIRE: 6 01:27:19 -6640.171346 0.1521 FIRE: 7 01:27:19 -6640.146409 0.6101 FIRE: 8 01:27:19 -6640.149099 0.5800 FIRE: 9 01:27:19 -6640.153940 0.5211 FIRE: 10 01:27:19 -6640.159968 0.4363 FIRE: 11 01:27:19 -6640.165981 0.3297 FIRE: 12 01:27:19 -6640.170789 0.2063 FIRE: 13 01:27:19 -6640.173459 0.0760 FIRE: 14 01:27:19 -6640.173560 0.0660 FIRE: 15 01:27:19 -6640.173573 0.0653 FIRE: 16 01:27:19 -6640.173599 0.0639 FIRE: 17 01:27:19 -6640.173637 0.0619 FIRE: 18 01:27:19 -6640.173684 0.0591 FIRE: 19 01:27:19 -6640.173740 0.0558 FIRE: 20 01:27:19 -6640.173800 0.0519 FIRE: 21 01:27:19 -6640.173863 0.0475 FIRE: 22 01:27:19 -6640.173933 0.0440 FIRE: 23 01:27:19 -6640.174006 0.0396 FIRE: 24 01:27:19 -6640.174076 0.0344 FIRE: 25 01:27:19 -6640.174138 0.0284 FIRE: 26 01:27:19 -6640.174186 0.0217 FIRE: 27 01:27:19 -6640.174217 0.0249 FIRE: 28 01:27:19 -6640.174238 0.0318 FIRE: 29 01:27:19 -6640.174258 0.0363 FIRE: 30 01:27:19 -6640.174292 0.0373 FIRE: 31 01:27:19 -6640.174347 0.0339 FIRE: 32 01:27:19 -6640.174416 0.0256 FIRE: 33 01:27:19 -6640.174477 0.0122 FIRE: 34 01:27:19 -6640.174492 0.0071 FIRE: 35 01:27:19 -6640.174493 0.0069 FIRE: 36 01:27:19 -6640.174493 0.0064 FIRE: 37 01:27:19 -6640.174494 0.0056 FIRE: 38 01:27:19 -6640.174495 0.0047 FIRE: 39 01:27:19 -6640.174496 0.0036 FIRE: 40 01:27:19 -6640.174497 0.0024 FIRE: 41 01:27:19 -6640.174498 0.0023 FIRE: 42 01:27:19 -6640.174498 0.0021 FIRE: 43 01:27:19 -6640.174499 0.0018 FIRE: 44 01:27:19 -6640.174499 0.0018 FIRE: 45 01:27:19 -6640.174499 0.0017 FIRE: 46 01:27:19 -6640.174499 0.0017 FIRE: 47 01:27:19 -6640.174499 0.0017 FIRE: 48 01:27:19 -6640.174499 0.0016 FIRE: 49 01:27:19 -6640.174499 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.792693 Iterations: 289 Function evaluations: 533 Current VFE: 25.7926933838 Energy of Supercell: -6692.1088354 Unrelaxed Cell Volume: 3349.96579022 Current Relaxed Cell Volume: 3349.46985332 Current Relaxation Volume: 0.49593689601 Current Cell: [[ 1.49620817e+01 0.00000000e+00 0.00000000e+00] [-1.19256872e-07 1.49620817e+01 0.00000000e+00] [-2.47722723e-07 8.18608771e-07 1.49620820e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:27:31 -6640.175092 0.0031 FIRE: 1 01:27:31 -6640.175092 0.0028 FIRE: 2 01:27:31 -6640.175093 0.0014 FIRE: 3 01:27:31 -6640.175093 0.0018 FIRE: 4 01:27:31 -6640.175093 0.0014 FIRE: 5 01:27:31 -6640.175093 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.792692 Iterations: 154 Function evaluations: 337 Current VFE: 25.7926923422 Energy of Supercell: -6692.1088354 Unrelaxed Cell Volume: 3349.96579022 Current Relaxed Cell Volume: 3349.4694879 Current Relaxation Volume: 0.496302322044 Current Cell: [[ 1.49620809e+01 0.00000000e+00 0.00000000e+00] [-1.18574353e-07 1.49620809e+01 0.00000000e+00] [-2.59504899e-07 8.22671105e-07 1.49620820e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:27:39 -6640.175093 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.792692 Iterations: 100 Function evaluations: 254 Step Time Energy fmax FIRE: 0 01:27:45 -6640.175093 0.0007 FIRE: 1 01:27:45 -6640.175093 0.0019 FIRE: 2 01:27:45 -6640.175093 0.0004 FIRE: 3 01:27:45 -6640.175093 0.0016 FIRE: 4 01:27:45 -6640.175093 0.0012 FIRE: 5 01:27:45 -6640.175093 0.0006 FIRE: 6 01:27:45 -6640.175093 0.0002 FIRE: 7 01:27:45 -6640.175093 0.0002 FIRE: 8 01:27:45 -6640.175093 0.0001 FIRE: 9 01:27:45 -6640.175093 0.0001 FIRE: 10 01:27:45 -6640.175093 0.0001 FIRE: 11 01:27:45 -6640.175093 0.0001 FIRE: 