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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.740705013275146] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.96282005 0. 0. ] [ 0. 14.96282005 0. ] [ 0. 0. 14.96282005]] Unrelaxed Cell Vector: [14.962820053100584, 0.0, 14.962820053100584, 0.0, 0.0, 14.962820053100584] Unrelaxed Cell Energy: -6692.1088353998875 Energy of Unrelaxed Cell With Vacancy: -6692.1088353998875 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:12 -6639.826735* 3.0731 FIRE: 1 18:57:12 -6639.704213* 3.4728 FIRE: 2 18:57:13 -6640.118146* 1.1446 FIRE: 3 18:57:13 -6639.994117* 1.9239 FIRE: 4 18:57:14 -6640.057222* 1.5747 FIRE: 5 18:57:14 -6640.135805* 0.9445 FIRE: 6 18:57:14 -6640.171346* 0.1521 FIRE: 7 18:57:14 -6640.146409* 0.6101 FIRE: 8 18:57:14 -6640.149099* 0.5800 FIRE: 9 18:57:14 -6640.153941* 0.5211 FIRE: 10 18:57:15 -6640.159968* 0.4363 FIRE: 11 18:57:15 -6640.165981* 0.3297 FIRE: 12 18:57:15 -6640.170790* 0.2063 FIRE: 13 18:57:15 -6640.173459* 0.0760 FIRE: 14 18:57:16 -6640.173560* 0.0660 FIRE: 15 18:57:16 -6640.173573* 0.0653 FIRE: 16 18:57:17 -6640.173599* 0.0639 FIRE: 17 18:57:17 -6640.173637* 0.0619 FIRE: 18 18:57:17 -6640.173685* 0.0591 FIRE: 19 18:57:18 -6640.173740* 0.0558 FIRE: 20 18:57:18 -6640.173800* 0.0519 FIRE: 21 18:57:18 -6640.173863* 0.0475 FIRE: 22 18:57:18 -6640.173933* 0.0440 FIRE: 23 18:57:18 -6640.174006* 0.0396 FIRE: 24 18:57:18 -6640.174076* 0.0344 FIRE: 25 18:57:19 -6640.174139* 0.0284 FIRE: 26 18:57:19 -6640.174186* 0.0217 FIRE: 27 18:57:19 -6640.174218* 0.0249 FIRE: 28 18:57:19 -6640.174238* 0.0318 FIRE: 29 18:57:19 -6640.174259* 0.0363 FIRE: 30 18:57:19 -6640.174293* 0.0373 FIRE: 31 18:57:20 -6640.174347* 0.0339 FIRE: 32 18:57:20 -6640.174417* 0.0256 FIRE: 33 18:57:20 -6640.174477* 0.0122 FIRE: 34 18:57:21 -6640.174492* 0.0071 FIRE: 35 18:57:21 -6640.174493* 0.0069 FIRE: 36 18:57:22 -6640.174494* 0.0064 FIRE: 37 18:57:22 -6640.174495* 0.0056 FIRE: 38 18:57:22 -6640.174496* 0.0047 FIRE: 39 18:57:23 -6640.174497* 0.0036 FIRE: 40 18:57:23 -6640.174498* 0.0024 FIRE: 41 18:57:24 -6640.174498* 0.0023 FIRE: 42 18:57:25 -6640.174499* 0.0021 FIRE: 43 18:57:25 -6640.174499* 0.0018 FIRE: 44 18:57:26 -6640.174499* 0.0018 FIRE: 45 18:57:27 -6640.174499* 0.0017 FIRE: 46 18:57:27 -6640.174499* 0.0017 FIRE: 47 18:57:28 -6640.174499* 0.0017 FIRE: 48 18:57:28 -6640.174499* 0.0016 FIRE: 49 18:57:29 -6640.174499* 0.0015 FIRE: 50 18:57:29 -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: 259 Function evaluations: 502 Current VFE: 25.792693381319623 Energy of Supercell: -6692.1088353998875 Unrelaxed Cell Volume: 3349.9656901275625 Current Relaxed Cell Volume: 3349.469868976711 Current Relaxation Volume: 0.4958211508514978 Current Cell: [[ 1.49620819e+01 0.00000000e+00 0.00000000e+00] [ 5.19089879e-07 1.49620816e+01 0.00000000e+00] [-2.89194972e-07 3.00654890e-07 1.49620819e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:56 -6640.175092* 0.0031 FIRE: 1 19:00:57 -6640.175092* 0.0028 FIRE: 2 19:00:57 -6640.175093* 0.0014 FIRE: 3 19:00:57 -6640.175093* 0.0018 FIRE: 4 19:00:57 -6640.175093* 0.0014 FIRE: 5 19:00:57 -6640.175093* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.792692 Iterations: 125 Function evaluations: 301 Current VFE: 25.79269233983996 Energy of Supercell: -6692.1088353998875 Unrelaxed Cell Volume: 3349.9656901275625 Current Relaxed Cell Volume: 3349.4693900875554 Current Relaxation Volume: 0.4963000400070996 Current Cell: [[ 1.49620813e+01 0.00000000e+00 0.00000000e+00] [ 5.21004973e-07 1.49620809e+01 0.00000000e+00] [-2.99162683e-07 3.10214961e-07 1.49620811e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:49 -6640.175093* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.792692 Iterations: 103 Function evaluations: 256 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:02:26 -6640.175093* 0.0007 FIRE: 1 19:02:26 -6640.175093* 0.0019 FIRE: 2 19:02:27 -6640.175093* 0.0004 FIRE: 3 19:02:27 -6640.175093* 0.0016 FIRE: 4 19:02:27 -6640.175093* 0.0012 FIRE: 5 19:02:27 -6640.175093* 0.0006 FIRE: 6 19:02:27 -6640.175093* 0.0002 FIRE: 7 19:02:27 -6640.175093* 0.0002 FIRE: 8 19:02:27 -6640.175093* 0.0001 FIRE: 9 19:02:27 -6640.175093* 0.0001 FIRE: 10 19:02:28 -6640.175093* 0.0001 FIRE: 11 19:02:28 -6640.175093* 0.0001 FIRE: 12 19:02:28 -6640.175093* 0.0000 FIRE: 13 19:02:28 -6640.175093* 0.0000 FIRE: 14 19:02:28 -6640.175093* 0.0000 FIRE: 15 19:02:28 -6640.175093* 0.0000 FIRE: 16 19:02:28 -6640.175093* 0.0000 FIRE: 17 19:02:28 -6640.175093* 0.0000 FIRE: 18 19:02:28 -6640.175093* 0.0000 FIRE: 19 19:02:29 -6640.175093* 0.0000 FIRE: 20 19:02:29 -6640.175093* 0.0000 Optimization terminated successfully. Current function value: 25.792692 Iterations: 170 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 25.79269224858581 Vacancy Formation Energy (unrelaxed): 26.14105013830249 Unrelaxed Cell Volume: 3349.9656901275625 Relaxed Cell Volume: 3349.4693900875554 Relaxation Volume: 0.4963000400070996 Relaxed Cell Vector: [14.962081326172632, 5.379051268444671e-07, 14.962081117486589, -3.0226921974091e-07, 3.091941855464651e-07, 14.962081226945767] Unrelaxed Cell Vector: [14.962820053100584, 0.0, 14.962820053100584, 0.0, 0.0, 14.962820053100584] Relaxed Cell: [[ 1.49620813e+01 0.00000000e+00 0.00000000e+00] [ 5.37905127e-07 1.49620811e+01 0.00000000e+00] [-3.02269220e-07 3.09194186e-07 1.49620812e+01]] Unrelaxed Cell: [[14.96282005 0. 0. ] [ 0. 14.96282005 0. ] [ 0. 0. 14.96282005]] Supercell Size: 5 Unrelaxed Cell: [[18.70352507 0. 0. ] [ 0. 18.70352507 0. ] [ 0. 0. 18.70352507]] Unrelaxed Cell Vector: [18.70352506637573, 0.0, 18.70352506637573, 0.0, 0.0, 18.70352506637573] Unrelaxed Cell Energy: -13070.525069145886 Energy of Unrelaxed Cell With Vacancy: -13070.525069145886 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:03:21 -13018.242969* 3.0731 FIRE: 1 19:03:21 -13018.120686* 3.4726 FIRE: 2 19:03:21 -13018.534637* 1.1445 FIRE: 3 19:03:21 -13018.411117* 1.9233 FIRE: 4 19:03:21 -13018.473858* 1.5742 FIRE: 5 19:03:21 -13018.551942* 0.9442 FIRE: 6 19:03:21 -13018.587388* 0.1520 FIRE: 7 19:03:21 -13018.563434* 