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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 [2.8169555217027673] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.08477761 0. 0. ] [ 0. 14.08477761 0. ] [ 0. 0. 14.08477761]] Unrelaxed Cell Vector: [14.084777608513836, 0.0, 14.084777608513836, 0.0, 0.0, 14.084777608513836] Unrelaxed Cell Energy: -994.1638021568145 Energy of Unrelaxed Cell With Vacancy: -994.1638021568145 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:50 -988.326847* 0.5867 FIRE: 1 15:53:50 -988.355749* 0.5841 FIRE: 2 15:53:50 -988.413366* 0.5847 FIRE: 3 15:53:50 -988.501025* 0.5941 FIRE: 4 15:53:50 -988.621944* 0.6011 FIRE: 5 15:53:50 -988.775986* 0.5709 FIRE: 6 15:53:50 -988.950951* 0.4717 FIRE: 7 15:53:50 -989.126063* 0.3851 FIRE: 8 15:53:50 -989.310860* 0.4522 FIRE: 9 15:53:50 -989.527337* 0.4177 FIRE: 10 15:53:50 -989.785785* 0.4529 FIRE: 11 15:53:50 -990.038620* 0.5005 FIRE: 12 15:53:50 -990.303256* 0.4656 FIRE: 13 15:53:50 -990.589068* 0.3794 FIRE: 14 15:53:50 -990.839393* 0.2104 FIRE: 15 15:53:50 -991.034525* 0.2226 FIRE: 16 15:53:50 -991.238419* 0.3136 FIRE: 17 15:53:50 -991.483879* 0.2899 FIRE: 18 15:53:50 -991.720232* 0.2601 FIRE: 19 15:53:50 -991.886820* 0.2595 FIRE: 20 15:53:50 -991.969079* 0.2293 FIRE: 21 15:53:50 -992.045865* 0.2164 FIRE: 22 15:53:50 -992.143486* 0.1862 FIRE: 23 15:53:50 -992.215682* 0.1320 FIRE: 24 15:53:50 -992.258572* 0.1116 FIRE: 25 15:53:50 -992.283215* 0.1020 FIRE: 26 15:53:50 -992.289237* 0.0965 FIRE: 27 15:53:50 -992.300021* 0.0856 FIRE: 28 15:53:50 -992.313344* 0.0699 FIRE: 29 15:53:50 -992.326579* 0.0597 FIRE: 30 15:53:50 -992.337405* 0.0525 FIRE: 31 15:53:50 -992.344586* 0.0439 FIRE: 32 15:53:50 -992.348579* 0.0498 FIRE: 33 15:53:50 -992.351402* 0.0574 FIRE: 34 15:53:50 -992.355144* 0.0564 FIRE: 35 15:53:50 -992.361612* 0.0545 FIRE: 36 15:53:50 -992.371229* 0.0519 FIRE: 37 15:53:50 -992.382904* 0.0468 FIRE: 38 15:53:50 -992.395571* 0.0483 FIRE: 39 15:53:50 -992.410422* 0.0588 FIRE: 40 15:53:50 -992.431494* 0.0886 FIRE: 41 15:53:50 -992.465006* 0.0963 FIRE: 42 15:53:50 -992.518880* 0.0727 FIRE: 43 15:53:50 -992.598816* 0.0689 FIRE: 44 15:53:50 -992.683790* 0.0624 FIRE: 45 15:53:50 -992.721666* 0.0789 FIRE: 46 15:53:50 -992.727396* 0.0624 FIRE: 47 15:53:50 -992.735433* 0.0542 FIRE: 48 15:53:50 -992.741871* 0.0477 FIRE: 49 15:53:50 -992.745656* 0.0401 FIRE: 50 15:53:50 -992.748768* 0.0419 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.756021 Iterations: 192 Function evaluations: 412 Current VFE: -2.756021199815791 Energy of Supercell: -994.1638021568145 Unrelaxed Cell Volume: 2794.1517073254254 Current Relaxed Cell Volume: 2827.299043863398 Current Relaxation Volume: -33.14733653797248 Current Cell: [[ 1.41402552e+01 0.00000000e+00 0.00000000e+00] [ 6.74948221e-05 1.41402552e+01 0.00000000e+00] [-2.75084247e-05 7.60887191e-05 1.41402554e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:52 -992.943168* 0.1029 FIRE: 1 15:53:52 -992.946811* 0.0945 FIRE: 2 15:53:52 -992.953207* 0.0784 FIRE: 3 15:53:52 -992.960927* 0.0563 FIRE: 4 15:53:52 -992.968577* 0.0462 FIRE: 5 15:53:52 -992.975339* 0.0467 FIRE: 6 15:53:52 -992.981160* 0.0529 FIRE: 7 15:53:52 -992.986427* 0.0580 FIRE: 8 15:53:52 -992.992052* 0.0614 FIRE: 9 15:53:52 -992.998309* 0.0618 FIRE: 10 15:53:52 -993.005675* 0.0581 FIRE: 11 15:53:52 -993.014712* 0.0491 FIRE: 12 15:53:52 -993.024963* 0.0487 FIRE: 13 15:53:52 -993.034443* 0.0482 FIRE: 14 15:53:52 -993.040946* 0.0345 FIRE: 15 15:53:52 -993.041670* 0.0450 FIRE: 16 15:53:52 -993.042241* 0.0406 FIRE: 17 15:53:52 -993.043196* 0.0324 FIRE: 18 15:53:52 -993.044261* 0.0218 FIRE: 19 15:53:52 -993.045195* 0.0176 FIRE: 20 15:53:52 -993.045895* 0.0182 FIRE: 21 15:53:52 -993.046390* 0.0145 FIRE: 22 15:53:52 -993.046752* 0.0129 FIRE: 23 15:53:52 -993.047051* 0.0140 FIRE: 24 15:53:52 -993.047272* 0.0117 FIRE: 25 15:53:52 -993.047398* 0.0096 FIRE: 26 15:53:52 -993.047429* 0.0093 FIRE: 27 15:53:52 -993.047487* 0.0086 FIRE: 28 15:53:52 -993.047564* 0.0077 FIRE: 29 15:53:52 -993.047651* 0.0065 FIRE: 30 15:53:52 -993.047737* 0.0061 FIRE: 31 15:53:52 -993.047816* 0.0056 FIRE: 32 15:53:52 -993.047882* 0.0049 FIRE: 33 15:53:52 -993.047940* 0.0039 FIRE: 34 15:53:52 -993.047984* 0.0036 FIRE: 35 15:53:52 -993.048012* 0.0030 FIRE: 36 15:53:52 -993.048024* 0.0041 FIRE: 37 15:53:52 -993.048026* 0.0040 FIRE: 38 15:53:52 -993.048030* 0.0039 FIRE: 39 15:53:52 -993.048035* 0.0038 FIRE: 40 15:53:52 -993.048042* 0.0036 FIRE: 41 15:53:53 -993.048050* 0.0033 FIRE: 42 15:53:53 -993.048058* 0.0031 FIRE: 43 15:53:53 -993.048066* 0.0028 FIRE: 44 15:53:53 -993.048076* 0.0024 FIRE: 45 15:53:53 -993.048085* 0.0021 FIRE: 46 15:53:53 -993.048094* 0.0016 FIRE: 47 15:53:53 -993.048103* 0.0015 FIRE: 48 15:53:53 -993.048110* 0.0014 FIRE: 49 15:53:53 -993.048117* 0.0014 FIRE: 50 15:53:53 -993.048124* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.868670 Iterations: 184 Function evaluations: 404 Current VFE: -2.86866977372199 Energy of Supercell: -994.1638021568145 Unrelaxed Cell Volume: 2794.1517073254254 Current Relaxed Cell Volume: 2833.808580504515 Current Relaxation Volume: -39.656873179089416 Current Cell: [[ 1.41510988e+01 0.00000000e+00 0.00000000e+00] [ 6.86976566e-05 1.41510987e+01 0.00000000e+00] [-2.78059842e-05 7.64355700e-05 1.41510996e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:55 -993.055817* 0.0160 FIRE: 1 15:53:55 -993.055910* 0.0148 FIRE: 2 15:53:55 -993.056065* 0.0126 FIRE: 3 15:53:55 -993.056234* 0.0098 FIRE: 4 15:53:55 -993.056379* 0.0067 FIRE: 5 15:53:55 -993.056490* 0.0076 FIRE: 6 15:53:55 -993.056575* 0.0081 FIRE: 7 15:53:55 -993.056645* 0.0067 FIRE: 8 15:53:55 -993.056704* 0.0068 FIRE: 9 15:53:55 -993.056740* 0.0057 FIRE: 10 15:53:55 -993.056759* 0.0065 FIRE: 11 15:53:55 -993.056767* 0.0062 FIRE: 12 15:53:55 -993.056783* 0.0057 FIRE: 13 15:53:55 -993.056803* 0.0049 FIRE: 14 15:53:55 -993.056825* 0.0040 FIRE: 15 15:53:55 -993.056848* 0.0038 FIRE: 16 15:53:55 -993.056868* 0.0035 FIRE: 17 15:53:55 -993.056886* 0.0031 FIRE: 18 15:53:55 -993.056904* 0.0031 FIRE: 19 15:53:55 -993.056921* 0.0032 FIRE: 20 15:53:55 -993.056937* 0.0026 FIRE: 21 15:53:55 -993.056948* 0.0017 FIRE: 22 15:53:55 -993.056955* 0.0025 FIRE: 23 15:53:55 -993.056960* 0.0032 FIRE: 24 15:53:55 -993.056969* 0.0032 FIRE: 25 15:53:55 -993.056985* 0.0025 FIRE: 26 15:53:55 -993.057002* 0.0021 FIRE: 27 15:53:55 -993.057014* 0.0020 FIRE: 28 15:53:55 -993.057019* 0.0012 FIRE: 29 15:53:55 -993.057019* 0.0010 Relaxation Completed. Steps: 29 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.870039 Iterations: 166 Function evaluations: 366 Current VFE: -2.870039134020999 Energy of Supercell: -994.1638021568145 Unrelaxed Cell Volume: 2794.1517073254254 Current Relaxed Cell Volume: 2834.768250207888 Current Relaxation Volume: -40.616542882462454 Current Cell: [[ 1.41526958e+01 0.00000000e+00 0.00000000e+00] [ 7.04640069e-05 1.41526959e+01 0.00000000e+00] [-2.79647346e-05 7.93498593e-05 1.41526971e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:57 -993.057186* 0.0018 FIRE: 1 15:53:57 -993.057187* 0.0017 FIRE: 2 15:53:57 -993.057189* 0.0015 FIRE: 3 15:53:57 -993.057192* 0.0013 FIRE: 4 15:53:57 -993.057194* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.870048 Iterations: 274 Function evaluations: 528 Current VFE: -2.8700476885804846 Energy of Supercell: -994.1638021568145 Unrelaxed Cell Volume: 2794.1517073254254 Current Relaxed Cell Volume: 2834.8059812944275 Current Relaxation Volume: -40.65427396900213 Current Cell: [[ 1.41527587e+01 0.00000000e+00 0.00000000e+00] [ 1.13699258e-04 1.41527588e+01 0.00000000e+00] [-4.69713189e-06 2.15200971e-04 1.41527597e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:00 -993.057195* 0.0010 FIRE: 1 15:54:00 -993.057195* 0.0010 FIRE: 2 15:54:00 -993.057196* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.870049 Iterations: 217 Function evaluations: 426 Current VFE: -2.870048935146542 Energy of Supercell: -994.1638021568145 Unrelaxed Cell Volume: 2794.1517073254254 Current Relaxed Cell Volume: 2834.811009354825 Current Relaxation Volume: -40.65930202939944 Current Cell: [[ 1.41527666e+01 0.00000000e+00 0.00000000e+00] [ 1.89384595e-04 1.41527680e+01 0.00000000e+00] [-4.95976831e-06 2.15866468e-04 1.41527676e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:03 -993.057196* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.870049 Iterations: 275 Function evaluations: 525 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:06 -993.057196* 0.0010 FIRE: 1 15:54:06 -993.057196* 0.0009 FIRE: 2 15:54:06 -993.057197* 0.0009 FIRE: 3 15:54:06 -993.057198* 0.0008 FIRE: 4 15:54:06 -993.057199* 0.0007 FIRE: 5 15:54:06 -993.057200* 0.0006 FIRE: 6 15:54:06 -993.057201* 0.0007 FIRE: 7 15:54:06 -993.057202* 0.0007 FIRE: 8 15:54:06 -993.057203* 0.0008 FIRE: 9 15:54:06 -993.057204* 0.0008 FIRE: 10 15:54:06 -993.057206* 0.0009 FIRE: 11 15:54:06 -993.057208* 0.0010 FIRE: 12 15:54:06 -993.057211* 0.0011 FIRE: 13 15:54:06 -993.057216* 0.0012 FIRE: 14 15:54:06 -993.057222* 0.0015 FIRE: 15 15:54:06 -993.057232* 0.0017 FIRE: 16 15:54:06 -993.057249* 0.0021 FIRE: 17 15:54:06 -993.057276* 0.0026 FIRE: 18 15:54:06 -993.057326* 0.0034 FIRE: 19 15:54:06 -993.057416* 0.0044 FIRE: 20 15:54:06 -993.057592* 0.0059 Optimization terminated successfully. Current function value: -2.870460 Iterations: 439 Function evaluations: 804 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -2.870460222707379 Vacancy Formation Energy (unrelaxed): 1.8602999003604737 Unrelaxed Cell Volume: 2794.1517073254254 Relaxed Cell Volume: 2834.811009354825 Relaxation Volume: -40.65930202939944 Relaxed Cell Vector: [14.152917412582443, 0.0016770231106044923, 14.152866199730363, 2.6911874564539407e-05, 0.0018994789055946104, 14.152906472679987] Unrelaxed Cell Vector: [14.084777608513836, 0.0, 14.084777608513836, 0.0, 0.0, 14.084777608513836] Relaxed Cell: [[1.41529174e+01 0.00000000e+00 0.00000000e+00] [1.67702311e-03 1.41528662e+01 0.00000000e+00] [2.69118746e-05 1.89947891e-03 1.41529065e+01]] Unrelaxed Cell: [[14.08477761 0. 