12 01:27:45 -6640.175093 0.0000 FIRE: 13 01:27:45 -6640.175093 0.0000 FIRE: 14 01:27:45 -6640.175093 0.0000 FIRE: 15 01:27:45 -6640.175093 0.0000 FIRE: 16 01:27:45 -6640.175093 0.0000 FIRE: 17 01:27:45 -6640.175093 0.0000 FIRE: 18 01:27:45 -6640.175093 0.0000 FIRE: 19 01:27:45 -6640.175093 0.0000 Optimization terminated successfully. Current function value: 25.792692 Iterations: 159 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 25.7926922509 Vacancy Formation Energy (unrelaxed): 26.1410501383 Unrelaxed Cell Volume: 3349.96579022 Relaxed Cell Volume: 3349.4694879 Relaxation Volume: 0.496302322044 Relaxed Cell Vector: [14.962080969855625, -1.1863942029136895e-07, 14.96208090488355, -2.7217651751804907e-07, 8.222815256526628e-07, 14.962081823490317] Unrelaxed Cell Vector: [14.96282020212, 0.0, 14.96282020212, 0.0, 0.0, 14.96282020212] Relaxed Cell: [[ 1.49620810e+01 0.00000000e+00 0.00000000e+00] [-1.18639420e-07 1.49620809e+01 0.00000000e+00] [-2.72176518e-07 8.22281526e-07 1.49620818e+01]] Unrelaxed Cell: [[14.9628202 0. 0. ] [ 0. 14.9628202 0. ] [ 0. 0. 14.9628202]] Supercell Size: 5 Unrelaxed Cell: [[18.70352525 0. 0. ] [ 0. 18.70352525 0. ] [ 0. 0. 18.70352525]] Unrelaxed Cell Vector: [18.70352525265, 0.0, 18.70352525265, 0.0, 0.0, 18.70352525265] Unrelaxed Cell Energy: -13070.5250692 Energy of Unrelaxed Cell With Vacancy: -13070.5250692 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:27:54 -13018.242969 3.0731 FIRE: 1 01:27:54 -13018.120686 3.4726 FIRE: 2 01:27:54 -13018.534636 1.1445 FIRE: 3 01:27:54 -13018.411117 1.9233 FIRE: 4 01:27:54 -13018.473858 1.5742 FIRE: 5 01:27:54 -13018.551942 0.9442 FIRE: 6 01:27:54 -13018.587388 0.1520 FIRE: 7 01:27:54 -13018.563434 0.6055 FIRE: 8 01:27:54 -13018.566124 0.5756 FIRE: 9 01:27:54 -13018.570960 0.5172 FIRE: 10 01:27:54 -13018.576965 0.4330 FIRE: 11 01:27:54 -13018.582928 0.3272 FIRE: 12 01:27:54 -13018.587661 0.2046 FIRE: 13 01:27:54 -13018.590250 0.0756 FIRE: 14 01:27:54 -13018.590333 0.0654 FIRE: 15 01:27:54 -13018.590351 0.0647 FIRE: 16 01:27:54 -13018.590384 0.0633 FIRE: 17 01:27:54 -13018.590433 0.0613 FIRE: 18 01:27:54 -13018.590495 0.0586 FIRE: 19 01:27:55 -13018.590567 0.0564 FIRE: 20 01:27:55 -13018.590646 0.0539 FIRE: 21 01:27:55 -13018.590728 0.0511 FIRE: 22 01:27:55 -13018.590820 0.0476 FIRE: 23 01:27:55 -13018.590917 0.0435 FIRE: 24 01:27:55 -13018.591013 0.0385 FIRE: 25 01:27:55 -13018.591102 0.0327 FIRE: 26 01:27:55 -13018.591178 0.0263 FIRE: 27 01:27:55 -13018.591239 0.0275 FIRE: 28 01:27:55 -13018.591293 0.0336 FIRE: 29 01:27:55 -13018.591354 0.0379 FIRE: 30 01:27:55 -13018.591439 0.0386 FIRE: 31 01:27:55 -13018.591555 0.0347 FIRE: 32 01:27:55 -13018.591689 0.0257 FIRE: 33 01:27:55 -13018.591807 0.0119 FIRE: 34 01:27:55 -13018.591861 0.0089 FIRE: 35 01:27:55 -13018.591849 0.0197 FIRE: 36 01:27:55 -13018.591855 0.0188 FIRE: 37 01:27:55 -13018.591864 0.0169 FIRE: 38 01:27:55 -13018.591876 0.0142 FIRE: 39 01:27:55 -13018.591888 0.0108 FIRE: 40 01:27:55 -13018.591899 0.0069 FIRE: 41 01:27:55 -13018.591906 0.0040 FIRE: 42 01:27:55 -13018.591909 0.0035 FIRE: 43 01:27:55 -13018.591908 0.0055 FIRE: 44 01:27:55 -13018.591908 0.0055 FIRE: 45 01:27:55 -13018.591909 0.0053 FIRE: 46 01:27:55 -13018.591909 0.0051 FIRE: 47 01:27:55 -13018.591910 0.0048 FIRE: 48 01:27:55 -13018.591911 0.0044 FIRE: 49 01:27:55 -13018.591911 0.0040 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.791802 Iterations: 252 Function