0.6055 FIRE: 8 19:03:21 -13018.566124* 0.5756 FIRE: 9 19:03:22 -13018.570961* 0.5172 FIRE: 10 19:03:22 -13018.576965* 0.4330 FIRE: 11 19:03:22 -13018.582928* 0.3272 FIRE: 12 19:03:22 -13018.587661* 0.2046 FIRE: 13 19:03:22 -13018.590250* 0.0756 FIRE: 14 19:03:22 -13018.590334* 0.0654 FIRE: 15 19:03:22 -13018.590351* 0.0647 FIRE: 16 19:03:22 -13018.590385* 0.0633 FIRE: 17 19:03:22 -13018.590434* 0.0613 FIRE: 18 19:03:23 -13018.590495* 0.0586 FIRE: 19 19:03:23 -13018.590567* 0.0564 FIRE: 20 19:03:23 -13018.590646* 0.0539 FIRE: 21 19:03:23 -13018.590728* 0.0511 FIRE: 22 19:03:23 -13018.590820* 0.0476 FIRE: 23 19:03:23 -13018.590917* 0.0435 FIRE: 24 19:03:23 -13018.591014* 0.0385 FIRE: 25 19:03:23 -13018.591103* 0.0327 FIRE: 26 19:03:23 -13018.591178* 0.0263 FIRE: 27 19:03:24 -13018.591239* 0.0275 FIRE: 28 19:03:24 -13018.591293* 0.0336 FIRE: 29 19:03:24 -13018.591355* 0.0379 FIRE: 30 19:03:24 -13018.591440* 0.0386 FIRE: 31 19:03:24 -13018.591555* 0.0347 FIRE: 32 19:03:24 -13018.591689* 0.0257 FIRE: 33 19:03:24 -13018.591807* 0.0119 FIRE: 34 19:03:24 -13018.591861* 0.0089 FIRE: 35 19:03:24 -13018.591850* 0.0197 FIRE: 36 19:03:24 -13018.591855* 0.0188 FIRE: 37 19:03:25 -13018.591864* 0.0169 FIRE: 38 19:03:25 -13018.591876* 0.0142 FIRE: 39 19:03:25 -13018.591889* 0.0108 FIRE: 40 19:03:25 -13018.591899* 0.0069 FIRE: 41 19:03:25 -13018.591906* 0.0040 FIRE: 42 19:03:25 -13018.591909* 0.0035 FIRE: 43 19:03:25 -13018.591909* 0.0055 FIRE: 44 19:03:25 -13018.591909* 0.0055 FIRE: 45 19:03:25 -13018.591909* 0.0053 FIRE: 46 19:03:25 -13018.591910* 0.0051 FIRE: 47 19:03:26 -13018.591910* 0.0048 FIRE: 48 19:03:26 -13018.591911* 0.0044 FIRE: 49 19:03:26 -13018.591912* 0.0040 FIRE: 50 19:03:26 -13018.591913* 0.0037 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: 287 Function evaluations: 544 Current VFE: 25.791801896666584 Energy of Supercell: -13070.525069145886 Unrelaxed Cell Volume: 6542.9017385304005 Current Relaxed Cell Volume: 6542.405918257614 Current Relaxation Volume: 0.4958202727866592 Current Cell: [[ 1.87030521e+01 0.00000000e+00 0.00000000e+00] [-2.38639748e-07 1.87030527e+01 0.00000000e+00] [-1.25067411e-07 9.98670320e-07 1.87030530e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:04:38 -13018.592217* 0.0037 FIRE: 1 19:04:38 -13018.592219* 0.0071 FIRE: 2 19:04:38 -13018.592228* 0.0018 FIRE: 3 19:04:38 -13018.592224* 0.0066 FIRE: 4 19:04:38 -13018.592227* 0.0052 FIRE: 5 19:04:38 -13018.592230* 0.0028 FIRE: 6 19:04:38 -13018.592231* 0.0011 FIRE: 7 19:04:38 -13018.592231* 0.0011 FIRE: 8 19:04:38 -13018.592231* 0.0010 FIRE: 9 19:04:38 -13018.592231* 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.791788 Iterations: 114 Function evaluations: 275 Current VFE: 25.7917879894394 Energy of Supercell: -13070.525069145886 Unrelaxed Cell Volume: 6542.9017385304005 Current Relaxed Cell Volume: 6542.405919801631 Current Relaxation Volume: 0.4958187287693363 Current Cell: [[ 1.87030521e+01 0.00000000e+00 0.00000000e+00] [-2.50475848e-07 1.87030527e+01 0.00000000e+00] [-1.25114867e-07 9.98442425e-07 