0. ] [ 0. 14.08477761 0. ] [ 0. 0. 14.08477761]] Supercell Size: 6 Unrelaxed Cell: [[16.90173313 0. 0. ] [ 0. 16.90173313 0. ] [ 0. 0. 16.90173313]] Unrelaxed Cell Vector: [16.901733130216606, 0.0, 16.901733130216606, 0.0, 0.0, 16.901733130216606] Unrelaxed Cell Energy: -1717.915050126852 Energy of Unrelaxed Cell With Vacancy: -1717.915050126852 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:11 -1712.078095* 0.5867 FIRE: 1 15:54:11 -1712.106998* 0.5841 FIRE: 2 15:54:11 -1712.164617* 0.5847 FIRE: 3 15:54:11 -1712.252278* 0.5941 FIRE: 4 15:54:11 -1712.373182* 0.6011 FIRE: 5 15:54:11 -1712.527155* 0.5708 FIRE: 6 15:54:11 -1712.701955* 0.4716 FIRE: 7 15:54:11 -1712.876803* 0.3853 FIRE: 8 15:54:11 -1713.061362* 0.4522 FIRE: 9 15:54:11 -1713.278172* 0.4170 FIRE: 10 15:54:11 -1713.538718* 0.4548 FIRE: 11 15:54:11 -1713.796965* 0.5041 FIRE: 12 15:54:11 -1714.072387* 0.4711 FIRE: 13 15:54:11 -1714.375516* 0.3793 FIRE: 14 15:54:11 -1714.653065* 0.2157 FIRE: 15 15:54:11 -1714.889439* 0.2202 FIRE: 16 15:54:11 -1715.149648* 0.3118 FIRE: 17 15:54:11 -1715.471829* 0.2944 FIRE: 18 15:54:11 -1715.820130* 0.2752 FIRE: 19 15:54:11 -1716.147385* 0.2636 FIRE: 20 15:54:11 -1716.443204* 0.2515 FIRE: 21 15:54:11 -1716.722588* 0.2268 FIRE: 22 15:54:11 -1716.987334* 0.2410 FIRE: 23 15:54:11 -1717.213800* 0.2403 FIRE: 24 15:54:11 -1717.380242* 0.2175 FIRE: 25 15:54:11 -1717.493888* 0.2592 FIRE: 26 15:54:11 -1717.587131* 0.2827 FIRE: 27 15:54:11 -1717.692471* 0.2952 FIRE: 28 15:54:11 -1717.809336* 0.2886 FIRE: 29 15:54:11 -1717.907488* 0.2477 FIRE: 30 15:54:11 -1718.004818* 0.4218 FIRE: 31 15:54:11 -1718.148889* 0.4204 FIRE: 32 15:54:11 -1718.281746* 0.2728 FIRE: 33 15:54:11 -1718.356240* 0.2393 FIRE: 34 15:54:11 -1718.407039* 0.1800 FIRE: 35 15:54:11 -1718.562231* 0.1428 FIRE: 36 15:54:11 -1718.615852* 0.0619 FIRE: 37 15:54:11 -1718.653452* 0.1497 FIRE: 38 15:54:11 -1718.724830* 0.0771 FIRE: 39 15:54:11 -1718.798050* 0.1055 FIRE: 40 15:54:11 -1718.873957* 0.1179 FIRE: 41 15:54:11 -1718.969520* 0.1312 FIRE: 42 15:54:11 -1719.064869* 0.1060 FIRE: 43 15:54:11 -1719.162189* 0.0728 FIRE: 44 15:54:11 -1719.240567* 0.0788 FIRE: 45 15:54:11 -1719.308889* 0.0704 FIRE: 46 15:54:11 -1719.363281* 0.0848 FIRE: 47 15:54:11 -1719.401725* 0.0923 FIRE: 48 15:54:11 -1719.431739* 0.1009 FIRE: 49 15:54:11 -1719.472973* 0.0771 FIRE: 50 15:54:11 -1719.510366* 0.0855 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.127913 Iterations: 189 Function evaluations: 414 Current VFE: -6.12791255138859 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 4899.589641476703 Current Relaxation Volume: -71.29549121836408 Current Cell: [[ 1.69845183e+01 0.00000000e+00 0.00000000e+00] [ 4.80174614e-05 1.69845184e+01 0.00000000e+00] [-4.34427813e-05 8.43213180e-05 1.69845184e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:14 -1720.066307* 0.1018 FIRE: 1 15:54:14 -1720.075308* 0.0933 FIRE: 2 15:54:14 -1720.090866* 0.0768 FIRE: 3 15:54:14 -1720.109144* 0.0586 FIRE: 4 15:54:14 -1720.126609* 0.0564 FIRE: 5 15:54:14 -1720.141624* 0.0630 FIRE: 6 15:54:14 -1720.154799* 0.0695 FIRE: 7 15:54:14 -1720.167599* 0.0754 FIRE: 8 15:54:14 -1720.182117* 0.0805 FIRE: 9 15:54:14 -1720.197854* 0.0838 FIRE: 10 15:54:14 -1720.214240* 0.0839 FIRE: 11 15:54:14 -1720.232848* 0.0785 FIRE: 12 15:54:14 -1720.256013* 0.0640 FIRE: 13 15:54:14 -1720.281288* 0.0476 FIRE: 14 15:54:14 -1720.299171* 0.0403 FIRE: 15 15:54:14 -1720.301066* 0.0809 FIRE: 16 15:54:14 -1720.303176* 0.0735 FIRE: 17 15:54:14 -1720.306632* 0.0598 FIRE: 18 15:54:14 -1720.310317* 0.0421 FIRE: 19 15:54:14 -1720.313344* 0.0299 FIRE: 20 15:54:14 -1720.315494* 0.0267 FIRE: 21 15:54:14 -1720.317133* 0.0235 FIRE: 22 15:54:14 -1720.318651* 0.0204 FIRE: 23 15:54:14 -1720.320226* 0.0204 FIRE: 24 15:54:14 -1720.321413* 0.0192 FIRE: 25 15:54:14 -1720.321728* 0.0140 FIRE: 26 15:54:14 -1720.321823* 0.0139 FIRE: 27 15:54:14 -1720.321997* 0.0137 FIRE: 28 15:54:14 -1720.322230* 0.0134 FIRE: 29 15:54:14 -1720.322491* 0.0129 FIRE: 30 15:54:14 -1720.322756* 0.0122 FIRE: 31 15:54:14 -1720.323005* 0.0113 FIRE: 32 15:54:14 -1720.323232* 0.0101 FIRE: 33 15:54:14 -1720.323461* 0.0084 FIRE: 34 15:54:14 -1720.323696* 0.0080 FIRE: 35 15:54:14 -1720.323941* 0.0071 FIRE: 36 15:54:14 -1720.324185* 0.0054 FIRE: 37 15:54:14 -1720.324409* 0.0055 FIRE: 38 15:54:14 -1720.324610* 0.0060 FIRE: 39 15:54:14 -1720.324822* 0.0077 FIRE: 40 15:54:14 -1720.325084* 0.0077 FIRE: 41 15:54:14 -1720.325375* 0.0058 FIRE: 42 15:54:14 -1720.325636* 0.0043 FIRE: 43 15:54:14 -1720.325872* 0.0043 FIRE: 44 15:54:14 -1720.326063* 0.0039 FIRE: 45 15:54:14 -1720.326101* 0.0037 FIRE: 46 15:54:14 -1720.326121* 0.0033 FIRE: 47 15:54:14 -1720.326153* 0.0028 FIRE: 48 15:54:14 -1720.326184* 0.0029 FIRE: 49 15:54:14 -1720.326209* 0.0028 FIRE: 50 15:54:14 -1720.326229* 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: -6.392832 Iterations: 181 Function evaluations: 403 Current VFE: -6.392831805171909 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 4906.176753165502 Current Relaxation Volume: -77.88260290716335 Current Cell: [[ 1.69921264e+01 0.00000000e+00 0.00000000e+00] [ 4.83272851e-05 1.69921269e+01 0.00000000e+00] [-4.44693904e-05 8.57213965e-05 1.69921259e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:18 -1720.331227* 0.0114 FIRE: 1 15:54:18 -1720.331306* 0.0102 FIRE: 2 15:54:18 -1720.331434* 0.0081 FIRE: 3 15:54:18 -1720.331563* 0.0054 FIRE: 4 15:54:18 -1720.331658* 0.0049 FIRE: 5 15:54:18 -1720.331711* 0.0076 FIRE: 6 15:54:18 -1720.331740* 0.0084 FIRE: 7 15:54:18 -1720.331764* 0.0072 FIRE: 8 15:54:18 -1720.331789* 0.0051 FIRE: 9 15:54:18 -1720.331801* 0.0039 FIRE: 10 15:54:18 -1720.331805* 0.0037 FIRE: 11 15:54:18 -1720.331812* 0.0034 FIRE: 12 15:54:18 -1720.331821* 0.0030 FIRE: 13 15:54:18 -1720.331831* 0.0025 FIRE: 14 15:54:18 -1720.331842* 0.0022 FIRE: 15 15:54:18 -1720.331852* 0.0020 FIRE: 16 15:54:18 -1720.331860* 0.0018 FIRE: 17 15:54:18 -1720.331867* 0.0014 FIRE: 18 15:54:18 -1720.331872* 0.0009 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.393548 Iterations: 178 Function evaluations: 389 Current VFE: -6.393547901393504 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 4906.960495558955 Current Relaxation Volume: -78.66634530061583 Current Cell: [[ 1.69930308e+01 0.00000000e+00 0.00000000e+00] [ 4.91664017e-05 1.69930310e+01 0.00000000e+00] [-4.52675668e-05 8.79726188e-05 1.69930317e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:21 -1720.331943* 0.0021 FIRE: 1 15:54:21 -1720.331945* 0.0019 FIRE: 2 15:54:21 -1720.331948* 0.0014 FIRE: 3 15:54:21 -1720.331952* 0.0012 FIRE: 4 15:54:21 -1720.331956* 0.0010 FIRE: 5 15:54:21 -1720.331959* 0.0011 FIRE: 6 15:54:21 -1720.331962* 0.0012 FIRE: 7 15:54:21 -1720.331965* 0.0012 FIRE: 8 15:54:21 -1720.331970* 0.0012 FIRE: 9 15:54:21 -1720.331975* 0.0011 FIRE: 10 15:54:21 -1720.331981* 0.0012 FIRE: 11 15:54:21 -1720.331986* 0.0012 FIRE: 12 15:54:21 -1720.331991* 0.0013 FIRE: 13 15:54:21 -1720.331996* 0.0014 FIRE: 14 15:54:21 -1720.332002* 0.0016 FIRE: 15 15:54:21 -1720.332009* 0.0018 FIRE: 16 15:54:21 -1720.332019* 0.0022 FIRE: 17 15:54:21 -1720.332033* 0.0026 FIRE: 18 15:54:21 -1720.332055* 0.0032 FIRE: 19 15:54:21 -1720.332095* 0.0042 FIRE: 20 15:54:21 -1720.332166* 0.0054 FIRE: 21 15:54:21 -1720.332306* 0.0072 FIRE: 22 15:54:21 -1720.332591* 0.0097 FIRE: 23 15:54:21 -1720.333197* 0.0131 FIRE: 24 15:54:21 -1720.334527* 0.0169 FIRE: 25 15:54:21 -1720.337358* 0.0388 FIRE: 26 15:54:21 -1720.338275* 0.1108 FIRE: 27 15:54:21 -1720.339871* 0.1094 FIRE: 28 15:54:21 -1720.344013* 0.1048 FIRE: 29 15:54:21 -1720.345892* 0.1097 FIRE: 30 15:54:21 -1720.346064* 0.1103 FIRE: 31 15:54:21 -1720.346380* 0.1115 FIRE: 32 15:54:21 -1720.346799* 0.1131 FIRE: 33 