evaluations: 506 Current VFE: 25.7918019013 Energy of Supercell: -13070.5250692 Unrelaxed Cell Volume: 6542.90193402 Current Relaxed Cell Volume: 6542.40608043 Current Relaxation Volume: 0.495853588805 Current Cell: [[ 1.87030539e+01 0.00000000e+00 0.00000000e+00] [-1.56968436e-06 1.87030520e+01 0.00000000e+00] [ 5.29098135e-07 1.26678482e-07 1.87030524e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:28:17 -13018.592217 0.0037 FIRE: 1 01:28:17 -13018.592219 0.0071 FIRE: 2 01:28:17 -13018.592228 0.0018 FIRE: 3 01:28:17 -13018.592224 0.0066 FIRE: 4 01:28:17 -13018.592227 0.0052 FIRE: 5 01:28:17 -13018.592230 0.0028 FIRE: 6 01:28:17 -13018.592231 0.0011 FIRE: 7 01:28:17 -13018.592231 0.0011 FIRE: 8 01:28:17 -13018.592231 0.0010 FIRE: 9 01:28:17 -13018.592231 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.791788 Iterations: 122 Function evaluations: 292 Current VFE: 25.7917879937 Energy of Supercell: -13070.5250692 Unrelaxed Cell Volume: 6542.90193402 Current Relaxed Cell Volume: 6542.40597944 Current Relaxation Volume: 0.495954579332 Current Cell: [[ 1.87030528e+01 0.00000000e+00 0.00000000e+00] [-1.59063065e-06 1.87030524e+01 0.00000000e+00] [ 5.36182303e-07 1.27297901e-07 1.87030527e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:28:30 -13018.592231 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.791788 Iterations: 110 Function evaluations: 274 Step Time Energy fmax FIRE: 0 01:28:42 -13018.592231 0.0010 FIRE: 1 01:28:42 -13018.592232 0.0013 FIRE: 2 01:28:42 -13018.592232 0.0016 FIRE: 3 01:28:42 -13018.592233 0.0002 FIRE: 4 01:28:42 -13018.592232 0.0015 FIRE: 5 01:28:42 -13018.592233 0.0012 FIRE: 6 01:28:42 -13018.592233 0.0006 FIRE: 7 01:28:43 -13018.592233 0.0003 FIRE: 8 01:28:43 -13018.592233 0.0003 FIRE: 9 01:28:43 -13018.592233 0.0003 FIRE: 10 01:28:43 -13018.592233 0.0002 FIRE: 11 01:28:43 -13018.592233 0.0002 FIRE: 12 01:28:43 -13018.592233 0.0001 FIRE: 13 01:28:43 -13018.592233 0.0001 FIRE: 14 01:28:43 -13018.592233 0.0001 FIRE: 15 01:28:43 -13018.592233 0.0001 FIRE: 16 01:28:43 -13018.592233 0.0001 FIRE: 17 01:28:43 -13018.592233 0.0001 FIRE: 18 01:28:43 -13018.592233 0.0001 FIRE: 19 01:28:43 -13018.592233 0.0001 Optimization terminated successfully. Current function value: 25.791786 Iterations: 161 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 25.7917860229 Vacancy Formation Energy (unrelaxed): 26.1410501384 Unrelaxed Cell Volume: 6542.90193402 Relaxed Cell Volume: 6542.40597944 Relaxation Volume: 0.495954579332 Relaxed Cell Vector: [18.703052440156803, -1.5889935993388652e-06, 18.703052253221443, 5.405703128650684e-07, 1.315925156231195e-07, 18.703052745002225] Unrelaxed Cell Vector: [18.70352525265, 0.0, 18.70352525265, 0.0, 0.0, 18.70352525265] Relaxed Cell: [[ 1.87030524e+01 0.00000000e+00 0.00000000e+00] [-1.58899360e-06 1.87030523e+01 0.00000000e+00] [ 5.40570313e-07 1.31592516e-07 1.87030527e+01]] Unrelaxed Cell: [[18.70352525 0. 0. ] [ 0. 18.70352525 0. ] [ 0. 0. 18.70352525]] Supercell Size: 6 Unrelaxed Cell: [[22.4442303 0. 0. ] [ 0. 22.4442303 0. ] [ 0. 0. 