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: Co hcp EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 [1.396163732740211, 2.29552973916181] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 6.98081866 0. 0. ] [-3.49040933 6.0455663 0. ] [ 0. 0. 11.4776487 ]] Unrelaxed Cell Vector: [6.980818663701055, -3.4904093318505276, 6.045566301977651, 0.0, 0.0, 11.477648695809052] Unrelaxed Cell Energy: -7084.871279232003 Energy of Unrelaxed Cell With Vacancy: -7084.871279232003 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:39:16 -7022.993774* 31.7045 FIRE: 1 14:39:16 -7020.662125* 11.3713 FIRE: 2 14:39:16 -7023.569177* 17.9168 FIRE: 3 14:39:16 -7024.779898* 7.2048 FIRE: 4 14:39:16 -7022.042791* 8.1527 FIRE: 5 14:39:16 -7022.491403* 6.8969 FIRE: 6 14:39:16 -7023.195489* 4.5797 FIRE: 7 14:39:16 -7023.878356* 1.5651 FIRE: 8 14:39:16 -7024.331496* 2.0537 FIRE: 9 14:39:16 -7024.325517* 1.9797 FIRE: 10 14:39:16 -7024.313100* 1.8321 FIRE: 11 14:39:17 -7024.293453* 1.6180 FIRE: 12 14:39:17 -7024.265723* 1.3505 FIRE: 13 14:39:17 -7024.229289* 1.0379 FIRE: 14 14:39:17 -7024.184126* 0.6914 FIRE: 15 14:39:17 -7024.131600* 0.3471 FIRE: 16 14:39:17 -7024.070712* 0.4051 FIRE: 17 14:39:17 -7024.071091* 0.4027 FIRE: 18 14:39:17 -7024.071841* 0.3972 FIRE: 19 14:39:17 -7024.072943* 0.3900 FIRE: 20 14:39:17 -7024.074370* 0.3803 FIRE: 21 14:39:17 -7024.076084* 0.3688 FIRE: 22 14:39:17 -7024.078039* 0.3555 FIRE: 23 14:39:17 -7024.080180* 0.3405 FIRE: 24 14:39:17 -7024.082688* 0.3223 FIRE: 25 14:39:17 -7024.085530* 0.3054 FIRE: 26 14:39:17 -7024.088605* 0.2904 FIRE: 27 14:39:17 -7024.091727* 0.2728 FIRE: 28 14:39:17 -7024.094593* 0.2525 FIRE: 29 14:39:17 -7024.096757* 0.2304 FIRE: 30 14:39:17 -7024.097634* 0.2283 FIRE: 31 14:39:17 -7024.096528* 0.2292 FIRE: 32 14:39:17 -7024.092681* 0.2177 FIRE: 33 14:39:17 -7024.085312* 0.1960 FIRE: 34 14:39:17 -7024.073701* 0.1517 FIRE: 35 14:39:17 -7024.057473* 0.0891 FIRE: 36 14:39:17 -7024.037769* 0.0777 FIRE: 37 14:39:17 -7024.020098* 0.1040 FIRE: 38 14:39:17 -7024.020649* 0.0988 FIRE: 39 14:39:17 -7024.021724* 0.0886 FIRE: 40 14:39:17 -7024.023272* 0.0740 FIRE: 41 14:39:17 -7024.025218* 0.0557 FIRE: 42 14:39:17 -7024.027465* 0.0409 FIRE: 43 14:39:17 -7024.029904* 0.0253 FIRE: 44 14:39:17 -7024.032349* 0.0232 FIRE: 45 14:39:17 -7024.034744* 0.0301 FIRE: 46 14:39:17 -7024.034714* 0.0297 FIRE: 47 14:39:17 -7024.034654* 0.0288 FIRE: 48 14:39:17 -7024.034567* 0.0275 FIRE: 49 14:39:17 -7024.034452* 0.0260 FIRE: 50 14:39:17 -7024.034313* 0.0243 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.492507 Iterations: 284 Function evaluations: 546 Current VFE: 32.49250683479295 Energy of Supercell: -7084.871279232003 Unrelaxed Cell Volume: 484.39123170799303 Current Relaxed Cell Volume: 484.1449457499012 Current Relaxation Volume: 0.24628595809184617 Current Cell: [[ 6.97990068e+00 0.00000000e+00 0.00000000e+00] [-3.48995080e+00 6.04477121e+00 0.00000000e+00] [ 7.52561257e-05 4.29027540e-05 1.14748308e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:41:05 -7024.039287* 