15:54:21 -1720.347290* 0.1151 FIRE: 34 15:54:21 -1720.347856* 0.1169 FIRE: 35 15:54:21 -1720.348532* 0.1184 FIRE: 36 15:54:21 -1720.349356* 0.1189 FIRE: 37 15:54:21 -1720.350462* 0.1177 FIRE: 38 15:54:21 -1720.351889* 0.1134 FIRE: 39 15:54:21 -1720.353626* 0.1038 FIRE: 40 15:54:21 -1720.355636* 0.0861 FIRE: 41 15:54:21 -1720.357902* 0.0692 FIRE: 42 15:54:21 -1720.360351* 0.0663 FIRE: 43 15:54:21 -1720.362755* 0.0495 FIRE: 44 15:54:21 -1720.365011* 0.0472 FIRE: 45 15:54:21 -1720.367345* 0.0470 FIRE: 46 15:54:21 -1720.370000* 0.0600 FIRE: 47 15:54:21 -1720.373513* 0.0431 FIRE: 48 15:54:21 -1720.378287* 0.0355 FIRE: 49 15:54:21 -1720.384400* 0.0284 FIRE: 50 15:54:21 -1720.391919* 0.0249 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.456482 Iterations: 651 Function evaluations: 1114 Current VFE: -6.456481739201308 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 4908.199819925445 Current Relaxation Volume: -79.90566966710594 Current Cell: [[ 1.69934688e+01 0.00000000e+00 0.00000000e+00] [ 1.28814238e-02 1.69956413e+01 0.00000000e+00] [-1.75259018e-02 1.52059069e-02 1.69942750e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:30 -1720.394877* 0.0270 FIRE: 1 15:54:30 -1720.395206* 0.0258 FIRE: 2 15:54:30 -1720.395802* 0.0254 FIRE: 3 15:54:30 -1720.396577* 0.0252 FIRE: 4 15:54:30 -1720.397468* 0.0249 FIRE: 5 15:54:30 -1720.398463* 0.0245 FIRE: 6 15:54:30 -1720.399582* 0.0239 FIRE: 7 15:54:30 -1720.400842* 0.0232 FIRE: 8 15:54:30 -1720.402389* 0.0220 FIRE: 9 15:54:30 -1720.404271* 0.0224 FIRE: 10 15:54:30 -1720.406591* 0.0229 FIRE: 11 15:54:30 -1720.409514* 0.0222 FIRE: 12 15:54:30 -1720.413206* 0.0209 FIRE: 13 15:54:30 -1720.417867* 0.0198 FIRE: 14 15:54:30 -1720.423788* 0.0209 FIRE: 15 15:54:30 -1720.431299* 0.0225 FIRE: 16 15:54:30 -1720.440914* 0.0231 FIRE: 17 15:54:30 -1720.453243* 0.0263 FIRE: 18 15:54:30 -1720.469287* 0.0337 FIRE: 19 15:54:30 -1720.490538* 0.0404 FIRE: 20 15:54:30 -1720.518954* 0.0382 FIRE: 21 15:54:30 -1720.555881* 0.0457 FIRE: 22 15:54:30 -1720.592231* 0.0573 FIRE: 23 15:54:30 -1720.626303* 0.0523 FIRE: 24 15:54:30 -1720.656367* 0.0944 FIRE: 25 15:54:30 -1720.681424* 0.1518 FIRE: 26 15:54:30 -1720.691799* 0.1505 FIRE: 27 15:54:30 -1720.698384* 0.0778 FIRE: 28 15:54:30 -1720.703277* 0.0536 FIRE: 29 15:54:30 -1720.704784* 0.1118 FIRE: 30 15:54:30 -1720.705889* 0.0984 FIRE: 31 15:54:30 -1720.707744* 0.0733 FIRE: 32 15:54:30 -1720.709814* 0.0549 FIRE: 33 15:54:30 -1720.711659* 0.0552 FIRE: 34 15:54:30 -1720.713203* 0.0557 FIRE: 35 15:54:30 -1720.714766* 0.0621 FIRE: 36 15:54:30 -1720.716778* 0.0712 FIRE: 37 15:54:30 -1720.719794* 0.0658 FIRE: 38 15:54:30 -1720.723901* 0.0561 FIRE: 39 15:54:30 -1720.728738* 0.0560 FIRE: 40 15:54:30 -1720.733943* 0.0584 FIRE: 41 15:54:30 -1720.740062* 0.0606 FIRE: 42 15:54:30 -1720.748178* 0.0616 FIRE: 43 15:54:30 -1720.758244* 0.0615 FIRE: 44 15:54:30 -1720.769723* 0.0615 FIRE: 45 15:54:30 -1720.784081* 0.0604 FIRE: 46 15:54:30 -1720.801798* 0.0567 FIRE: 47 15:54:30 -1720.822688* 0.0596 FIRE: 48 15:54:30 -1720.848160* 0.0583 FIRE: 49 15:54:30 -1720.877962* 0.0546 FIRE: 50 15:54:30 -1720.912458* 0.0631 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.019719 Iterations: 578 Function evaluations: 981 Current VFE: -7.019718989305602 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 4920.908838503395 Current Relaxation Volume: -92.61468824505573 Current Cell: [[17.02027855 0. 0. ] [ 0.01734527 17.0064518 0. ] [-0.09176387 0.03042395 17.00062719]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:38 -1720.958114* 0.0715 FIRE: 1 15:54:38 -1720.960822* 0.0633 FIRE: 2 15:54:38 -1720.965575* 0.0590 FIRE: 3 15:54:38 -1720.971470* 0.0573 FIRE: 4 15:54:38 -1720.977906* 0.0562 FIRE: 5 15:54:38 -1720.984806* 0.0554 FIRE: 6 15:54:38 -1720.992353* 0.0544 FIRE: 7 15:54:38 -1721.000617* 0.0582 FIRE: 8 15:54:38 -1721.010499* 0.0613 FIRE: 9 15:54:38 -1721.022241* 0.0618 FIRE: 10 15:54:38 -1721.036309* 0.0582 FIRE: 11 15:54:38 -1721.053127* 0.0507 FIRE: 12 15:54:38 -1721.073036* 0.0473 FIRE: 13 15:54:38 -1721.096283* 0.0498 FIRE: 14 15:54:38 -1721.122526* 0.0546 FIRE: 15 15:54:38 -1721.151506* 0.0603 FIRE: 16 15:54:38 -1721.182915* 0.0646 FIRE: 17 15:54:38 -1721.218100* 0.0707 FIRE: 18 15:54:38 -1721.261581* 0.0936 FIRE: 19 15:54:38 -1721.315077* 0.0959 FIRE: 20 15:54:38 -1721.379343* 0.0986 FIRE: 21 15:54:38 -1721.450322* 0.0988 FIRE: 22 15:54:38 -1721.517267* 0.1069 FIRE: 23 15:54:38 -1721.577814* 0.1062 FIRE: 24 15:54:38 -1721.640429* 0.0945 FIRE: 25 15:54:38 -1721.706329* 0.1029 FIRE: 26 15:54:38 -1721.774461* 0.0896 FIRE: 27 15:54:38 -1721.844375* 0.0982 FIRE: 28 15:54:38 -1721.910969* 0.1067 FIRE: 29 15:54:38 -1721.968445* 0.1121 FIRE: 30 15:54:38 -1722.020721* 0.0989 FIRE: 31 15:54:38 -1722.071669* 0.0855 FIRE: 32 15:54:38 -1722.116752* 0.1291 FIRE: 33 15:54:38 -1722.154839* 0.1269 FIRE: 34 15:54:38 -1722.187117* 0.1099 FIRE: 35 15:54:38 -1722.216262* 0.1313 FIRE: 36 15:54:38 -1722.243011* 0.1093 FIRE: 37 15:54:38 -1722.270857* 0.0958 FIRE: 38 15:54:38 -1722.297369* 0.0928 FIRE: 39 15:54:38 -1722.320894* 0.1019 FIRE: 40 15:54:38 -1722.364284* 0.1853 FIRE: 41 15:54:38 -1722.392250* 0.0845 FIRE: 42 15:54:38 -1722.396465* 0.1571 FIRE: 43 15:54:38 -1722.403338* 0.1150 FIRE: 44 15:54:38 -1722.411714* 0.0772 FIRE: 45 15:54:38 -1722.416797* 0.0844 FIRE: 46 15:54:38 -1722.419984* 0.1253 FIRE: 47 15:54:38 -1722.425791* 0.1140 FIRE: 48 15:54:38 -1722.435467* 0.0961 FIRE: 49 15:54:38 -1722.446694* 0.0981 FIRE: 50 15:54:38 -1722.458543* 0.0994 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -8.683196 Iterations: 655 Function evaluations: 1103 Current VFE: -8.68319621351111 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 4938.715598774318 Current Relaxation Volume: -110.42144851597914 Current Cell: [[17.0929135 0. 0. ] [ 0.0330477 16.98910886 0. ] [-0.22384566 0.09146786 17.0069848 ]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:46 -1722.621591* 0.1318 FIRE: 1 15:54:46 -1722.629224* 0.1298 FIRE: 2 15:54:46 -1722.642344* 0.1265 FIRE: 3 15:54:46 -1722.657857* 0.1230 FIRE: 4 15:54:46 -1722.673450* 0.1205 FIRE: 5 15:54:46 -1722.688654* 0.1193 FIRE: 6 15:54:46 -1722.704340* 0.1184 FIRE: 7 15:54:46 -1722.721267* 0.1162 FIRE: 8 15:54:46 -1722.741348* 0.1106 FIRE: 9 15:54:46 -1722.764466* 0.1122 FIRE: 10 15:54:46 -1722.791197* 0.1257 FIRE: 11 15:54:46 -1722.822871* 0.1395 FIRE: 12 15:54:46 -1722.860041* 0.1476 FIRE: 13 15:54:46 -1722.903076* 0.1314 FIRE: 14 15:54:46 -1722.951990* 0.1009 FIRE: 15 15:54:46 -1723.004030* 0.1200 FIRE: 16 15:54:46 -1723.061557* 0.2176 FIRE: 17 15:54:46 -1723.127612* 0.1208 FIRE: 18 15:54:46 -1723.199633* 0.0948 FIRE: 19 15:54:46 -1723.276383* 0.1118 FIRE: 20 15:54:46 -1723.357503* 0.1255 FIRE: 21 15:54:46 -1723.439937* 0.1237 FIRE: 22 15:54:46 -1723.525628* 0.1155 FIRE: 23 15:54:46 -1723.618299* 0.1183 FIRE: 24 15:54:46 -1723.715928* 0.1335 FIRE: 25 15:54:46 -1723.816638* 0.1530 FIRE: 26 15:54:46 -1723.920603* 0.1601 FIRE: 27 15:54:46 -1724.027065* 0.1483 FIRE: 28 15:54:46 -1724.133931* 0.1399 FIRE: 29 15:54:46 -1724.241352* 0.1725 FIRE: 30 15:54:46 -1724.355219* 0.1401 FIRE: 31 15:54:46 -1724.471331* 0.1450 FIRE: 32 15:54:46 -1724.583982* 0.1588 FIRE: 33 15:54:46 -1724.693941* 0.1590 FIRE: 34 15:54:46 -1724.803678* 0.1314 FIRE: 35 15:54:46 -1724.915599* 0.1423 FIRE: 36 15:54:46 -1725.033455* 0.1589 FIRE: 37 15:54:46 -1725.160743* 0.1713 FIRE: 38 15:54:46 -1725.298851* 0.1874 FIRE: 39 15:54:46 -1725.448463* 0.2148 FIRE: 40 15:54:46 -1725.608630* 0.2501 FIRE: 41 15:54:46 -1725.772413* 0.3126 FIRE: 42 15:54:46 -1725.930043* 0.3329 FIRE: 43 15:54:46 -1726.076845* 0.2917 FIRE: 44 15:54:46 -1726.214817* 0.2506 FIRE: 45 15:54:46 -1726.350527* 0.2899 FIRE: 46 15:54:46 -1726.487790* 0.2654 FIRE: 47 15:54:46 -1726.625411* 0.2596 FIRE: 48 15:54:46 -1726.760732* 0.2565 FIRE: 49 15:54:46 -1726.893501* 0.2892 FIRE: 50 15:54:46 -1727.025021* 0.2806 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.825937 Iterations: 672 Function evaluations: 1127 Current VFE: -15.825937485371924 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 5028.3899739168855 Current Relaxation Volume: -200.09582365854658 Current Cell: [[17.19801586 0. 