22.4442303]] Unrelaxed Cell Vector: [22.44423030318, 0.0, 22.44423030318, 0.0, 0.0, 22.44423030318] Unrelaxed Cell Energy: -22585.8673195 Energy of Unrelaxed Cell With Vacancy: -22585.8673195 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:28:59 -22533.585219 3.0731 FIRE: 1 01:28:59 -22533.462937 3.4726 FIRE: 2 01:28:59 -22533.876888 1.1445 FIRE: 3 01:28:59 -22533.753392 1.9233 FIRE: 4 01:28:59 -22533.816142 1.5742 FIRE: 5 01:28:59 -22533.894248 0.9442 FIRE: 6 01:28:59 -22533.929707 0.1521 FIRE: 7 01:28:59 -22533.905666 0.6059 FIRE: 8 01:28:59 -22533.908351 0.5759 FIRE: 9 01:28:59 -22533.913176 0.5175 FIRE: 10 01:28:59 -22533.919171 0.4333 FIRE: 11 01:28:59 -22533.925130 0.3274 FIRE: 12 01:28:59 -22533.929869 0.2048 FIRE: 13 01:28:59 -22533.932478 0.0755 FIRE: 14 01:28:59 -22533.932595 0.0648 FIRE: 15 01:28:59 -22533.932612 0.0641 FIRE: 16 01:28:59 -22533.932646 0.0628 FIRE: 17 01:28:59 -22533.932695 0.0608 FIRE: 18 01:28:59 -22533.932756 0.0581 FIRE: 19 01:28:59 -22533.932828 0.0557 FIRE: 20 01:28:59 -22533.932906 0.0533 FIRE: 21 01:28:59 -22533.932989 0.0505 FIRE: 22 01:28:59 -22533.933081 0.0470 FIRE: 23 01:29:00 -22533.933179 0.0429 FIRE: 24 01:29:00 -22533.933277 0.0379 FIRE: 25 01:29:00 -22533.933369 0.0322 FIRE: 26 01:29:00 -22533.933450 0.0259 FIRE: 27 01:29:00 -22533.933520 0.0270 FIRE: 28 01:29:00 -22533.933586 0.0331 FIRE: 29 01:29:00 -22533.933664 0.0375 FIRE: 30 01:29:00 -22533.933769 0.0384 FIRE: 31 01:29:00 -22533.933907 0.0347 FIRE: 32 01:29:00 -22533.934068 0.0259 FIRE: 33 01:29:00 -22533.934215 0.0123 FIRE: 34 01:29:00 -22533.934304 0.0104 FIRE: 35 01:29:00 -22533.934337 0.0189 FIRE: 36 01:29:00 -22533.934342 0.0180 FIRE: 37 01:29:00 -22533.934352 0.0161 FIRE: 38 01:29:00 -22533.934365 0.0135 FIRE: 39 01:29:00 -22533.934379 0.0101 FIRE: 40 01:29:00 -22533.934391 0.0063 FIRE: 41 01:29:00 -22533.934400 0.0052 FIRE: 42 01:29:00 -22533.934405 0.0050 FIRE: 43 01:29:00 -22533.934408 0.0055 FIRE: 44 01:29:00 -22533.934410 0.0085 FIRE: 45 01:29:00 -22533.934414 0.0104 FIRE: 46 01:29:00 -22533.934422 0.0107 FIRE: 47 01:29:00 -22533.934434 0.0092 FIRE: 48 01:29:00 -22533.934448 0.0058 FIRE: 49 01:29:00 -22533.934458 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.791633 Iterations: 245 Function evaluations: 482 Current VFE: 25.7916328135 Energy of Supercell: -22585.8673195 Unrelaxed Cell Volume: 11306.134542 Current Relaxed Cell Volume: 11305.6409386 Current Relaxation Volume: 0.493603389239 Current Cell: [[ 2.24439032e+01 0.00000000e+00 0.00000000e+00] [ 3.12206937e-07 2.24439050e+01 0.00000000e+00] [ 4.66149999e-06 -5.23598006e-07 2.24439028e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:29:40 -22533.934637 0.0069 FIRE: 1 01:29:40 -22533.934615 0.0146 FIRE: 2 01:29:40 -22533.934647 0.0023 FIRE: 3 01:29:40 -22533.934626 0.0115 FIRE: 4 01:29:40 -22533.934636 0.0088 FIRE: 5 01:29:40 -22533.934647 0.0042 FIRE: 6 01:29:40 -22533.934650 0.0016 FIRE: 7 01:29:40 -22533.934650 0.0016 FIRE: 8 01:29:40 -22533.934650 0.0014 FIRE: 9 01:29:40 -22533.934650 0.0013 FIRE: 10 01:29:41 -22533.934651 0.0010 FIRE: 11 01:29:41 -22533.934651 0.0008 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.791619 Iterations: 128 Function evaluations: 300 Current VFE: 25.7916186004 Energy of Supercell: -22585.8673195 Unrelaxed Cell Volume: 11306.134542 Current Relaxed Cell Volume: 11305.6387824 Current Relaxation Volume: 0.495759541085 Current Cell: [[ 2.24439022e+01 0.00000000e+00 0.00000000e+00] [ 3.21686912e-07 2.24439028e+01 0.00000000e+00] [ 4.68861165e-06 -5.19720828e-07 2.24439017e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:30:07 -22533.934651 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.791619 Iterations: 108 Function evaluations: 263 Step Time Energy fmax FIRE: 0 01:30:30 -22533.934651 0.0008 FIRE: 1 01:30:30 -22533.934652 0.0011 FIRE: 