0.0246 FIRE: 1 14:41:05 -7024.040125* 0.2348 FIRE: 2 14:41:05 -7024.054422* 0.4383 FIRE: 3 14:41:05 -7024.045086* 0.1216 FIRE: 4 14:41:05 -7024.028951* 0.2788 FIRE: 5 14:41:05 -7024.031750* 0.2288 FIRE: 6 14:41:05 -7024.036574* 0.1378 FIRE: 7 14:41:05 -7024.042181* 0.0222 FIRE: 8 14:41:06 -7024.047179* 0.0997 FIRE: 9 14:41:06 -7024.046967* 0.0952 FIRE: 10 14:41:06 -7024.046549* 0.0864 FIRE: 11 14:41:06 -7024.045939* 0.0738 FIRE: 12 14:41:06 -7024.045166* 0.0577 FIRE: 13 14:41:06 -7024.044259* 0.0391 FIRE: 14 14:41:06 -7024.043252* 0.0187 FIRE: 15 14:41:06 -7024.042185* 0.0070 FIRE: 16 14:41:06 -7024.042188* 0.0070 FIRE: 17 14:41:06 -7024.042193* 0.0068 FIRE: 18 14:41:06 -7024.042200* 0.0065 FIRE: 19 14:41:06 -7024.042210* 0.0062 FIRE: 20 14:41:06 -7024.042221* 0.0058 FIRE: 21 14:41:06 -7024.042235* 0.0053 FIRE: 22 14:41:07 -7024.042251* 0.0047 FIRE: 23 14:41:07 -7024.042270* 0.0041 FIRE: 24 14:41:07 -7024.042292* 0.0033 FIRE: 25 14:41:07 -7024.042319* 0.0024 FIRE: 26 14:41:07 -7024.042349* 0.0018 FIRE: 27 14:41:07 -7024.042381* 0.0018 FIRE: 28 14:41:07 -7024.042411* 0.0020 FIRE: 29 14:41:07 -7024.042434* 0.0023 FIRE: 30 14:41:07 -7024.042433* 0.0023 FIRE: 31 14:41:07 -7024.042431* 0.0022 FIRE: 32 14:41:07 -7024.042428* 0.0021 FIRE: 33 14:41:07 -7024.042424* 0.0020 FIRE: 34 14:41:08 -7024.042419* 0.0019 FIRE: 35 14:41:08 -7024.042413* 0.0018 FIRE: 36 14:41:08 -7024.042406* 0.0016 FIRE: 37 14:41:08 -7024.042397* 0.0016 FIRE: 38 14:41:08 -7024.042386* 0.0015 FIRE: 39 14:41:08 -7024.042373* 0.0014 FIRE: 40 14:41:08 -7024.042358* 0.0016 FIRE: 41 14:41:08 -7024.042339* 0.0018 FIRE: 42 14:41:09 -7024.042319* 0.0018 FIRE: 43 14:41:09 -7024.042296* 0.0018 FIRE: 44 14:41:09 -7024.042271* 0.0017 FIRE: 45 14:41:09 -7024.042247* 0.0016 FIRE: 46 14:41:09 -7024.042222* 0.0018 FIRE: 47 14:41:09 -7024.042198* 0.0020 FIRE: 48 14:41:09 -7024.042176* 0.0019 FIRE: 49 14:41:09 -7024.042156* 0.0014 FIRE: 50 14:41:10 -7024.042136* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.489658 Iterations: 281 Function evaluations: 544 Current VFE: 32.48965821245383 Energy of Supercell: -7084.871279232003 Unrelaxed Cell Volume: 484.39123170799303 Current Relaxed Cell Volume: 484.14443781100425 Current Relaxation Volume: 0.24679389698877685 Current Cell: [[ 6.97989996e+00 0.00000000e+00 0.00000000e+00] [-3.48994977e+00 6.04477089e+00 0.00000000e+00] [ 1.69703119e-06 1.58496288e-06 1.14748206e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:42:41 -7024.042136* 0.0014 FIRE: 1 14:42:41 -7024.042057* 0.0128 FIRE: 2 14:42:41 -7024.042146* 0.0200 FIRE: 3 14:42:41 -7024.042095* 0.0069 FIRE: 4 14:42:41 -7024.042030* 0.0149 FIRE: 5 14:42:41 -7024.042041* 0.0118 FIRE: 6 14:42:42 -7024.042063* 0.0070 FIRE: 7 14:42:42 -7024.042089* 0.0018 FIRE: 8 14:42:42 -7024.042116* 0.0063 FIRE: 9 14:42:42 -7024.042116* 0.0060 FIRE: 10 14:42:42 -7024.042114* 0.0055 FIRE: 11 14:42:42 -7024.042111* 0.0048 FIRE: 12 14:42:42 -7024.042108* 0.0039 FIRE: 13 14:42:43 -7024.042104* 0.0028 FIRE: 14 14:42:43 -7024.042100* 0.0016 FIRE: 15 14:42:43 -7024.042095* 