0. ] [ 0.33297348 17.08528502 0. ] [-0.40199683 0.36762567 17.1130878 ]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:55 -1729.764332* 0.5854 FIRE: 1 15:54:55 -1729.912870* 0.5356 FIRE: 2 15:54:55 -1730.171140* 0.4592 FIRE: 3 15:54:55 -1730.479938* 0.4000 FIRE: 4 15:54:55 -1730.788316* 0.3945 FIRE: 5 15:54:55 -1731.075596* 0.3924 FIRE: 6 15:54:55 -1731.347776* 0.3775 FIRE: 7 15:54:55 -1731.613407* 0.3280 FIRE: 8 15:54:55 -1731.892824* 0.2891 FIRE: 9 15:54:55 -1732.157420* 0.3263 FIRE: 10 15:54:55 -1732.430216* 0.3558 FIRE: 11 15:54:55 -1732.724958* 0.3744 FIRE: 12 15:54:55 -1733.037498* 0.4217 FIRE: 13 15:54:55 -1733.361876* 0.4746 FIRE: 14 15:54:55 -1733.700873* 0.5324 FIRE: 15 15:54:55 -1734.058712* 0.5920 FIRE: 16 15:54:55 -1734.433806* 0.6466 FIRE: 17 15:54:55 -1734.823023* 0.6846 FIRE: 18 15:54:55 -1735.225260* 0.6995 FIRE: 19 15:54:55 -1735.638805* 0.6988 FIRE: 20 15:54:55 -1736.058537* 0.7712 FIRE: 21 15:54:55 -1736.476104* 0.7976 FIRE: 22 15:54:55 -1736.879024* 0.7355 FIRE: 23 15:54:55 -1737.249898* 0.5870 FIRE: 24 15:54:55 -1737.572789* 0.4711 FIRE: 25 15:54:55 -1737.837546* 0.4890 FIRE: 26 15:54:55 -1738.038391* 0.4567 FIRE: 27 15:54:55 -1738.168831* 0.3787 FIRE: 28 15:54:55 -1738.221539* 0.5059 FIRE: 29 15:54:55 -1738.323134* 0.2550 FIRE: 30 15:54:55 -1738.365985* 0.1042 FIRE: 31 15:54:55 -1738.368765* 0.1838 FIRE: 32 15:54:55 -1738.375327* 0.1416 FIRE: 33 15:54:55 -1738.383873* 0.0805 FIRE: 34 15:54:55 -1738.389119* 0.0758 FIRE: 35 15:54:55 -1738.390108* 0.0918 FIRE: 36 15:54:55 -1738.390587* 0.0869 FIRE: 37 15:54:55 -1738.391471* 0.0774 FIRE: 38 15:54:55 -1738.392629* 0.0745 FIRE: 39 15:54:55 -1738.393903* 0.0741 FIRE: 40 15:54:55 -1738.395151* 0.0736 FIRE: 41 15:54:55 -1738.396283* 0.0731 FIRE: 42 15:54:55 -1738.397292* 0.0726 FIRE: 43 15:54:55 -1738.398349* 0.0718 FIRE: 44 15:54:55 -1738.399593* 0.0707 FIRE: 45 15:54:55 -1738.401193* 0.0692 FIRE: 46 15:54:55 -1738.403236* 0.0670 FIRE: 47 15:54:55 -1738.405601* 0.0642 FIRE: 48 15:54:56 -1738.407940* 0.0607 FIRE: 49 15:54:56 -1738.409960* 0.0566 FIRE: 50 15:54:56 -1738.411800* 0.0517 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.632487 Iterations: 421 Function evaluations: 729 Current VFE: -26.632486812510933 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 5104.949528346284 Current Relaxation Volume: -276.6553780879449 Current Cell: [[17.23197791 0. 0. ] [ 0.5327293 17.21367573 0. ] [-0.53974631 0.55116015 17.21007274]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:01 -1740.570882* 0.2468 FIRE: 1 15:55:01 -1740.596249* 0.2293 FIRE: 2 15:55:01 -1740.637536* 0.1951 FIRE: 3 15:55:01 -1740.680440* 0.1464 FIRE: 4 15:55:01 -1740.712650* 0.1246 FIRE: 5 15:55:01 -1740.729241* 0.1185 FIRE: 6 15:55:01 -1740.732723* 0.1092 FIRE: 7 15:55:01 -1740.733671* 0.1083 FIRE: 8 15:55:01 -1740.735441* 0.1071 FIRE: 9 15:55:01 -1740.737806* 0.1053 FIRE: 10 15:55:01 -1740.740471* 0.1030 FIRE: 11 15:55:01 -1740.743135* 0.1002 FIRE: 12 15:55:01 -1740.745538* 0.0968 FIRE: 13 15:55:01 -1740.747513* 0.0929 FIRE: 14 15:55:01 -1740.749150* 0.0879 FIRE: 15 15:55:01 -1740.750405* 0.0816 FIRE: 16 15:55:01 -1740.751372* 0.0738 FIRE: 17 15:55:01 -1740.752216* 0.0642 FIRE: 18 15:55:01 -1740.753047* 0.0527 FIRE: 19 15:55:01 -1740.753873* 0.0391 FIRE: 20 15:55:01 -1740.754650* 0.0268 FIRE: 21 15:55:01 -1740.755347* 0.0211 FIRE: 22 15:55:01 -1740.755842* 0.0261 FIRE: 23 15:55:01 -1740.755945* 0.0249 FIRE: 24 15:55:01 -1740.756131* 0.0226 FIRE: 25 15:55:01 -1740.756362* 0.0194 FIRE: 26 15:55:01 -1740.756597* 0.0155 FIRE: 27 15:55:01 -1740.756796* 0.0130 FIRE: 28 15:55:01 -1740.756936* 0.0116 FIRE: 29 15:55:01 -1740.757017* 0.0101 FIRE: 30 15:55:01 -1740.757061* 0.0084 FIRE: 31 15:55:01 -1740.757089* 0.0100 FIRE: 32 15:55:01 -1740.757120* 0.0105 FIRE: 33 15:55:01 -1740.757155* 0.0090 FIRE: 34 15:55:01 -1740.757178* 0.0074 FIRE: 35 15:55:01 -1740.757185* 0.0072 FIRE: 36 15:55:01 -1740.757198* 0.0070 FIRE: 37 15:55:01 -1740.757217* 0.0066 FIRE: 38 15:55:01 -1740.757240* 0.0061 FIRE: 39 15:55:01 -1740.757264* 0.0054 FIRE: 40 15:55:01 -1740.757287* 0.0047 FIRE: 41 15:55:01 -1740.757309* 0.0039 FIRE: 42 15:55:01 -1740.757328* 0.0031 FIRE: 43 15:55:01 -1740.757341* 0.0026 FIRE: 44 15:55:01 -1740.757347* 0.0021 FIRE: 45 15:55:01 -1740.757344* 0.0021 FIRE: 46 15:55:01 -1740.757345* 0.0020 FIRE: 47 15:55:01 -1740.757345* 0.0020 FIRE: 48 15:55:01 -1740.757346* 0.0019 FIRE: 49 15:55:01 -1740.757347* 0.0018 FIRE: 50 15:55:01 -1740.757348* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.827137 Iterations: 204 Function evaluations: 421 Current VFE: -26.827137094834598 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 5107.986341757368 Current Relaxation Volume: -279.6921914990289 Current Cell: [[17.2315983 0. 0. ] [ 0.54734283 17.22103831 0. ] [-0.55012534 0.56527461 17.21332753]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:05 -1740.765532* 0.0082 FIRE: 1 15:55:05 -1740.765591* 0.0075 FIRE: 2 15:55:05 -1740.765686* 0.0062 FIRE: 3 15:55:05 -1740.765781* 0.0045 FIRE: 4 15:55:05 -1740.765847* 0.0029 FIRE: 5 15:55:05 -1740.765870* 0.0025 FIRE: 6 15:55:05 -1740.765871* 0.0025 FIRE: 7 15:55:05 -1740.765874* 0.0023 FIRE: 8 15:55:05 -1740.765877* 0.0021 FIRE: 9 15:55:05 -1740.765880* 0.0018 FIRE: 10 15:55:05 -1740.765883* 0.0016 FIRE: 11 15:55:05 -1740.765886* 0.0013 FIRE: 12 15:55:05 -1740.765888* 0.0010 FIRE: 13 15:55:05 -1740.765890* 0.0010 FIRE: 14 15:55:05 -1740.765891* 0.0012 FIRE: 15 15:55:05 -1740.765893* 0.0012 FIRE: 16 15:55:05 -1740.765895* 0.0011 FIRE: 17 15:55:05 -1740.765896* 0.0009 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.827515 Iterations: 237 Function evaluations: 470 Current VFE: -26.827515162815644 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 5108.03034092892 Current Relaxation Volume: -279.736190670581 Current Cell: [[17.23143699 0. 0. ] [ 0.54797771 17.22137068 0. ] [-0.55064699 0.5658419 17.21330473]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:08 -1740.765910* 0.0012 FIRE: 1 15:55:08 -1740.765911* 0.0010 FIRE: 2 15:55:08 -1740.765912* 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.827518 Iterations: 249 Function evaluations: 470 Current VFE: -26.827517574867215 Energy of Supercell: -1717.915050126852 Unrelaxed Cell Volume: 4828.294150258339 Current Relaxed Cell Volume: 5108.0304862499515 Current Relaxation Volume: -279.7363359916126 Current Cell: [[17.23142835 0. 0. ] [ 0.54799736 17.22138374 0. ] [-0.55065276 0.5658593 17.2133008 ]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:12 -1740.765912* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.827518 Iterations: 243 Function evaluations: 456 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:15 -1740.765912* 0.0007 FIRE: 1 15:55:15 -1740.765913* 0.0007 FIRE: 2 15:55:15 -1740.765914* 0.0005 FIRE: 3 15:55:15 -1740.765914* 0.0004 FIRE: 4 15:55:15 -1740.765915* 0.0003 FIRE: 5 15:55:15 -1740.765916* 0.0003 FIRE: 6 15:55:15 -1740.765916* 0.0004 FIRE: 7 15:55:15 -1740.765917* 0.0004 FIRE: 8 15:55:15 -1740.765917* 0.0003 FIRE: 9 15:55:15 -1740.765917* 0.0002 FIRE: 10 15:55:15 -1740.765918* 0.0002 FIRE: 11 15:55:15 -1740.765918* 0.0002 FIRE: 12 15:55:15 -1740.765918* 0.0002 FIRE: 13 15:55:15 -1740.765918* 0.0002 FIRE: 14 15:55:15 -1740.765918* 0.0001 FIRE: 15 15:55:15 -1740.765918* 0.0001 FIRE: 16 15:55:15 -1740.765918* 0.0001 FIRE: 17 15:55:15 -1740.765918* 0.0001 FIRE: 18 15:55:15 -1740.765918* 0.0001 FIRE: 19 15:55:15 -1740.765918* 0.0001 FIRE: 20 15:55:15 -1740.765918* 0.0001 Optimization terminated successfully. Current function value: -26.827523 Iterations: 285 Function evaluations: 585 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -26.827523248710804 Vacancy Formation Energy (unrelaxed): 1.8602999003574041 Unrelaxed Cell Volume: 4828.294150258339 Relaxed Cell Volume: 5108.0304862499515 Relaxation Volume: -279.7363359916126 Relaxed Cell Vector: [17.231400351388054, 0.548051172712722, 17.22141824232147, -0.5507024999502695, 0.5658950475212382, 17.213298573484522] Unrelaxed Cell Vector: [16.901733130216606, 0.0, 16.901733130216606, 0.0, 0.0, 16.901733130216606] Relaxed Cell: [[17.23140035 0. 0. ] [ 0.54805117 17.22141824 0. ] [-0.5507025 0.56589505 17.21329857]] Unrelaxed Cell: [[16.90173313 0. 0. ] [ 0. 16.90173313 0. ] [ 0. 0. 16.90173313]] Supercell Size: 7 Unrelaxed Cell: [[19.71868865 0. 0. ] [ 0. 19.71868865 0. ] [ 0. 0. 