1.87030530e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:05:00 -13018.592231* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.791788 Iterations: 118 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:05:36 -13018.592231* 0.0010 FIRE: 1 19:05:36 -13018.592232* 0.0013 FIRE: 2 19:05:36 -13018.592232* 0.0016 FIRE: 3 19:05:36 -13018.592233* 0.0002 FIRE: 4 19:05:36 -13018.592232* 0.0015 FIRE: 5 19:05:36 -13018.592233* 0.0012 FIRE: 6 19:05:36 -13018.592233* 0.0006 FIRE: 7 19:05:36 -13018.592233* 0.0003 FIRE: 8 19:05:36 -13018.592233* 0.0003 FIRE: 9 19:05:36 -13018.592233* 0.0003 FIRE: 10 19:05:36 -13018.592233* 0.0002 FIRE: 11 19:05:36 -13018.592233* 0.0002 FIRE: 12 19:05:36 -13018.592233* 0.0001 FIRE: 13 19:05:36 -13018.592233* 0.0001 FIRE: 14 19:05:36 -13018.592233* 0.0001 FIRE: 15 19:05:36 -13018.592233* 0.0001 FIRE: 16 19:05:36 -13018.592233* 0.0001 FIRE: 17 19:05:36 -13018.592233* 0.0001 FIRE: 18 19:05:36 -13018.592233* 0.0001 FIRE: 19 19:05:36 -13018.592233* 0.0001 FIRE: 20 19:05:36 -13018.592233* 0.0001 Optimization terminated successfully. Current function value: 25.791786 Iterations: 179 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 25.79178601845888 Vacancy Formation Energy (unrelaxed): 26.14105013839435 Unrelaxed Cell Volume: 6542.9017385304005 Relaxed Cell Volume: 6542.405919801631 Relaxation Volume: 0.4958187287693363 Relaxed Cell Vector: [18.703052459632932, -2.5663367100781406e-07, 18.703052262923745, -1.302279510637671e-07, 1.001543968432831e-06, 18.70305215804202] Unrelaxed Cell Vector: [18.70352506637573, 0.0, 18.70352506637573, 0.0, 0.0, 18.70352506637573] Relaxed Cell: [[ 1.87030525e+01 0.00000000e+00 0.00000000e+00] [-2.56633671e-07 1.87030523e+01 0.00000000e+00] [-1.30227951e-07 1.00154397e-06 1.87030522e+01]] Unrelaxed Cell: [[18.70352507 0. 0. ] [ 0. 18.70352507 0. ] [ 0. 0. 18.70352507]] Supercell Size: 6 Unrelaxed Cell: [[22.44423008 0. 0. ] [ 0. 22.44423008 0. ] [ 0. 0. 22.44423008]] Unrelaxed Cell Vector: [22.444230079650875, 0.0, 22.444230079650875, 0.0, 0.0, 22.444230079650875] Unrelaxed Cell Energy: -22585.867319498986 Energy of Unrelaxed Cell With Vacancy: -22585.867319498986 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:06:11 -22533.585219* 3.0731 FIRE: 1 19:06:11 -22533.462936* 3.4726 FIRE: 2 19:06:11 -22533.876888* 1.1445 FIRE: 3 19:06:11 -22533.753392* 1.9233 FIRE: 4 19:06:11 -22533.816142* 1.5742 FIRE: 5 19:06:11 -22533.894249* 0.9442 FIRE: 6 19:06:11 -22533.929707* 0.1521 FIRE: 7 19:06:11 -22533.905667* 0.6059 FIRE: 8 19:06:11 -22533.908351* 0.5759 FIRE: 9 19:06:11 -22533.913177* 0.5175 FIRE: 10 19:06:11 -22533.919171* 0.4333 FIRE: 11 19:06:11 -22533.925130* 0.3274 FIRE: 12 19:06:11 -22533.929870* 0.2048 FIRE: 13 19:06:11 -22533.932478* 0.0755 FIRE: 14 19:06:11 -22533.932595* 0.0648 FIRE: 15 19:06:11 -22533.932612* 0.0641 FIRE: 16 19:06:11 -22533.932646* 0.0628 FIRE: 17 19:06:11 -22533.932695* 0.0608 FIRE: 18 19:06:11 -22533.932756* 0.0581 FIRE: 19 19:06:12 -22533.932828* 0.0557 FIRE: 20 19:06:12 -22533.932907* 0.0533 FIRE: 21 19:06:12 -22533.932989* 0.0505 FIRE: 22 19:06:12 -22533.933081* 0.0470 FIRE: 23 19:06:12 -22533.933179* 0.0429 FIRE: 24 19:06:12 -22533.933277* 0.0379 FIRE: 25 19:06:12 -22533.933370* 0.0322 FIRE: 26 19:06:12 -22533.933450* 0.0259 FIRE: 27 19:06:12 -22533.933520* 0.0270 FIRE: 28 19:06:12 -22533.933587* 0.0331 FIRE: 29 19:06:12 -22533.933665* 0.0375 FIRE: 30 19:06:12 -22533.933769* 0.0384 FIRE: 31 19:06:12 -22533.933908* 0.0347 FIRE: 32 19:06:12 -22533.934068* 0.0259 FIRE: 33 19:06:12 -22533.934215* 0.0123 FIRE: 34 19:06:12 -22533.934304* 0.0104 FIRE: 35 19:06:12 -22533.934337* 0.0189 FIRE: 36 19:06:12 -22533.934342* 0.0180 FIRE: 37 19:06:12 -22533.934353* 0.0161 FIRE: 38 19:06:12 -22533.934366* 0.0135 FIRE: 39 19:06:12 -22533.934379* 0.0101 FIRE: 40 19:06:12 -22533.934391* 0.0063 FIRE: 41 19:06:12 -22533.934400* 0.0052 FIRE: 42 19:06:12 -22533.934406* 0.0050 FIRE: 43 19:06:12 -22533.934408* 0.0055 FIRE: 44 19:06:12 -22533.934410* 0.0085 FIRE: 45 19:06:12 -22533.934414* 0.0104 FIRE: 46 19:06:13 -22533.934422* 0.0107 FIRE: 47 19:06:13 -22533.934434* 0.0092 FIRE: 48 19:06:13 -22533.934448* 0.0058 FIRE: 49 19:06:13 -22533.934458* 0.0025 FIRE: 50 19:06:13 -22533.934461* 0.0056 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: 244 Function evaluations: 480 Current VFE: 25.791632815136836 Energy of Supercell: -22585.867319498986 Unrelaxed Cell Volume: 11306.134204180542 Current Relaxed Cell Volume: 11305.639610679054 Current Relaxation Volume: 0.4945935014875431 Current Cell: [[ 2.24439023e+01 0.00000000e+00 0.00000000e+00] [ 7.00243728e-07 2.24439032e+01 0.00000000e+00] [-1.28671023e-07 -3.77705489e-07 2.24439028e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:07:28 -22533.934637* 0.0069 FIRE: 1 19:07:28 -22533.934615* 0.0146 FIRE: 2 19:07:28 -22533.934647* 0.0023 FIRE: 3 19:07:28 -22533.934626* 0.0115 FIRE: 4 19:07:28 -22533.934636* 0.0088 FIRE: 5 19:07:28 -22533.934647* 0.0042 FIRE: 6 19:07:28 -22533.934650* 0.0016 FIRE: 7 19:07:28 -22533.934650* 0.0016 FIRE: 8 19:07:28 -22533.934650* 0.0014 FIRE: 9 19:07:28 -22533.934650* 0.0013 FIRE: 10 19:07:28 -22533.934651* 0.0010 FIRE: 11 19:07:28 -22533.934651* 0.0008 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.791619 Iterations: 124 Function evaluations: 299 Current VFE: 25.79161860351087 Energy of Supercell: -22585.867319498986 Unrelaxed Cell Volume: 11306.134204180542 Current Relaxed Cell Volume: 11305.639496763466 Current Relaxation Volume: 0.49470741707591515 Current Cell: [[ 2.24439026e+01 0.00000000e+00 0.00000000e+00] [ 7.20198297e-07 2.24439026e+01 0.00000000e+00] [-1.30666029e-07 -3.81558461e-07 2.24439029e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:08:16 -22533.934651* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.791619 Iterations: 108 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:08:52 -22533.934651* 0.0008 FIRE: 1 19:08:53 -22533.934652* 0.0011 FIRE: 2 19:08:53 -22533.934653* 0.0016 FIRE: 3 19:08:53 -22533.934654* 0.0003 FIRE: 4 19:08:53 -22533.934653* 0.0012 FIRE: 5 19:08:53 -22533.934654* 0.0010 FIRE: 6 19:08:53 -22533.934654* 0.0005 FIRE: 7 19:08:53 -22533.934654* 0.0003 FIRE: 8 19:08:53 -22533.934654* 0.0003 FIRE: 9 19:08:53 -22533.934654* 0.0003 FIRE: 10 19:08:53 -22533.934654* 0.0002 FIRE: 11 19:08:53 -22533.934654* 0.0002 FIRE: 12 19:08:53 -22533.934654* 0.0002 FIRE: 13 19:08:53 -22533.934654* 0.0001 FIRE: 14 19:08:53 -22533.934654* 0.0002 FIRE: 15 19:08:53 -22533.934654* 0.0002 FIRE: 16 19:08:53 -22533.934654* 0.0002 FIRE: 17 19:08:53 -22533.934654* 0.0002 FIRE: 18 19:08:53 -22533.934654* 0.0002 FIRE: 19 19:08:53 -22533.934654* 0.0001 FIRE: 20 19:08:53 -22533.934654* 0.0001 Optimization terminated successfully. Current function value: 25.791615 Iterations: 169 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 25.791615326430474 Vacancy Formation Energy (unrelaxed): 26.141050138412538 Unrelaxed Cell Volume: 11306.134204180542 Relaxed Cell Volume: 11305.639496763466 Relaxation Volume: 0.49470741707591515 Relaxed Cell Vector: [22.44390263380042, 7.167646861917687e-07, 22.44390140793154, -1.346429111054978e-07, -3.921618348677725e-07, 22.443901851222616] Unrelaxed Cell Vector: [22.444230079650875, 0.0, 22.444230079650875, 0.0, 0.0, 22.444230079650875] Relaxed Cell: [[ 2.24439026e+01 0.00000000e+00 0.00000000e+00] [ 7.16764686e-07 2.24439014e+01 0.00000000e+00] [-1.34642911e-07 -3.92161835e-07 2.24439019e+01]] Unrelaxed Cell: [[22.44423008 0. 0. ] [ 0. 22.44423008 0. ] [ 0. 0. 22.44423008]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [26.14105013830249, 26.14105013839435, 26.141050138412538] Formation Energy By Size: [25.79269224858581, 25.79178601845888, 25.791615326430474] Relaxation Volume By Size: [0.4963000400070996, 0.4958187287693363, 0.49470741707591515] [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, -1.20471086e-08]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [25.79269225 25.79178602] Fitting Results: (array([25.79083522, 0.11884985]), 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: [0.49630004 0.49581873] Fitting Results: (array([0.49531375, 0.06312279]), 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, -5.39791575e-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 25.79161533] Fitting Results: (array([25.79138086, 0.05064489]), 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: [0.49581873 0.49470742] Fitting Results: (array([0.49318089, 0.32972984]), 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, -1.03559857e-08]), array([1.53400539e-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 25.79161533] Fitting Results: (array([25.7910752 , 0.10150547]), array([1.61363059e-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: [0.49630004 0.49581873 0.49470742] Fitting Results: (array([0.49437569, 0.13092041]), array([2.46555911e-07]), 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, 2.34448254e-08, -1.17344542e-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 25.79161533] Fitting Results: (array([25.79182171, -0.24516411, 1.203515 ]), 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: [0.49630004 0.49581873 0.49470742] Fitting