0.0021 FIRE: 16 14:42:43 -7024.042095* 0.0021 FIRE: 17 14:42:43 -7024.042095* 0.0021 FIRE: 18 14:42:43 -7024.042095* 0.0020 FIRE: 19 14:42:43 -7024.042095* 0.0019 FIRE: 20 14:42:43 -7024.042095* 0.0018 FIRE: 21 14:42:43 -7024.042095* 0.0017 FIRE: 22 14:42:44 -7024.042095* 0.0008 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.489700 Iterations: 140 Function evaluations: 311 Current VFE: 32.48969950478113 Energy of Supercell: -7084.871279232003 Unrelaxed Cell Volume: 484.39123170799303 Current Relaxed Cell Volume: 484.14443781100425 Current Relaxation Volume: 0.24679389698877685 Current Cell: [[ 6.97989996e+00 0.00000000e+00 0.00000000e+00] [-3.48994977e+00 6.04477089e+00 0.00000000e+00] [ 1.69703119e-06 1.59486890e-06 1.14748206e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:43:25 -7024.042095* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.489700 Iterations: 149 Function evaluations: 323 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:44:00 -7024.042095* 0.0008 FIRE: 1 14:44:00 -7024.042102* 0.0079 FIRE: 2 14:44:00 -7024.042101* 0.0147 FIRE: 3 14:44:00 -7024.042093* 0.0045 FIRE: 4 14:44:00 -7024.042088* 0.0115 FIRE: 5 14:44:01 -7024.042091* 0.0091 FIRE: 6 14:44:01 -7024.042097* 0.0048 FIRE: 7 14:44:01 -7024.042104* 0.0015 FIRE: 8 14:44:01 -7024.042104* 0.0014 FIRE: 9 14:44:01 -7024.042104* 0.0013 FIRE: 10 14:44:01 -7024.042103* 0.0016 FIRE: 11 14:44:01 -7024.042103* 0.0017 FIRE: 12 14:44:01 -7024.042103* 0.0017 FIRE: 13 14:44:01 -7024.042103* 0.0017 FIRE: 14 14:44:01 -7024.042103* 0.0016 FIRE: 15 14:44:01 -7024.042103* 0.0010 FIRE: 16 14:44:01 -7024.042103* 0.0010 FIRE: 17 14:44:02 -7024.042103* 0.0010 FIRE: 18 14:44:02 -7024.042103* 0.0016 FIRE: 19 14:44:02 -7024.042103* 0.0010 FIRE: 20 14:44:02 -7024.042103* 0.0016 Optimization terminated successfully. Current function value: 32.489692 Iterations: 187 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 32.489691552738805 Vacancy Formation Energy (unrelaxed): 33.538020022904675 Unrelaxed Cell Volume: 484.39123170799303 Relaxed Cell Volume: 484.14443781100425 Relaxation Volume: 0.24679389698877685 Relaxed Cell Vector: [6.9798999591408135, -3.4899497555288255, 6.044770877301921, 1.77481161297146e-06, 1.598191493467005e-06, 11.474820563895298] Unrelaxed Cell Vector: [6.980818663701055, -3.4904093318505276, 6.045566301977651, 0.0, 0.0, 11.477648695809052] Relaxed Cell: [[ 6.97989996e+00 0.00000000e+00 0.00000000e+00] [-3.48994976e+00 6.04477088e+00 0.00000000e+00] [ 1.77481161e-06 1.59819149e-06 1.14748206e+01]] Unrelaxed Cell: [[ 6.98081866 0. 0. ] [-3.49040933 6.0455663 0. ] [ 0. 0. 11.4776487 ]] Supercell Size: 6 Unrelaxed Cell: [[ 8.3769824 0. 0. ] [-4.1884912 7.25467956 0. ] [ 0. 0. 