19.71868865]] Unrelaxed Cell Vector: [19.718688651919372, 0.0, 19.718688651919372, 0.0, 0.0, 19.718688651919372] Unrelaxed Cell Energy: -2727.9854731180158 Energy of Unrelaxed Cell With Vacancy: -2727.9854731180158 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:20 -2722.148518* 0.5867 FIRE: 1 15:55:20 -2722.177421* 0.5841 FIRE: 2 15:55:20 -2722.235040* 0.5847 FIRE: 3 15:55:20 -2722.322701* 0.5941 FIRE: 4 15:55:20 -2722.443608* 0.6011 FIRE: 5 15:55:20 -2722.597589* 0.5708 FIRE: 6 15:55:20 -2722.772404* 0.4716 FIRE: 7 15:55:20 -2722.947272* 0.3852 FIRE: 8 15:55:20 -2723.131833* 0.4522 FIRE: 9 15:55:20 -2723.348555* 0.4171 FIRE: 10 15:55:20 -2723.608822* 0.4545 FIRE: 11 15:55:20 -2723.866667* 0.5037 FIRE: 12 15:55:20 -2724.142074* 0.4707 FIRE: 13 15:55:20 -2724.446885* 0.3798 FIRE: 14 15:55:20 -2724.730058* 0.2167 FIRE: 15 15:55:20 -2724.979377* 0.2250 FIRE: 16 15:55:20 -2725.262648* 0.3061 FIRE: 17 15:55:20 -2725.619179* 0.2962 FIRE: 18 15:55:20 -2726.015501* 0.2923 FIRE: 19 15:55:20 -2726.409209* 0.2847 FIRE: 20 15:55:20 -2726.792521* 0.2736 FIRE: 21 15:55:20 -2727.178812* 0.2450 FIRE: 22 15:55:20 -2727.571038* 0.1962 FIRE: 23 15:55:20 -2727.952777* 0.1922 FIRE: 24 15:55:20 -2728.306109* 0.2357 FIRE: 25 15:55:20 -2728.629350* 0.2788 FIRE: 26 15:55:20 -2728.937393* 0.3176 FIRE: 27 15:55:20 -2729.248781* 0.3490 FIRE: 28 15:55:20 -2729.571648* 0.3668 FIRE: 29 15:55:20 -2729.897943* 0.3572 FIRE: 30 15:55:20 -2730.207729* 0.3038 FIRE: 31 15:55:20 -2730.479978* 0.2695 FIRE: 32 15:55:20 -2730.701363* 0.2378 FIRE: 33 15:55:20 -2730.872063* 0.1874 FIRE: 34 15:55:20 -2731.000200* 0.2071 FIRE: 35 15:55:20 -2731.097389* 0.1948 FIRE: 36 15:55:20 -2731.180313* 0.2840 FIRE: 37 15:55:20 -2731.264771* 0.3167 FIRE: 38 15:55:20 -2731.351600* 0.2724 FIRE: 39 15:55:20 -2731.427222* 0.1904 FIRE: 40 15:55:20 -2731.481790* 0.1662 FIRE: 41 15:55:20 -2731.765390* 0.1842 FIRE: 42 15:55:20 -2731.909587* 0.1286 FIRE: 43 15:55:20 -2732.028696* 0.1022 FIRE: 44 15:55:20 -2732.119334* 0.1484 FIRE: 45 15:55:20 -2732.211546* 0.2113 FIRE: 46 15:55:20 -2732.337742* 0.1447 FIRE: 47 15:55:20 -2732.478464* 0.1336 FIRE: 48 15:55:20 -2732.620163* 0.1064 FIRE: 49 15:55:20 -2732.760612* 0.1240 FIRE: 50 15:55:20 -2732.899160* 0.0691 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -9.385926 Iterations: 213 Function evaluations: 437 Current VFE: -9.385926246901818 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 7753.533254322677 Current Relaxation Volume: -86.38096942171615 Current Cell: [[ 1.97924642e+01 0.00000000e+00 0.00000000e+00] [ 7.25540020e-05 1.97924647e+01 0.00000000e+00] [-2.13210784e-05 5.82040177e-05 1.97924659e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:25 -2733.394744* 0.0844 FIRE: 1 15:55:25 -2733.408365* 0.0818 FIRE: 2 15:55:25 -2733.433651* 0.0767 FIRE: 3 15:55:25 -2733.467420* 0.0697 FIRE: 4 15:55:25 -2733.506465* 0.0662 FIRE: 5 15:55:25 -2733.548739* 0.0716 FIRE: 6 15:55:25 -2733.593925* 0.0814 FIRE: 7 15:55:25 -2733.643071* 0.0896 FIRE: 8 15:55:25 -2733.703769* 0.0946 FIRE: 9 15:55:25 -2733.779782* 0.0921 FIRE: 10 15:55:25 -2733.874565* 0.0762 FIRE: 11 15:55:25 -2733.990591* 0.0740 FIRE: 12 15:55:25 -2734.128899* 0.0879 FIRE: 13 15:55:25 -2734.277093* 0.1141 FIRE: 14 15:55:25 -2734.421936* 0.1444 FIRE: 15 15:55:25 -2734.565418* 0.1723 FIRE: 16 15:55:25 -2734.709018* 0.1942 FIRE: 17 15:55:25 -2734.852431* 0.2015 FIRE: 18 15:55:25 -2734.987733* 0.1755 FIRE: 19 15:55:25 -2735.100316* 0.0932 FIRE: 20 15:55:25 -2735.171355* 0.1082 FIRE: 21 15:55:25 -2735.192194* 0.1825 FIRE: 22 15:55:25 -2735.220174* 0.1026 FIRE: 23 15:55:25 -2735.248132* 0.0455 FIRE: 24 15:55:25 -2735.265503* 0.0724 FIRE: 25 15:55:25 -2735.281753* 0.0910 FIRE: 26 15:55:25 -2735.299710* 0.0691 FIRE: 27 15:55:25 -2735.314395* 0.0710 FIRE: 28 15:55:25 -2735.324942* 0.0584 FIRE: 29 15:55:25 -2735.336365* 0.0353 FIRE: 30 15:55:25 -2735.350595* 0.0436 FIRE: 31 15:55:25 -2735.364067* 0.0390 FIRE: 32 15:55:25 -2735.377066* 0.0523 FIRE: 33 15:55:25 -2735.395183* 0.0467 FIRE: 34 15:55:25 -2735.417024* 0.0535 FIRE: 35 15:55:25 -2735.438358* 0.0552 FIRE: 36 15:55:25 -2735.460509* 0.0788 FIRE: 37 15:55:25 -2735.484777* 0.1168 FIRE: 38 15:55:25 -2735.496886* 0.0840 FIRE: 39 15:55:25 -2735.502909* 0.1078 FIRE: 40 15:55:25 -2735.514953* 0.0589 FIRE: 41 15:55:25 -2735.520395* 0.0680 FIRE: 42 15:55:25 -2735.522496* 0.0613 FIRE: 43 15:55:25 -2735.525007* 0.0545 FIRE: 44 15:55:26 -2735.526477* 0.0448 FIRE: 45 15:55:26 -2735.527409* 0.0514 FIRE: 46 15:55:26 -2735.529060* 0.0486 FIRE: 47 15:55:26 -2735.531409* 0.0398 FIRE: 48 15:55:26 -2735.533437* 0.0403 FIRE: 49 15:55:26 -2735.534964* 0.0379 FIRE: 50 15:55:26 -2735.537025* 0.0394 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.614654 Iterations: 184 Function evaluations: 402 Current VFE: -11.614654467306536 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 7787.334667285461 Current Relaxation Volume: -120.18238238450067 Current Cell: [[ 1.98211845e+01 0.00000000e+00 0.00000000e+00] [ 7.36428629e-05 1.98211814e+01 0.00000000e+00] [-2.17335605e-05 5.92135826e-05 1.98211888e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:30 -2735.623472* 0.0549 FIRE: 1 15:55:30 -2735.625515* 0.0463 FIRE: 2 15:55:30 -2735.628706* 0.0389 FIRE: 3 15:55:30 -2735.631890* 0.0303 FIRE: 4 15:55:30 -2735.634451* 0.0281 FIRE: 5 15:55:30 -2735.636548* 0.0280 FIRE: 6 15:55:30 -2735.638515* 0.0305 FIRE: 7 15:55:30 -2735.640312* 0.0264 FIRE: 8 15:55:30 -2735.641807* 0.0295 FIRE: 9 15:55:30 -2735.642900* 0.0372 FIRE: 10 15:55:30 -2735.644005* 0.0253 FIRE: 11 15:55:30 -2735.645253* 0.0204 FIRE: 12 15:55:30 -2735.646321* 0.0293 FIRE: 13 15:55:30 -2735.647338* 0.0258 FIRE: 14 15:55:30 -2735.647946* 0.0159 FIRE: 15 15:55:30 -2735.648133* 0.0144 FIRE: 16 15:55:30 -2735.648439* 0.0116 FIRE: 17 15:55:30 -2735.648771* 0.0084 FIRE: 18 15:55:30 -2735.649068* 0.0101 FIRE: 19 15:55:30 -2735.649330* 0.0114 FIRE: 20 15:55:30 -2735.649591* 0.0112 FIRE: 21 15:55:30 -2735.649865* 0.0091 FIRE: 22 15:55:30 -2735.650159* 0.0091 FIRE: 23 15:55:30 -2735.650441* 0.0104 FIRE: 24 15:55:30 -2735.650722* 0.0107 FIRE: 25 15:55:30 -2735.651069* 0.0109 FIRE: 26 15:55:30 -2735.651522* 0.0131 FIRE: 27 15:55:30 -2735.652104* 0.0147 FIRE: 28 15:55:30 -2735.652934* 0.0156 FIRE: 29 15:55:30 -2735.654232* 0.0187 FIRE: 30 15:55:30 -2735.656233* 0.0204 FIRE: 31 15:55:30 -2735.659386* 0.0229 FIRE: 32 15:55:30 -2735.664425* 0.0258 FIRE: 33 15:55:30 -2735.672402* 0.0296 FIRE: 34 15:55:30 -2735.684515* 0.0297 FIRE: 35 15:55:30 -2735.700539* 0.0305 FIRE: 36 15:55:30 -2735.715416* 0.0514 FIRE: 37 15:55:30 -2735.719276* 0.1484 FIRE: 38 15:55:30 -2735.728780* 0.0418 FIRE: 39 15:55:30 -2735.729491* 0.0396 FIRE: 40 15:55:30 -2735.730620* 0.0351 FIRE: 41 15:55:30 -2735.731880* 0.0286 FIRE: 42 15:55:30 -2735.733241* 0.0323 FIRE: 43 15:55:30 -2735.734786* 0.0308 FIRE: 44 15:55:30 -2735.736416* 0.0213 FIRE: 45 15:55:30 -2735.737904* 0.0175 FIRE: 46 15:55:30 -2735.739385* 0.0228 FIRE: 47 15:55:30 -2735.741157* 0.0228 FIRE: 48 15:55:30 -2735.743333* 0.0230 FIRE: 49 15:55:30 -2735.745842* 0.0198 FIRE: 50 15:55:30 -2735.749089* 0.0156 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -11.746048 Iterations: 419 Function evaluations: 766 Current VFE: -11.746047779365654 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 7794.841254107294 Current Relaxation Volume: -127.68896920633324 Current Cell: [[ 1.98297054e+01 0.00000000e+00 0.00000000e+00] [-1.37979909e-02 1.98197590e+01 0.00000000e+00] [-7.01560855e-04 -2.35971622e-03 1.98331933e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:39 -2735.754866* 0.0225 FIRE: 1 15:55:39 -2735.755199* 0.0211 FIRE: 2 15:55:39 -2735.755781* 0.0193 FIRE: 3 15:55:39 -2735.756505* 0.0179 FIRE: 4 15:55:39 -2735.757312* 0.0172 FIRE: 5 15:55:39 -2735.758208* 0.0164 FIRE: 6 15:55:39 -2735.759221* 0.0153 FIRE: 7 15:55:39 -2735.760343* 0.0133 FIRE: 8 15:55:39 -2735.761677* 0.0137 FIRE: 9 15:55:39 -2735.763261* 0.0156 FIRE: 10 15:55:39 -2735.765199* 0.0141 FIRE: 11 15:55:39 -2735.767592* 0.0137 FIRE: 12 15:55:39 -2735.770523* 0.0140 FIRE: 13 15:55:39 -2735.774165* 0.0141 FIRE: 14 15:55:39 -2735.778647* 0.0147 FIRE: 15 15:55:39 -2735.784190* 0.0151 FIRE: 16 15:55:39 -2735.791080* 0.0158 FIRE: 17 15:55:39 -2735.799784* 0.0168 FIRE: 18 15:55:39 -2735.810897* 0.0179 FIRE: 19 15:55:39 -2735.825342* 0.0185 FIRE: 20 15:55:39 -2735.844468* 0.0289 FIRE: 21 15:55:39 -2735.869926* 0.0538 FIRE: 22 15:55:39 -2735.897536* 0.1634 FIRE: 23 15:55:39 -2735.904575* 0.3373 FIRE: 24 15:55:39 -2735.946307* 0.0959 FIRE: 25 15:55:39 -2735.948888* 0.0662 FIRE: 26 15:55:39 -2735.952267* 0.0651 FIRE: 27 15:55:39 -2735.955124* 0.0654 FIRE: 28 15:55:39 -2735.958357* 0.0732 FIRE: 29 15:55:39 -2735.963519* 0.0703 FIRE: 30 15:55:39 -2735.970489* 0.0614 FIRE: 31 15:55:39 -2735.977865* 0.0564 FIRE: 32 15:55:39 -2735.986118* 0.0519 FIRE: 33 15:55:39 -2735.997185* 0.0538 FIRE: 34 15:55:39 -2736.012040* 0.0446 FIRE: 35 15:55:39 -2736.029421* 0.0465 FIRE: 36 15:55:39 -2736.051895* 0.0427 FIRE: 37 15:55:39 -2736.080360* 0.0377 FIRE: 38 15:55:39 -2736.114490* 0.0419 FIRE: 39 15:55:39 -2736.154648* 0.0498 FIRE: 40 15:55:39 -2736.198501* 0.0522 FIRE: 41 15:55:39 -2736.241731* 0.0769 FIRE: 42 15:55:39 -2736.279222* 0.0725 FIRE: 43 15:55:39 -2736.309325* 0.0783 FIRE: 44 15:55:39 -2736.331988* 0.0573 FIRE: 45 15:55:39 -2736.349477* 0.0529 FIRE: 46 15:55:39 -2736.361418* 0.0701 FIRE: 47 15:55:39 -2736.369367* 0.0414 FIRE: 48 15:55:39 -2736.377343* 0.0632 FIRE: 49 15:55:39 -2736.387183* 0.0358 FIRE: 50 15:55:40 -2736.392478* 0.0521 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -12.527637495133149 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 7815.9760391312675 Current Relaxation Volume: -148.8237542303068 Current Cell: [[19.85122121 0. 