2 01:30:30 -22533.934653 0.0016 FIRE: 3 01:30:30 -22533.934654 0.0003 FIRE: 4 01:30:30 -22533.934653 0.0012 FIRE: 5 01:30:30 -22533.934654 0.0010 FIRE: 6 01:30:30 -22533.934654 0.0005 FIRE: 7 01:30:30 -22533.934654 0.0003 FIRE: 8 01:30:30 -22533.934654 0.0003 FIRE: 9 01:30:30 -22533.934654 0.0003 FIRE: 10 01:30:30 -22533.934654 0.0002 FIRE: 11 01:30:30 -22533.934654 0.0002 FIRE: 12 01:30:30 -22533.934654 0.0002 FIRE: 13 01:30:30 -22533.934654 0.0001 FIRE: 14 01:30:30 -22533.934654 0.0002 FIRE: 15 01:30:30 -22533.934654 0.0002 FIRE: 16 01:30:30 -22533.934654 0.0002 FIRE: 17 01:30:30 -22533.934654 0.0002 FIRE: 18 01:30:30 -22533.934654 0.0002 FIRE: 19 01:30:30 -22533.934654 0.0001 Optimization terminated successfully. Current function value: 25.791615 Iterations: 165 Function evaluations: 396 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 25.791615323 Vacancy Formation Energy (unrelaxed): 26.1410501383 Unrelaxed Cell Volume: 11306.134542 Relaxed Cell Volume: 11305.6387824 Relaxation Volume: 0.495759541085 Relaxed Cell Vector: [22.44390146730177, 3.2570586027228286e-07, 22.443900416417904, 4.74725470552598e-06, -5.26216896837292e-07, 22.443903509769175] Unrelaxed Cell Vector: [22.44423030318, 0.0, 22.44423030318, 0.0, 0.0, 22.44423030318] Relaxed Cell: [[ 2.24439015e+01 0.00000000e+00 0.00000000e+00] [ 3.25705860e-07 2.24439004e+01 0.00000000e+00] [ 4.74725471e-06 -5.26216897e-07 2.24439035e+01]] Unrelaxed Cell: [[22.4442303 0. 0. ] [ 0. 22.4442303 0. ] [ 0. 0. 22.4442303]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [26.14105013833705, 26.14105013835433, 26.14105013832159] Formation Energy By Size: [25.792692250932305, 25.79178602288448, 25.791615323043516] Relaxation Volume By Size: [0.4963023220443574, 0.4959545793317375, 0.4957595410851354] [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: [26.14105014 26.14105014] Fitting Results: (array([ 2.61410501e+01, -2.26669883e-09]), 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: [25.79269225 25.79178602] Fitting Results: (array([25.79083523, 0.11884958]), 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: [0.49630232 0.49595458] Fitting Results: (array([0.49558973, 0.0456056 ]), 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: [26.14105014 26.14105014] Fitting Results: (array([2.61410501e+01, 9.71505582e-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: [25.79178602 25.79161532] Fitting Results: (array([25.79138085, 0.05064721]), 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: [0.49595458 0.49575954] Fitting Results: (array([0.49549163, 0.05786849]), 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: [26.14105014 26.14105014 26.14105014] Fitting Results: (array([2.61410501e+01, 7.79711180e-10]), array([4.97989303e-22]), 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: [25.79269225 25.79178602 25.79161532] Fitting Results: (array([25.7910752 , 0.10150586]), array([1.61350801e-08]), 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: [0.49630232 0.49595458 0.49575954] Fitting Results: (array([0.49554659, 0.04872403]), array([5.21624205e-10]), 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: [26.14105014 26.14105014 26.14105014] Fitting Results: (array([ 2.61410501e+01, 6.16806077e-08, -2.11426518e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [25.79269225 25.79178602 25.79161532] Fitting Results: (array([25.79182168, -0.24515056, 1.20346929]), 