13.77317843]] Unrelaxed Cell Vector: [8.376982396441266, -4.188491198220633, 7.25467956237318, 0.0, 0.0, 13.77317843497086] Unrelaxed Cell Energy: -12242.65757051718 Energy of Unrelaxed Cell With Vacancy: -12242.65757051718 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:44:51 -12180.827454* 31.7495 FIRE: 1 14:44:51 -12178.341032* 11.3406 FIRE: 2 14:44:52 -12181.611959* 18.0111 FIRE: 3 14:44:52 -12182.657095* 7.2126 FIRE: 4 14:44:52 -12179.817607* 8.0243 FIRE: 5 14:44:52 -12180.260076* 6.7122 FIRE: 6 14:44:52 -12180.957109* 4.3209 FIRE: 7 14:44:52 -12181.638320* 1.4145 FIRE: 8 14:44:53 -12182.096613* 2.0736 FIRE: 9 14:44:53 -12182.090044* 1.9932 FIRE: 10 14:44:53 -12182.076524* 1.8362 FIRE: 11 14:44:53 -12182.055397* 1.6077 FIRE: 12 14:44:54 -12182.025991* 1.3213 FIRE: 13 14:44:54 -12181.987876* 0.9836 FIRE: 14 14:44:54 -12181.941298* 0.6217 FIRE: 15 14:44:54 -12181.887874* 0.2749 FIRE: 16 14:44:54 -12181.826656* 0.3660 FIRE: 17 14:44:54 -12181.827051* 0.3634 FIRE: 18 14:44:55 -12181.827833* 0.3583 FIRE: 19 14:44:55 -12181.828982* 0.3508 FIRE: 20 14:44:55 -12181.830472* 0.3409 FIRE: 21 14:44:55 -12181.832266* 0.3289 FIRE: 22 14:44:55 -12181.834316* 0.3150 FIRE: 23 14:44:56 -12181.836570* 0.2995 FIRE: 24 14:44:56 -12181.839227* 0.2809 FIRE: 25 14:44:56 -12181.842261* 0.2591 FIRE: 26 14:44:56 -12181.845587* 0.2434 FIRE: 27 14:44:57 -12181.849038* 0.2305 FIRE: 28 14:44:57 -12181.852327* 0.2229 FIRE: 29 14:44:57 -12181.855036* 0.2283 FIRE: 30 14:44:57 -12181.856595* 0.2303 FIRE: 31 14:44:58 -12181.856319* 0.2336 FIRE: 32 14:44:58 -12181.853435* 0.2248 FIRE: 33 14:44:58 -12181.847157* 0.1997 FIRE: 34 14:44:58 -12181.836827* 0.1613 FIRE: 35 14:44:58 -12181.822274* 0.1172 FIRE: 36 14:44:59 -12181.804710* 0.1027 FIRE: 37 14:44:59 -12181.788015* 0.0927 FIRE: 38 14:44:59 -12181.777396* 0.0967 FIRE: 39 14:44:59 -12181.776104* 0.0467 FIRE: 40 14:45:00 -12181.776312* 0.0454 FIRE: 41 14:45:00 -12181.776720* 0.0428 FIRE: 42 14:45:00 -12181.777314* 0.0391 FIRE: 43 14:45:00 -12181.778072* 0.0348 FIRE: 44 14:45:00 -12181.778966* 0.0300 FIRE: 45 14:45:01 -12181.779961* 0.0254 FIRE: 46 14:45:01 -12181.781013* 0.0253 FIRE: 47 14:45:01 -12181.782190* 0.0258 FIRE: 48 14:45:01 -12181.783449* 0.0245 FIRE: 49 14:45:02 -12181.784728* 0.0209 FIRE: 50 14:45:02 -12181.785928* 0.0149 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.529026 Iterations: 335 Function evaluations: 622 Current VFE: 32.529026067395534 Energy of Supercell: -12242.65757051718 Unrelaxed Cell Volume: 837.0280483914127 Current Relaxed Cell Volume: 836.7661919508772 Current Relaxation Volume: 0.2618564405354391 Current Cell: [[ 8.37622449e+00 0.00000000e+00 0.00000000e+00] [-4.18811364e+00 7.25402295e+00 0.00000000e+00] [ 6.06247285e-05 1.07547043e-04 1.37713619e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:47:19 -12181.789059* 0.0159 FIRE: 1 14:47:19 -12181.795842* 0.0771 FIRE: 2 14:47:19 -12181.789146* 0.1299 FIRE: 3 14:47:19 -12181.792281* 0.0387 FIRE: 4 14:47:20 -12181.795498* 0.0819 FIRE: 5 14:47:20 -12181.795152* 0.0673 FIRE: 6 14:47:20 -12181.794495* 0.0407 FIRE: 7 14:47:20 -12181.793608* 0.0069 FIRE: 8 14:47:20 -12181.792719* 0.0302 FIRE: 9 14:47:20 -12181.792762* 0.0288 FIRE: 10 14:47:20 -12181.792847* 0.0261 FIRE: 11 14:47:20 -12181.792967* 0.0223 FIRE: 12 14:47:20 -12181.793117* 0.0174 FIRE: 13 14:47:21 -12181.793286* 0.0117 FIRE: 14 14:47:21 -12181.793465* 