0. ] [-0.09491985 19.83858445 0. ] [-0.0734236 -0.08452524 19.84656313]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:53 -2736.536455* 0.0665 FIRE: 1 15:55:53 -2736.541444* 0.0566 FIRE: 2 15:55:53 -2736.549624* 0.0424 FIRE: 3 15:55:53 -2736.558533* 0.0402 FIRE: 4 15:55:53 -2736.566529* 0.0505 FIRE: 5 15:55:53 -2736.573430* 0.0543 FIRE: 6 15:55:53 -2736.579725* 0.0499 FIRE: 7 15:55:53 -2736.585525* 0.0412 FIRE: 8 15:55:53 -2736.591057* 0.0339 FIRE: 9 15:55:53 -2736.596176* 0.0338 FIRE: 10 15:55:53 -2736.601610* 0.0426 FIRE: 11 15:55:53 -2736.607872* 0.0393 FIRE: 12 15:55:53 -2736.614747* 0.0340 FIRE: 13 15:55:53 -2736.622291* 0.0334 FIRE: 14 15:55:53 -2736.629776* 0.0309 FIRE: 15 15:55:53 -2736.636964* 0.0410 FIRE: 16 15:55:53 -2736.644214* 0.0330 FIRE: 17 15:55:53 -2736.651509* 0.0290 FIRE: 18 15:55:53 -2736.657166* 0.0374 FIRE: 19 15:55:53 -2736.661513* 0.0451 FIRE: 20 15:55:53 -2736.663296* 0.0323 FIRE: 21 15:55:53 -2736.665610* 0.0346 FIRE: 22 15:55:53 -2736.667871* 0.0356 FIRE: 23 15:55:53 -2736.670264* 0.0221 FIRE: 24 15:55:53 -2736.672527* 0.0190 FIRE: 25 15:55:53 -2736.674629* 0.0199 FIRE: 26 15:55:53 -2736.676933* 0.0178 FIRE: 27 15:55:53 -2736.679564* 0.0182 FIRE: 28 15:55:53 -2736.682626* 0.0197 FIRE: 29 15:55:53 -2736.686279* 0.0220 FIRE: 30 15:55:53 -2736.690642* 0.0240 FIRE: 31 15:55:53 -2736.696395* 0.0252 FIRE: 32 15:55:53 -2736.704219* 0.0261 FIRE: 33 15:55:53 -2736.714976* 0.0305 FIRE: 34 15:55:53 -2736.730566* 0.0340 FIRE: 35 15:55:54 -2736.753512* 0.0589 FIRE: 36 15:55:54 -2736.779473* 0.1705 FIRE: 37 15:55:54 -2736.768077* 0.4440 FIRE: 38 15:55:54 -2736.829986* 0.1376 FIRE: 39 15:55:54 -2736.834036* 0.0905 FIRE: 40 15:55:54 -2736.838753* 0.0769 FIRE: 41 15:55:54 -2736.841736* 0.0769 FIRE: 42 15:55:54 -2736.844864* 0.1077 FIRE: 43 15:55:54 -2736.850966* 0.1015 FIRE: 44 15:55:54 -2736.859650* 0.0758 FIRE: 45 15:55:54 -2736.868384* 0.0751 FIRE: 46 15:55:54 -2736.877661* 0.0742 FIRE: 47 15:55:54 -2736.890900* 0.0735 FIRE: 48 15:55:54 -2736.909532* 0.0781 FIRE: 49 15:55:54 -2736.931114* 0.0846 FIRE: 50 15:55:54 -2736.959603* 0.1024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -13.007689 Iterations: 386 Function evaluations: 694 Current VFE: -13.007688829127801 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 7828.871390311402 Current Relaxation Volume: -161.71910541044144 Current Cell: [[19.85832575 0. 0. ] [-0.13939737 19.85385842 0. ] [-0.10515694 -0.14859845 19.85690727]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:02 -2737.016507* 0.0910 FIRE: 1 15:56:02 -2737.020059* 0.0916 FIRE: 2 15:56:02 -2737.026235* 0.0929 FIRE: 3 15:56:02 -2737.033865* 0.0951 FIRE: 4 15:56:02 -2737.042338* 0.0982 FIRE: 5 15:56:02 -2737.051771* 0.1022 FIRE: 6 15:56:02 -2737.062416* 0.1068 FIRE: 7 15:56:02 -2737.074187* 0.1115 FIRE: 8 15:56:02 -2737.088256* 0.1163 FIRE: 9 15:56:02 -2737.105157* 0.1197 FIRE: 10 15:56:02 -2737.125754* 0.1195 FIRE: 11 15:56:02 -2737.150106* 0.1116 FIRE: 12 15:56:02 -2737.177428* 0.0926 FIRE: 13 15:56:02 -2737.206538* 0.0633 FIRE: 14 15:56:02 -2737.234718* 0.0594 FIRE: 15 15:56:02 -2737.260267* 0.1273 FIRE: 16 15:56:02 -2737.285538* 0.1222 FIRE: 17 15:56:02 -2737.315819* 0.0919 FIRE: 18 15:56:02 -2737.356165* 0.1155 FIRE: 19 15:56:02 -2737.406502* 0.0863 FIRE: 20 15:56:02 -2737.462700* 0.0656 FIRE: 21 15:56:02 -2737.520976* 0.0777 FIRE: 22 15:56:02 -2737.581883* 0.0758 FIRE: 23 15:56:02 -2737.647538* 0.0792 FIRE: 24 15:56:02 -2737.721749* 0.0892 FIRE: 25 15:56:02 -2737.800978* 0.0901 FIRE: 26 15:56:02 -2737.878659* 0.0996 FIRE: 27 15:56:02 -2737.954347* 0.1271 FIRE: 28 15:56:02 -2738.027805* 0.1352 FIRE: 29 15:56:02 -2738.094682* 0.1143 FIRE: 30 15:56:02 -2738.153005* 0.1114 FIRE: 31 15:56:02 -2738.206467* 0.1179 FIRE: 32 15:56:02 -2738.259410* 0.1003 FIRE: 33 15:56:02 -2738.311377* 0.0856 FIRE: 34 15:56:02 -2738.362587* 0.0986 FIRE: 35 15:56:02 -2738.412752* 0.1082 FIRE: 36 15:56:02 -2738.459833* 0.1001 FIRE: 37 15:56:02 -2738.508057* 0.1376 FIRE: 38 15:56:02 -2738.561053* 0.1268 FIRE: 39 15:56:02 -2738.621699* 0.1371 FIRE: 40 15:56:02 -2738.694030* 0.1197 FIRE: 41 15:56:02 -2738.773695* 0.1270 FIRE: 42 15:56:02 -2738.856017* 0.1395 FIRE: 43 15:56:02 -2738.939143* 0.1060 FIRE: 44 15:56:02 -2739.016202* 0.1067 FIRE: 45 15:56:02 -2739.085307* 0.1526 FIRE: 46 15:56:02 -2739.154068* 0.1588 FIRE: 47 15:56:02 -2739.229098* 0.1416 FIRE: 48 15:56:02 -2739.311277* 0.1474 FIRE: 49 15:56:02 -2739.395514* 0.1579 FIRE: 50 15:56:02 -2739.477764* 0.1716 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.959979 Iterations: 362 Function evaluations: 657 Current VFE: -15.959979463315449 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 7870.161634775177 Current Relaxation Volume: -203.00934987421624 Current Cell: [[19.87756343 0. 0. ] [-0.19762053 19.92357949 0. ] [-0.23994384 -0.32245209 19.87252889]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:10 -2739.968797* 0.1947 FIRE: 1 15:56:10 -2739.997414* 0.1896 FIRE: 2 15:56:10 -2740.048164* 0.1806 FIRE: 3 15:56:10 -2740.111328* 0.1693 FIRE: 4 15:56:10 -2740.178673* 0.1571 FIRE: 5 15:56:10 -2740.246682* 0.1504 FIRE: 6 15:56:10 -2740.315995* 0.1498 FIRE: 7 15:56:10 -2740.388241* 0.1527 FIRE: 8 15:56:10 -2740.472400* 0.1577 FIRE: 9 15:56:10 -2740.571062* 0.1545 FIRE: 10 15:56:10 -2740.689557* 0.1508 FIRE: 11 15:56:10 -2740.833867* 0.1569 FIRE: 12 15:56:10 -2740.998329* 0.1455 FIRE: 13 15:56:10 -2741.156469* 0.1441 FIRE: 14 15:56:10 -2741.310576* 0.1469 FIRE: 15 15:56:10 -2741.464949* 0.1568 FIRE: 16 15:56:10 -2741.620761* 0.1544 FIRE: 17 15:56:10 -2741.776060* 0.1623 FIRE: 18 15:56:10 -2741.929709* 0.1740 FIRE: 19 15:56:10 -2742.082768* 0.1786 FIRE: 20 15:56:10 -2742.236846* 0.1652 FIRE: 21 15:56:10 -2742.391743* 0.1348 FIRE: 22 15:56:10 -2742.545929* 0.1651 FIRE: 23 15:56:10 -2742.699179* 0.1869 FIRE: 24 15:56:10 -2742.851725* 0.1793 FIRE: 25 15:56:10 -2743.002507* 0.1249 FIRE: 26 15:56:10 -2743.151506* 0.1846 FIRE: 27 15:56:10 -2743.301586* 0.2127 FIRE: 28 15:56:10 -2743.453483* 0.1738 FIRE: 29 15:56:10 -2743.605051* 0.1528 FIRE: 30 15:56:10 -2743.757693* 0.1534 FIRE: 31 15:56:10 -2743.914883* 0.1848 FIRE: 32 15:56:10 -2744.077770* 0.2185 FIRE: 33 15:56:10 -2744.248938* 0.2467 FIRE: 34 15:56:10 -2744.431947* 0.2601 FIRE: 35 15:56:10 -2744.629436* 0.2753 FIRE: 36 15:56:10 -2744.843250* 0.3094 FIRE: 37 15:56:10 -2745.073393* 0.3259 FIRE: 38 15:56:10 -2745.314952* 0.3343 FIRE: 39 15:56:10 -2745.560018* 0.3301 FIRE: 40 15:56:10 -2745.805824* 0.3251 FIRE: 41 15:56:10 -2746.054014* 0.3253 FIRE: 42 15:56:10 -2746.302227* 0.3095 FIRE: 43 15:56:10 -2746.542640* 0.2957 FIRE: 44 15:56:10 -2746.764706* 0.3134 FIRE: 45 15:56:10 -2746.958274* 0.3490 FIRE: 46 15:56:10 -2747.124168* 0.3584 FIRE: 47 15:56:10 -2747.272707* 0.3373 FIRE: 48 15:56:10 -2747.411220* 0.3030 FIRE: 49 15:56:10 -2747.541137* 0.2807 FIRE: 50 15:56:10 -2747.663186* 0.2940 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -25.971908 Iterations: 455 Function evaluations: 799 Current VFE: -25.971908271372286 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 7970.936790135012 Current Relaxation Volume: -303.7845052340517 Current Cell: [[20.11939944 0. 0. ] [-0.39217338 19.90949484 0. ] [-0.34558362 -0.60226754 19.89913101]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:19 -2749.980726* 0.3616 FIRE: 1 15:56:19 -2750.101749* 0.3372 FIRE: 2 15:56:19 -2750.313681* 0.3029 FIRE: 3 15:56:19 -2750.571109* 0.2572 FIRE: 4 15:56:19 -2750.834946* 0.2351 FIRE: 5 15:56:19 -2751.087332* 0.2278 FIRE: 6 15:56:19 -2751.329261* 0.2301 FIRE: 7 15:56:19 -2751.566720* 0.2353 FIRE: 8 15:56:19 -2751.828084* 0.2188 FIRE: 9 15:56:19 -2752.092030* 0.1945 FIRE: 10 15:56:19 -2752.360123* 0.2072 FIRE: 11 15:56:19 -2752.634219* 0.2186 FIRE: 12 15:56:19 -2752.907102* 0.2095 FIRE: 13 15:56:19 -2753.176060* 0.2260 FIRE: 14 15:56:19 -2753.445159* 0.2584 FIRE: 15 15:56:19 -2753.718068* 0.2942 FIRE: 16 15:56:19 -2753.995912* 0.3365 FIRE: 17 15:56:19 -2754.279699* 0.3652 FIRE: 18 15:56:19 -2754.572175* 0.3875 FIRE: 19 15:56:19 -2754.878257* 0.4365 FIRE: 20 15:56:19 -2755.202962* 0.4874 FIRE: 21 15:56:19 -2755.548754* 0.5475 FIRE: 22 15:56:19 -2755.916153* 0.6139 FIRE: 23 15:56:19 -2756.304164* 0.6722 FIRE: 24 15:56:19 -2756.709275* 0.7576 FIRE: 25 15:56:19 -2757.124643* 0.8258 FIRE: 26 15:56:19 -2757.540649* 0.8301 FIRE: 27 15:56:19 -2757.944168* 0.7190 FIRE: 28 15:56:19 -2758.322083* 0.5256 FIRE: 29 15:56:19 -2758.664595* 0.4718 FIRE: 30 15:56:19 -2758.963982* 0.4391 FIRE: 31 15:56:19 -2759.215744* 0.3932 FIRE: 32 15:56:19 -2759.418851* 0.4136 FIRE: 33 15:56:19 -2759.574231* 0.5019 FIRE: 34 15:56:19 -2759.682324* 0.4984 FIRE: 35 15:56:19 -2759.744178* 0.4036 FIRE: 36 15:56:19 -2759.764208* 0.4019 FIRE: 37 15:56:19 -2759.934414* 0.2897 FIRE: 38 15:56:19 -2760.018165* 0.1840 FIRE: 39 15:56:19 -2760.055977* 0.1155 FIRE: 40 15:56:19 -2760.081757* 0.1268 FIRE: 41 15:56:19 -2760.112727* 0.1474 FIRE: 42 15:56:19 -2760.164238* 0.1779 FIRE: 43 15:56:19 -2760.232268* 0.2260 FIRE: 44 15:56:20 -2760.318074* 0.2872 FIRE: 45 15:56:20 -2760.438351* 0.3754 FIRE: 46 15:56:20 -2760.588338* 0.4817 FIRE: 47 15:56:20 -2760.754826* 0.5845 FIRE: 48 15:56:20 -2760.913691* 0.5474 FIRE: 49 15:56:20 -2761.035578* 0.3563 FIRE: 50 15:56:20 -2761.099636* 0.2552 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.460854 Iterations: 406 Function evaluations: 722 Current VFE: -40.46085428164906 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 8087.846498203681 Current Relaxation Volume: -420.6942133027205 Current Cell: [[20.45088299 0. 