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: [0.49630232 0.49595458 0.49575954] Fitting Results: (array([ 0.49541237, 0.11105337, -0.21638558]), 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: [26.14105014 26.14105014 26.14105014] Fitting Results: (array([ 2.61410501e+01, 3.29235340e-08, -4.08688767e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [25.79269225 25.79178602 25.79161532] Fitting Results: (array([25.79169329, -0.08146127, 2.32631358]), 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: [0.49630232 0.49595458 0.49575954] Fitting Results: (array([ 0.49543545, 0.08162179, -0.41827467]), 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: [26.14105014 26.14105014 26.14105014] Fitting Results: (array([ 2.61410501e+01, 2.34773358e-08, -1.08971788e-06]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [25.79269225 25.79178602 25.79161532] Fitting Results: (array([25.79161058, -0.0276922 , 6.20282648]), 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: [0.49630232 0.49595458 0.49575954] Fitting Results: (array([ 0.49545032, 0.07195403, -1.11527749]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([26.14105013837245, 26.14105013827662]) list([26.141050138330307]) list([26.141050138199176]) list([26.141050138221736]) list([26.141050138236245])] Formation Energy Fits By Size: [list([25.790835226244127, 25.791380845239992]) list([25.791075195488503]) list([25.791821676481696]) list([25.791693292729846]) list([25.79161057955404])] Relaxation Volume Fits By Size: [list([0.4955897345184966, 0.49549163140573704]) list([0.4955465876888998]) list([0.49541236928814325]) list([0.4954354528790364]) list([0.4954503248319434])] [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" 26.14105013827662 "source-unit" "eV" "source-std-uncert-value" 3.2773932625841487e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.74070505053 "source-unit" "angstrom" } "host-b" { "source-value" 3.74070505053 "source-unit" "angstrom" } "host-c" { "source-value" 3.74070505053 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 26.141050138279994 "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" 3.74070505053 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.74070505053 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.74070505053 "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" [ "Pt" ] } } { "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" 25.791380845239992 "source-unit" "eV" "source-std-uncert-value" 0.0004408434245500301 } "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" 3.74070505053 "source-unit" "angstrom" } "host-b" { "source-value" 3.74070505053 "source-unit" "angstrom" } "host-c" { "source-value" 3.74070505053 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 26.141050138279994 "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" 3.74070505053 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.74070505053 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.74070505053 "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" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.49549163140573704 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0006850726595495118 } "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" 3.74070505053 "source-unit" "angstrom" } "host-b" { "source-value" 3.74070505053 "source-unit" "angstrom" } "host-c" { "source-value" 3.74070505053 "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" [ "Pt" ] } } ]