0.0055 FIRE: 15 14:47:21 -12181.793642* 0.0023 FIRE: 16 14:47:21 -12181.793641* 0.0022 FIRE: 17 14:47:21 -12181.793639* 0.0022 FIRE: 18 14:47:21 -12181.793636* 0.0022 FIRE: 19 14:47:21 -12181.793632* 0.0021 FIRE: 20 14:47:21 -12181.793627* 0.0020 FIRE: 21 14:47:21 -12181.793621* 0.0019 FIRE: 22 14:47:21 -12181.793614* 0.0018 FIRE: 23 14:47:22 -12181.793606* 0.0017 FIRE: 24 14:47:22 -12181.793595* 0.0015 FIRE: 25 14:47:22 -12181.793583* 0.0013 FIRE: 26 14:47:22 -12181.793569* 0.0011 FIRE: 27 14:47:22 -12181.793553* 0.0009 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.524532 Iterations: 263 Function evaluations: 510 Current VFE: 32.524532081317375 Energy of Supercell: -12242.65757051718 Unrelaxed Cell Volume: 837.0280483914127 Current Relaxed Cell Volume: 836.7660601238294 Current Relaxation Volume: 0.2619882675832059 Current Cell: [[ 8.37622381e+00 0.00000000e+00 0.00000000e+00] [-4.18811253e+00 7.25402239e+00 0.00000000e+00] [ 1.32792948e-06 4.33004285e-07 1.37713619e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:48:33 -12181.793553* 0.0011 FIRE: 1 14:48:33 -12181.793420* 0.0078 FIRE: 2 14:48:33 -12181.793485* 0.0129 FIRE: 3 14:48:33 -12181.793436* 0.0038 FIRE: 4 14:48:34 -12181.793389* 0.0079 FIRE: 5 14:48:34 -12181.793403* 0.0065 FIRE: 6 14:48:34 -12181.793427* 0.0039 FIRE: 7 14:48:34 -12181.793456* 0.0010 FIRE: 8 14:48:34 -12181.793456* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.524629 Iterations: 151 Function evaluations: 332 Current VFE: 32.52462932356684 Energy of Supercell: -12242.65757051718 Unrelaxed Cell Volume: 837.0280483914127 Current Relaxed Cell Volume: 836.7660602901808 Current Relaxation Volume: 0.2619881012318501 Current Cell: [[ 8.37622393e+00 0.00000000e+00 0.00000000e+00] [-4.18811222e+00 7.25402225e+00 0.00000000e+00] [ 1.33986253e-06 4.43545052e-07 1.37713620e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:49:15 -12181.793456* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.524629 Iterations: 152 Function evaluations: 334 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:49:51 -12181.793456* 0.0010 FIRE: 1 14:49:51 -12181.793358* 0.0088 FIRE: 2 14:49:51 -12181.793573* 0.0186 FIRE: 3 14:49:51 -12181.793454* 0.0050 FIRE: 4 14:49:51 -12181.793321* 0.0137 FIRE: 5 14:49:51 -12181.793349* 0.0111 FIRE: 6 14:49:51 -12181.793399* 0.0066 FIRE: 7 14:49:51 -12181.793459* 0.0011 FIRE: 8 14:49:52 -12181.793459* 0.0011 FIRE: 9 14:49:52 -12181.793458* 0.0010 FIRE: 10 14:49:52 -12181.793457* 0.0009 FIRE: 11 14:49:52 -12181.793455* 0.0008 FIRE: 12 14:49:52 -12181.793453* 0.0007 FIRE: 13 14:49:52 -12181.793450* 0.0006 FIRE: 14 14:49:52 -12181.793448* 0.0004 FIRE: 15 14:49:52 -12181.793445* 0.0004 FIRE: 16 14:49:52 -12181.793442* 0.0004 FIRE: 17 14:49:52 -12181.793442* 0.0004 FIRE: 18 14:49:52 -12181.793442* 0.0004 FIRE: 19 14:49:53 -12181.793442* 0.0004 FIRE: 20 14:49:53 -12181.793442* 0.0004 Optimization terminated successfully. Current function value: 32.524643 Iterations: 209 Function evaluations: 464 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 