0. ] [-0.4095633 19.90485097 0. ] [-0.40761008 -0.97699621 19.86835476]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:28 -2764.469672* 0.3991 FIRE: 1 15:56:28 -2764.566491* 0.3792 FIRE: 2 15:56:28 -2764.729755* 0.3443 FIRE: 3 15:56:28 -2764.914118* 0.3006 FIRE: 4 15:56:28 -2765.081449* 0.2573 FIRE: 5 15:56:28 -2765.216040* 0.2545 FIRE: 6 15:56:28 -2765.321983* 0.2753 FIRE: 7 15:56:28 -2765.408854* 0.2531 FIRE: 8 15:56:28 -2765.491233* 0.2200 FIRE: 9 15:56:28 -2765.571509* 0.1951 FIRE: 10 15:56:28 -2765.649454* 0.1613 FIRE: 11 15:56:28 -2765.709933* 0.1729 FIRE: 12 15:56:28 -2765.734555* 0.1764 FIRE: 13 15:56:28 -2765.744237* 0.1668 FIRE: 14 15:56:28 -2765.761199* 0.1488 FIRE: 15 15:56:28 -2765.781576* 0.1246 FIRE: 16 15:56:28 -2765.801522* 0.0974 FIRE: 17 15:56:28 -2765.818536* 0.0787 FIRE: 18 15:56:28 -2765.831927* 0.0789 FIRE: 19 15:56:28 -2765.842159* 0.0806 FIRE: 20 15:56:28 -2765.850515* 0.0830 FIRE: 21 15:56:28 -2765.856726* 0.0860 FIRE: 22 15:56:28 -2765.861106* 0.0890 FIRE: 23 15:56:28 -2765.864501* 0.0917 FIRE: 24 15:56:28 -2765.866999* 0.0942 FIRE: 25 15:56:28 -2765.867817* 0.0949 FIRE: 26 15:56:28 -2765.869370* 0.0961 FIRE: 27 15:56:28 -2765.871504* 0.0981 FIRE: 28 15:56:28 -2765.874027* 0.1007 FIRE: 29 15:56:28 -2765.876742* 0.1040 FIRE: 30 15:56:28 -2765.879482* 0.1080 FIRE: 31 15:56:28 -2765.882127* 0.1126 FIRE: 32 15:56:28 -2765.884860* 0.1185 FIRE: 33 15:56:28 -2765.887606* 0.1256 FIRE: 34 15:56:28 -2765.890320* 0.1340 FIRE: 35 15:56:28 -2765.893049* 0.1433 FIRE: 36 15:56:28 -2765.896024* 0.1524 FIRE: 37 15:56:28 -2765.899705* 0.1599 FIRE: 38 15:56:28 -2765.904674* 0.1632 FIRE: 39 15:56:28 -2765.911353* 0.1579 FIRE: 40 15:56:28 -2765.919507* 0.1366 FIRE: 41 15:56:28 -2765.927667* 0.0970 FIRE: 42 15:56:28 -2765.933385* 0.0499 FIRE: 43 15:56:28 -2765.934869* 0.0697 FIRE: 44 15:56:28 -2765.935288* 0.0652 FIRE: 45 15:56:28 -2765.936013* 0.0570 FIRE: 46 15:56:28 -2765.936864* 0.0460 FIRE: 47 15:56:28 -2765.937666* 0.0356 FIRE: 48 15:56:28 -2765.938307* 0.0294 FIRE: 49 15:56:28 -2765.938765* 0.0277 FIRE: 50 15:56:28 -2765.939084* 0.0269 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -42.205064 Iterations: 341 Function evaluations: 609 Current VFE: -42.205063920622706 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 8114.8100250324505 Current Relaxation Volume: -447.65774013148985 Current Cell: [[20.55087856 0. 0. ] [-0.39482919 19.88337032 0. ] [-0.39659949 -1.07514799 19.85902685]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:35 -2766.213882* 0.0611 FIRE: 1 15:56:35 -2766.217009* 0.0578 FIRE: 2 15:56:35 -2766.222188* 0.0515 FIRE: 3 15:56:35 -2766.227767* 0.0504 FIRE: 4 15:56:35 -2766.232262* 0.0491 FIRE: 5 15:56:35 -2766.234973* 0.0470 FIRE: 6 15:56:35 -2766.236126* 0.0439 FIRE: 7 15:56:35 -2766.236448* 0.0399 FIRE: 8 15:56:35 -2766.236602* 0.0398 FIRE: 9 15:56:35 -2766.236895* 0.0394 FIRE: 10 15:56:35 -2766.237303* 0.0389 FIRE: 11 15:56:35 -2766.237789* 0.0382 FIRE: 12 15:56:35 -2766.238315* 0.0374 FIRE: 13 15:56:35 -2766.238840* 0.0365 FIRE: 14 15:56:35 -2766.239329* 0.0354 FIRE: 15 15:56:35 -2766.239797* 0.0341 FIRE: 16 15:56:35 -2766.240208* 0.0325 FIRE: 17 15:56:35 -2766.240544* 0.0307 FIRE: 18 15:56:35 -2766.240825* 0.0286 FIRE: 19 15:56:35 -2766.241105* 0.0264 FIRE: 20 15:56:35 -2766.241454* 0.0239 FIRE: 21 15:56:35 -2766.241915* 0.0213 FIRE: 22 15:56:35 -2766.242477* 0.0184 FIRE: 23 15:56:35 -2766.243052* 0.0152 FIRE: 24 15:56:35 -2766.243520* 0.0121 FIRE: 25 15:56:35 -2766.243820* 0.0129 FIRE: 26 15:56:35 -2766.244017* 0.0137 FIRE: 27 15:56:35 -2766.244223* 0.0143 FIRE: 28 15:56:36 -2766.244490* 0.0147 FIRE: 29 15:56:36 -2766.244818* 0.0148 FIRE: 30 15:56:36 -2766.245234* 0.0166 FIRE: 31 15:56:36 -2766.245848* 0.0179 FIRE: 32 15:56:36 -2766.246769* 0.0167 FIRE: 33 15:56:36 -2766.247980* 0.0161 FIRE: 34 15:56:36 -2766.249479* 0.0195 FIRE: 35 15:56:36 -2766.251247* 0.0226 FIRE: 36 15:56:36 -2766.253361* 0.0388 FIRE: 37 15:56:36 -2766.254802* 0.1343 FIRE: 38 15:56:36 -2766.256432* 0.0851 FIRE: 39 15:56:36 -2766.256818* 0.0610 FIRE: 40 15:56:36 -2766.257141* 0.0317 FIRE: 41 15:56:36 -2766.257181* 0.0530 FIRE: 42 15:56:36 -2766.257226* 0.0486 FIRE: 43 15:56:36 -2766.257304* 0.0404 FIRE: 44 15:56:36 -2766.257397* 0.0350 FIRE: 45 15:56:36 -2766.257486* 0.0295 FIRE: 46 15:56:36 -2766.257565* 0.0290 FIRE: 47 15:56:36 -2766.257638* 0.0340 FIRE: 48 15:56:36 -2766.257721* 0.0397 FIRE: 49 15:56:36 -2766.257841* 0.0422 FIRE: 50 15:56:36 -2766.258012* 0.0403 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -42.251839 Iterations: 212 Function evaluations: 438 Current VFE: -42.25183902055005 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 8115.695967700511 Current Relaxation Volume: -448.54368279954997 Current Cell: [[20.56008805 0. 0. ] [-0.39436789 19.87943362 0. ] [-0.3929972 -1.08675188 19.85622987]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:41 -2766.260657* 0.0407 FIRE: 1 15:56:41 -2766.260764* 0.0352 FIRE: 2 15:56:41 -2766.260940* 0.0301 FIRE: 3 15:56:41 -2766.261148* 0.0305 FIRE: 4 15:56:41 -2766.261384* 0.0331 FIRE: 5 15:56:41 -2766.261663* 0.0336 FIRE: 6 15:56:41 -2766.261983* 0.0307 FIRE: 7 15:56:41 -2766.262330* 0.0284 FIRE: 8 15:56:41 -2766.262753* 0.0328 FIRE: 9 15:56:41 -2766.263301* 0.0341 FIRE: 10 15:56:41 -2766.264004* 0.0287 FIRE: 11 15:56:41 -2766.264865* 0.0311 FIRE: 12 15:56:41 -2766.265951* 0.0316 FIRE: 13 15:56:41 -2766.267323* 0.0306 FIRE: 14 15:56:41 -2766.269093* 0.0354 FIRE: 15 15:56:41 -2766.271436* 0.0317 FIRE: 16 15:56:41 -2766.274609* 0.0351 FIRE: 17 15:56:41 -2766.279007* 0.0479 FIRE: 18 15:56:41 -2766.285333* 0.0564 FIRE: 19 15:56:41 -2766.294845* 0.0779 FIRE: 20 15:56:41 -2766.309757* 0.1307 FIRE: 21 15:56:41 -2766.332760* 0.2871 FIRE: 22 15:56:41 -2766.336259* 0.7735 FIRE: 23 15:56:41 -2766.389685* 0.3384 FIRE: 24 15:56:41 -2766.393646* 0.2688 FIRE: 25 15:56:41 -2766.398830* 0.1698 FIRE: 26 15:56:41 -2766.403487* 0.2372 FIRE: 27 15:56:41 -2766.409426* 0.2953 FIRE: 28 15:56:41 -2766.419177* 0.2934 FIRE: 29 15:56:41 -2766.432630* 0.2384 FIRE: 30 15:56:41 -2766.448198* 0.2211 FIRE: 31 15:56:41 -2766.468591* 0.2889 FIRE: 32 15:56:41 -2766.499129* 0.3113 FIRE: 33 15:56:41 -2766.545094* 0.3487 FIRE: 34 15:56:41 -2766.612400* 0.4367 FIRE: 35 15:56:41 -2766.717100* 0.5293 FIRE: 36 15:56:41 -2766.879619* 0.5322 FIRE: 37 15:56:41 -2767.093803* 0.6495 FIRE: 38 15:56:41 -2767.332529* 0.7490 FIRE: 39 15:56:41 -2767.578581* 0.7130 FIRE: 40 15:56:41 -2767.787652* 0.4212 FIRE: 41 15:56:41 -2767.917592* 0.4332 FIRE: 42 15:56:41 -2767.991549* 0.5823 FIRE: 43 15:56:41 -2768.087488* 0.7373 FIRE: 44 15:56:41 -2768.261535* 0.7075 FIRE: 45 15:56:41 -2768.516800* 0.7969 FIRE: 46 15:56:41 -2768.825614* 0.9779 FIRE: 47 15:56:41 -2769.148075* 1.1239 FIRE: 48 15:56:41 -2769.421767* 0.9599 FIRE: 49 15:56:41 -2769.560523* 0.2900 FIRE: 50 15:56:41 -2769.523956* 0.6936 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.524164 Iterations: 228 Function evaluations: 455 Current VFE: -45.52416378136468 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 8118.303661209761 Current Relaxation Volume: -451.15137630880054 Current Cell: [[20.56093188 0. 0. ] [-0.40717369 19.88528192 0. ] [-0.40366293 -1.10419713 19.85595342]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:46 -2769.532982* 0.6974 FIRE: 1 15:56:46 -2769.551077* 0.6175 FIRE: 2 15:56:46 -2769.579919* 0.4679 FIRE: 3 15:56:46 -2769.608528* 0.2698 FIRE: 4 15:56:46 -2769.627860* 0.1679 FIRE: 5 15:56:46 -2769.635212* 0.1366 FIRE: 6 15:56:46 -2769.635791* 0.1303 FIRE: 7 15:56:46 -2769.636856* 0.1181 FIRE: 8 15:56:46 -2769.638238* 0.1008 FIRE: 9 15:56:46 -2769.639731* 0.0794 FIRE: 10 15:56:46 -2769.641125* 0.0623 FIRE: 11 15:56:46 -2769.642263* 0.0475 FIRE: 12 15:56:46 -2769.643071* 0.0426 FIRE: 13 15:56:46 -2769.643630* 0.0442 FIRE: 14 15:56:46 -2769.644011* 0.0662 FIRE: 15 15:56:46 -2769.644366* 0.0788 FIRE: 16 15:56:46 -2769.644821* 0.0787 FIRE: 17 15:56:46 -2769.645381* 0.0636 FIRE: 18 15:56:46 -2769.645906* 0.0352 FIRE: 19 15:56:46 -2769.646228* 0.0358 FIRE: 20 15:56:46 -2769.646350* 0.0470 FIRE: 21 15:56:46 -2769.646421* 0.0450 FIRE: 22 15:56:46 -2769.646551* 0.0412 FIRE: 23 15:56:46 -2769.646717* 0.0359 FIRE: 24 15:56:46 -2769.646893* 0.0293 FIRE: 25 15:56:46 -2769.647053* 0.0221 FIRE: 26 15:56:46 -2769.647183* 0.0175 FIRE: 27 15:56:46 -2769.647281* 0.0211 FIRE: 28 15:56:46 -2769.647365* 0.0238 FIRE: 29 15:56:47 -2769.647444* 0.0241 FIRE: 30 15:56:47 -2769.647528* 0.0207 FIRE: 31 15:56:47 -2769.647610* 0.0132 FIRE: 32 15:56:47 -2769.647664* 0.0062 FIRE: 33 15:56:47 -2769.647668* 0.0095 FIRE: 34 15:56:47 -2769.647674* 0.0092 FIRE: 35 15:56:47 -2769.647684* 0.0087 FIRE: 36 15:56:47 -2769.647698* 0.0080 FIRE: 37 15:56:47 -2769.647714* 0.0072 FIRE: 38 15:56:47 -2769.647731* 0.0064 FIRE: 39 15:56:47 -2769.647749* 0.0060 FIRE: 40 15:56:47 -2769.647765* 0.0060 FIRE: 41 15:56:47 -2769.647782* 0.0058 FIRE: 42 15:56:47 -2769.647798* 0.0054 FIRE: 43 15:56:47 -2769.647815* 0.0046 FIRE: 44 15:56:47 -2769.647830* 0.0035 FIRE: 45 15:56:47 -2769.647844* 0.0033 FIRE: 46 15:56:47 -2769.647855* 0.0031 FIRE: 47 15:56:47 -2769.647863* 0.0037 FIRE: 48 15:56:47 -2769.647873* 0.0043 FIRE: 49 15:56:47 -2769.647885* 0.0051 FIRE: 50 15:56:47 -2769.647898* 0.0048 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.639191 Iterations: 225 Function evaluations: 455 Current VFE: -45.6391909912968 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 8118.704307843807 Current Relaxation Volume: -451.55202294284663 Current Cell: [[20.5612888 0. 