Results: (array([ 0.49145766, 1.48602054, -4.70443161]), 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, 7.48426533e-09, -2.26827725e-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 25.79161533] Fitting Results: (array([25.79169332, -0.08146861, 2.32640195]), 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: [0.49630004 0.49581873 0.49470742] Fitting Results: (array([ 0.49195951, 0.84614959, -9.09369541]), 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, 2.24149913e-09, -6.04807980e-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: [25.79269225 25.79178602 25.79161533] Fitting Results: (array([25.7916106 , -0.02769749, 6.20306209]), 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: [0.49630004 0.49581873 0.49470742] Fitting Results: (array([ 0.49228285, 0.63596313, -24.24721031]), 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: [[26.1410501384907, 26.14105013843753], [26.141050138467318], [26.14105013839455], [26.14105013840707], [26.141050138415114]] Formation Energy Fits By Size: [[25.790835219637163, 25.79138085935849], [25.79107519799683], [25.791821707345242], [25.791693318716717], [25.791610602399036]] Relaxation Volume Fits By Size: [[0.49531374648709253, 0.49318089002451254], [0.49437569272144716], [0.49145765500176547], [0.491959514572077], [0.4922828451981626]] [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" 26.14105013843753 "source-unit" "eV" "source-std-uncert-value" 3.277080395773652e-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" 3.740705013275146 "source-unit" "angstrom" } "host-b" { "source-value" 3.740705013275146 "source-unit" "angstrom" } "host-c" { "source-value" 3.740705013275146 "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" 26.14105013828034 "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" 3.740705013275146 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.740705013275146 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.740705013275146 "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" 25.79138085935849 "source-unit" "eV" "source-std-uncert-value" 0.00044086016680954426 } "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" 3.740705013275146 "source-unit" "angstrom" } "host-b" { "source-value" 3.740705013275146 "source-unit" "angstrom" } "host-c" { "source-value" 3.740705013275146 "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" 26.14105013828034 "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" 3.740705013275146 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.740705013275146 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.740705013275146 "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" 0.49318089002451254 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0020679549197617207 } "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" 3.740705013275146 "source-unit" "angstrom" } "host-b" { "source-value" 3.740705013275146 "source-unit" "angstrom" } "host-c" { "source-value" 3.740705013275146 "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" ] } } ]