32.52464302257795 Vacancy Formation Energy (unrelaxed): 33.49063096430291 Unrelaxed Cell Volume: 837.0280483914127 Relaxed Cell Volume: 836.7660602901808 Relaxation Volume: 0.2619881012318501 Relaxed Cell Vector: [8.376223899253343, -4.188112078568811, 7.254022306540686, 1.3733940599155376e-06, 4.4617978658966866e-07, 13.77136199916395] Unrelaxed Cell Vector: [8.376982396441266, -4.188491198220633, 7.25467956237318, 0.0, 0.0, 13.77317843497086] Relaxed Cell: [[ 8.37622390e+00 0.00000000e+00 0.00000000e+00] [-4.18811208e+00 7.25402231e+00 0.00000000e+00] [ 1.37339406e-06 4.46179787e-07 1.37713620e+01]] Unrelaxed Cell: [[ 8.3769824 0. 0. ] [-4.1884912 7.25467956 0. ] [ 0. 0. 13.77317843]] Supercell Size: 7 Unrelaxed Cell: [[ 9.77314613 0. 0. ] [-4.88657306 8.46379282 0. ] [ 0. 0. 16.06870817]] Unrelaxed Cell Vector: [9.773146129181477, -4.886573064590738, 8.463792822768712, 0.0, 0.0, 16.06870817413267] Unrelaxed Cell Energy: -19440.88679021855 Energy of Unrelaxed Cell With Vacancy: -19440.88679021855 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:50:51 -19379.056674* 31.7297 FIRE: 1 14:50:51 -19376.606261* 11.3381 FIRE: 2 14:50:51 -19379.821232* 18.0073 FIRE: 3 14:50:52 -19380.918937* 7.2271 FIRE: 4 14:50:52 -19378.107403* 7.9912 FIRE: 5 14:50:52 -19378.549122* 6.6846 FIRE: 6 14:50:52 -19379.240623* 4.2851 FIRE: 7 14:50:52 -19379.907121* 1.2839 FIRE: 8 14:50:52 -19380.340815* 2.0786 FIRE: 9 14:50:52 -19380.334516* 1.9977 FIRE: 10 14:50:53 -19380.321452* 1.8379 FIRE: 11 14:50:53 -19380.300826* 1.6083 FIRE: 12 14:50:53 -19380.271773* 1.3169 FIRE: 13 14:50:53 -19380.233682* 0.9795 FIRE: 14 14:50:53 -19380.186604* 0.6071 FIRE: 15 14:50:54 -19380.132052* 0.2471 FIRE: 16 14:50:54 -19380.069008* 0.3479 FIRE: 17 14:50:54 -19380.069371* 0.3447 FIRE: 18 14:50:54 -19380.070089* 0.3383 FIRE: 19 14:50:54 -19380.071142* 0.3289 FIRE: 20 14:50:54 -19380.072502* 0.3166 FIRE: 21 14:50:54 -19380.074131* 0.3014 FIRE: 22 14:50:55 -19380.075981* 0.2833 FIRE: 23 14:50:55 -19380.077996* 0.2663 FIRE: 24 14:50:55 -19380.080340* 0.2473 FIRE: 25 14:50:55 -19380.082971* 0.2280 FIRE: 26 14:50:55 -19380.085781* 0.2128 FIRE: 27 14:50:55 -19380.088580* 0.1997 FIRE: 28 14:50:55 -19380.091061* 0.1981 FIRE: 29 14:50:55 -19380.092790* 0.2044 FIRE: 30 14:50:55 -19380.093199* 0.2102 FIRE: 31 14:50:55 -19380.091632* 0.2161 FIRE: 32 14:50:56 -19380.087367* 0.2094 FIRE: 33 14:50:56 -19380.079695* 0.1866 FIRE: 34 14:50:56 -19380.068067* 0.1485 FIRE: 35 14:50:56 -19380.052478* 0.1092 FIRE: 36 14:50:56 -19380.034358* 0.1119 FIRE: 37 14:50:56 -19380.017427* 0.1086 FIRE: 38 14:50:56 -19380.006499* 0.1182 FIRE: 39 14:50:56 -19380.004730* 0.0815 FIRE: 40 14:50:56 -19380.011067* 0.0909 FIRE: 41 14:50:56 -19380.010818* 0.0862 FIRE: 42 14:50:56 -19380.010354* 0.0788 FIRE: 43 14:50:56 -19380.009744* 0.0698 FIRE: 44 14:50:57 -19380.009104* 0.0587 FIRE: 45 14:50:57 -19380.008608* 0.0465 FIRE: 46 14:50:57 -19380.008472* 0.0392 FIRE: 47 14:50:57 -19380.008860* 0.0423 FIRE: 48 14:50:57 -19380.009962* 0.0412 FIRE: 49 14:50:57 -19380.011939* 0.0348 