0. ] [-0.40684731 19.88655874 0. ] [-0.40555613 -1.10559573 19.85531374]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:52 -2769.648009* 0.0047 FIRE: 1 15:56:52 -2769.648012* 0.0044 FIRE: 2 15:56:52 -2769.648016* 0.0037 FIRE: 3 15:56:52 -2769.648022* 0.0028 FIRE: 4 15:56:52 -2769.648026* 0.0018 FIRE: 5 15:56:52 -2769.648030* 0.0011 FIRE: 6 15:56:52 -2769.648031* 0.0005 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.639214 Iterations: 247 Function evaluations: 475 Current VFE: -45.63921356884066 Energy of Supercell: -2727.9854731180158 Unrelaxed Cell Volume: 7667.152284900961 Current Relaxed Cell Volume: 8118.714199139511 Current Relaxation Volume: -451.56191423855034 Current Cell: [[20.56130529 0. 0. ] [-0.40684465 19.88660859 0. ] [-0.40566067 -1.10571412 19.85527223]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:57 -2769.648031* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -45.639214 Iterations: 259 Function evaluations: 478 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:03 -2769.648031* 0.0005 FIRE: 1 15:57:03 -2769.648032* 0.0005 FIRE: 2 15:57:03 -2769.648032* 0.0004 FIRE: 3 15:57:03 -2769.648033* 0.0004 FIRE: 4 15:57:03 -2769.648033* 0.0003 FIRE: 5 15:57:03 -2769.648033* 0.0004 FIRE: 6 15:57:03 -2769.648034* 0.0005 FIRE: 7 15:57:03 -2769.648034* 0.0004 FIRE: 8 15:57:03 -2769.648035* 0.0003 FIRE: 9 15:57:03 -2769.648035* 0.0002 FIRE: 10 15:57:03 -2769.648036* 0.0002 FIRE: 11 15:57:03 -2769.648036* 0.0001 FIRE: 12 15:57:03 -2769.648036* 0.0002 FIRE: 13 15:57:03 -2769.648036* 0.0001 FIRE: 14 15:57:03 -2769.648036* 0.0001 FIRE: 15 15:57:03 -2769.648036* 0.0001 FIRE: 16 15:57:03 -2769.648036* 0.0001 FIRE: 17 15:57:03 -2769.648036* 0.0001 FIRE: 18 15:57:03 -2769.648036* 0.0001 FIRE: 19 15:57:03 -2769.648036* 0.0001 FIRE: 20 15:57:03 -2769.648036* 0.0001 Optimization terminated successfully. Current function value: -45.639219 Iterations: 280 Function evaluations: 569 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -45.63921852033627 Vacancy Formation Energy (unrelaxed): 1.8602999003551304 Unrelaxed Cell Volume: 7667.152284900961 Relaxed Cell Volume: 8118.714199139511 Relaxation Volume: -451.56191423855034 Relaxed Cell Vector: [20.561294400550793, -0.40684205396186307, 19.886617504580727, -0.40567177015107614, -1.1057122749826451, 19.85527086045181] Unrelaxed Cell Vector: [19.718688651919372, 0.0, 19.718688651919372, 0.0, 0.0, 19.718688651919372] Relaxed Cell: [[20.5612944 0. 0. ] [-0.40684205 19.8866175 0. ] [-0.40567177 -1.10571227 19.85527086]] Unrelaxed Cell: [[19.71868865 0. 0. ] [ 0. 19.71868865 0. ] [ 0. 0. 19.71868865]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8602999003604737, 1.8602999003574041, 1.8602999003551304] Formation Energy By Size: [-2.870460222707379, -26.827523248710804, -45.63921852033627] Relaxation Volume By Size: [-40.65930202939944, -279.7363359916126, -451.56191423855034] [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: [1.8602999 1.8602999] Fitting Results: (array([1.86029990e+00, 9.10646726e-10]), 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: [ -2.87046022 -26.82752325] Fitting Results: (array([ -59.73557686, 7108.13957914]), 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: [ -40.65930203 -279.73633599] Fitting Results: (array([ -608.13885517, 70934.94414263]), 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: [1.8602999 1.8602999] Fitting Results: (array([1.86029990e+00, 1.32628831e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-26.82752325 -45.63921852] Fitting Results: (array([ -77.63391284, 10974.18015184]), 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: [-279.73633599 -451.56191424] Fitting Results: (array([ -743.80069299, 100237.90111149]), 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: [1.8602999 1.8602999 1.8602999] Fitting Results: (array([1.86029990e+00, 1.03137648e-09]), array([1.43676133e-25]), 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: [ -2.87046022 -26.82752325 -45.63921852] Fitting Results: (array([ -67.75935742, 8230.31195147]), array([12.42537651]), 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: [ -40.65930203 -279.73633599 -451.56191424] Fitting Results: (array([ -668.95572765, 79440.53742845]), array([713.83795701]), 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: [1.8602999 1.8602999 1.8602999] Fitting Results: (array([ 1.86029990e+00, 3.55606686e-09, -1.07627901e-08]), 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: [ -2.87046022 -26.82752325 -45.63921852] Fitting Results: (array([-9.63982973e+01, 3.17088250e+04, -1.00089227e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ -40.65930203 -279.73633599 -451.56191424] Fitting Results: (array([ -886.02681328, 257397.76403622, -758634.12564751]), 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: [1.8602999 1.8602999 1.8602999] Fitting Results: (array([ 1.86029990e+00, 2.34352968e-09, -2.52307395e-08]), 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: [ -2.87046022 -26.82752325 -45.63921852] Fitting Results: (array([-9.12494097e+01, 2.04327611e+04, -2.34634810e+05]), 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: [ -40.65930203 -279.73633599 -451.56191424] Fitting Results: (array([-8.47000417e+02, 1.71929955e+05, -1.77843290e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.8602999 1.8602999 1.8602999] Fitting Results: (array([ 1.86029990e+00, 1.94333106e-09, -8.17620146e-08]), 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: [ -2.87046022 -26.82752325 -45.63921852] Fitting Results: (array([-8.78967202e+01, 1.67110894e+04, -7.60350870e+05]), 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: [ -40.65930203 -279.73633599 -451.56191424] Fitting Results: (array([-8.21588444e+02, 1.43721254e+05, -5.76313890e+06]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.8602999003531882, 1.8602999003512635], [1.8602999003523253], [1.860299900349245], [1.8602999003497989], [1.8602999003501601]] Formation Energy Fits By Size: [[-59.73557685585834, -77.63391284058116], [-67.75935741693911], [-96.3982973406937], [-91.24940969608238], [-87.89672017127079]] Relaxation Volume Fits By Size: [[-608.1388551704766, -743.8006929892476], [-668.9557276495639], [-886.0268132831197], [-847.0004165730262], [-821.5884440321205]] [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" 1.8602999003512635 "source-unit" "eV" "source-std-uncert-value" 4.9514956117495354e-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" 2.8169555217027673 "source-unit" "angstrom" } "host-b" { "source-value" 2.8169555217027673 "source-unit" "angstrom" } "host-c" { "source-value" 2.8169555217027673 "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" 3.97665520862842 "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" 2.8169555217027673 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8169555217027673 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8169555217027673 "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" -77.63391284058116 "source-unit" "eV" "source-std-uncert-value" 18.764384500113195 } "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" 2.8169555217027673 "source-unit" "angstrom" } "host-b" { "source-value" 2.8169555217027673 "source-unit" "angstrom" } "host-c" { "source-value" 2.8169555217027673 "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" 3.97665520862842 "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" 2.8169555217027673 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8169555217027673 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8169555217027673 "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" -743.8006929892476 "source-unit" "angstrom^3" "source-std-uncert-value" 142.22612029910027 } "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" 2.8169555217027673 "source-unit" "angstrom" } "host-b" { "source-value" 2.8169555217027673 "source-unit" "angstrom" } "host-c" { "source-value" 2.8169555217027673 "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" ] } } ]