FIRE: 50 14:50:57 -19380.014862* 0.0220 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.530434 Iterations: 428 Function evaluations: 747 Current VFE: 32.5304336688896 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9036021804925 Current Relaxation Volume: 0.26593762624156625 Current Cell: [[ 9.77254967e+00 0.00000000e+00 0.00000000e+00] [-4.88627504e+00 8.46327656e+00 0.00000000e+00] [ 1.73365405e-07 9.86598184e-07 1.60674538e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:53:22 -19380.016871* 0.0243 FIRE: 1 14:53:22 -19380.049118* 0.2264 FIRE: 2 14:53:22 -19379.966031* 0.4167 FIRE: 3 14:53:22 -19380.006222* 0.1177 FIRE: 4 14:53:22 -19380.047961* 0.2927 FIRE: 5 14:53:22 -19380.043955* 0.2362 FIRE: 6 14:53:22 -19380.036028* 0.1343 FIRE: 7 14:53:22 -19380.024746* 0.0212 FIRE: 8 14:53:22 -19380.010906* 0.1165 FIRE: 9 14:53:22 -19380.011413* 0.1109 FIRE: 10 14:53:22 -19380.012399* 0.0999 FIRE: 11 14:53:22 -19380.013808* 0.0842 FIRE: 12 14:53:22 -19380.015567* 0.0644 FIRE: 13 14:53:22 -19380.017585* 0.0416 FIRE: 14 14:53:22 -19380.019772* 0.0182 FIRE: 15 14:53:22 -19380.022057* 0.0086 FIRE: 16 14:53:23 -19380.022055* 0.0085 FIRE: 17 14:53:23 -19380.022052* 0.0083 FIRE: 18 14:53:23 -19380.022048* 0.0080 FIRE: 19 14:53:23 -19380.022041* 0.0076 FIRE: 20 14:53:23 -19380.022034* 0.0071 FIRE: 21 14:53:23 -19380.022025* 0.0065 FIRE: 22 14:53:23 -19380.022016* 0.0058 FIRE: 23 14:53:23 -19380.022004* 0.0051 FIRE: 24 14:53:23 -19380.021990* 0.0042 FIRE: 25 14:53:23 -19380.021974* 0.0031 FIRE: 26 14:53:23 -19380.021957* 0.0018 FIRE: 27 14:53:23 -19380.021941* 0.0018 FIRE: 28 14:53:23 -19380.021928* 0.0016 FIRE: 29 14:53:23 -19380.021928* 0.0016 FIRE: 30 14:53:23 -19380.021929* 0.0016 FIRE: 31 14:53:23 -19380.021931* 0.0016 FIRE: 32 14:53:23 -19380.021933* 0.0016 FIRE: 33 14:53:23 -19380.021935* 0.0016 FIRE: 34 14:53:23 -19380.021938* 0.0015 FIRE: 35 14:53:23 -19380.021942* 0.0015 FIRE: 36 14:53:24 -19380.021946* 0.0015 FIRE: 37 14:53:24 -19380.021951* 0.0016 FIRE: 38 14:53:24 -19380.021957* 0.0016 FIRE: 39 14:53:24 -19380.021964* 0.0014 FIRE: 40 14:53:24 -19380.021972* 0.0014 FIRE: 41 14:53:24 -19380.021981* 0.0015 FIRE: 42 14:53:24 -19380.021991* 0.0016 FIRE: 43 14:53:24 -19380.022001* 0.0015 FIRE: 44 14:53:24 -19380.022011* 0.0015 FIRE: 45 14:53:24 -19380.022019* 0.0015 FIRE: 46 14:53:24 -19380.022026* 0.0018 FIRE: 47 14:53:24 -19380.022031* 0.0016 FIRE: 48 14:53:25 -19380.022033* 0.0016 FIRE: 49 14:53:25 -19380.022033* 0.0012 FIRE: 50 14:53:25 -19380.022033* 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: 32.525272 Iterations: 159 Function evaluations: 342 Current VFE: 32.52527203482168 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9036231880798 Current Relaxation Volume: 0.2659166186542734 Current Cell: [[ 9.77254989e+00 0.00000000e+00 0.00000000e+00] [-4.88627451e+00 8.46327641e+00 0.00000000e+00] [ 1.75683214e-07 9.96923296e-07 1.60674540e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:54:14 -19380.022033* 0.0017 FIRE: 1 14:54:14 -19380.022184* 0.0177 FIRE: 2 14:54:14 -19380.021922* 0.0302 FIRE: 3 14:54:15 -19380.022067* 0.0103 FIRE: 4 14:54:15 -19380.022235* 0.0210 FIRE: 5 14:54:15 -19380.022212* 0.0175 FIRE: 6 14:54:15 -19380.022169* 0.0086 FIRE: 7 14:54:15 -19380.022114* 0.0020 FIRE: 8 14:54:15 -19380.022114* 0.0020 FIRE: 9 14:54:16 -19380.022114* 0.0018 FIRE: 10 14:54:16 -19380.022114* 0.0016 FIRE: 11 14:54:16 -19380.022113* 0.0017 FIRE: 12 14:54:16 -19380.022113* 0.0015 FIRE: 13 14:54:16 -19380.022113* 0.0016 FIRE: 14 14:54:16 -19380.022113* 0.0016 FIRE: 15 14:54:16 -19380.022112* 0.0018 FIRE: 16 14:54:17 -19380.022112* 0.0017 FIRE: 17 14:54:17 -19380.022113* 0.0017 FIRE: 18 14:54:17 -19380.022113* 0.0015 FIRE: 19 14:54:17 -19380.022113* 0.0015 FIRE: 20 14:54:17 -19380.022113* 0.0011 FIRE: 21 14:54:17 -19380.022113* 0.0015 FIRE: 22 14:54:18 -19380.022113* 0.0016 FIRE: 23 14:54:18 -19380.022114* 0.0015 FIRE: 24 14:54:18 -19380.022114* 0.0015 FIRE: 25 14:54:18 -19380.022114* 0.0015 FIRE: 26 14:54:18 -19380.022115* 0.0014 FIRE: 27 14:54:18 -19380.022115* 0.0017 FIRE: 28 14:54:18 -19380.022115* 0.0017 FIRE: 29 14:54:19 -19380.022115* 0.0014 FIRE: 30 14:54:19 -19380.022115* 0.0014 FIRE: 31 14:54:19 -19380.022115* 0.0014 FIRE: 32 14:54:19 -19380.022115* 0.0014 FIRE: 33 14:54:19 -19380.022115* 0.0014 FIRE: 34 14:54:19 -19380.022115* 0.0014 FIRE: 35 14:54:19 -19380.022115* 0.0010 FIRE: 36 14:54:19 -19380.022115* 0.0010 FIRE: 37 14:54:19 -19380.022115* 0.0014 FIRE: 38 14:54:20 -19380.022115* 0.0014 FIRE: 39 14:54:20 -19380.022115* 0.0014 FIRE: 40 14:54:20 -19380.022115* 0.0014 FIRE: 41 14:54:20 -19380.022115* 0.0014 FIRE: 42 14:54:20 -19380.022115* 0.0014 FIRE: 43 14:54:20 -19380.022115* 0.0010 FIRE: 44 14:54:20 -19380.022115* 0.0010 FIRE: 45 14:54:20 -19380.022115* 0.0014 FIRE: 46 14:54:20 -19380.022115* 0.0014 FIRE: 47 14:54:20 -19380.022115* 0.0014 FIRE: 48 14:54:21 -19380.022115* 0.0014 FIRE: 49 14:54:21 -19380.022115* 0.0014 FIRE: 50 14:54:21 -19380.022115* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.525190 Iterations: 160 Function evaluations: 350 Current VFE: 32.525189843672706 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9036231920009 Current Relaxation Volume: 0.2659166147332144 Current Cell: [[ 9.77254989e+00 0.00000000e+00 0.00000000e+00] [-4.88627451e+00 8.46327641e+00 0.00000000e+00] [ 1.80075202e-07 9.96924480e-07 1.60674540e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:55:15 -19380.022115* 0.0014 FIRE: 1 14:55:15 -19380.022125* 0.0131 FIRE: 2 14:55:15 -19380.022118* 0.0183 FIRE: 3 14:55:15 -19380.022121* 0.0071 FIRE: 4 14:55:15 -19380.022124* 0.0128 FIRE: 5 14:55:15 -19380.022124* 0.0084 FIRE: 6 14:55:15 -19380.022124* 0.0051 FIRE: 7 14:55:15 -19380.022123* 0.0020 FIRE: 8 14:55:15 -19380.022122* 0.0055 FIRE: 9 14:55:16 -19380.022122* 0.0052 FIRE: 10 14:55:16 -19380.022122* 0.0048 FIRE: 11 14:55:16 -19380.022122* 0.0042 FIRE: 12 14:55:16 -19380.022123* 0.0035 FIRE: 13 14:55:16 -19380.022123* 0.0026 FIRE: 14 14:55:16 -19380.022123* 0.0015 FIRE: 15 14:55:16 -19380.022123* 0.0022 FIRE: 16 14:55:16 -19380.022123* 0.0022 FIRE: 17 14:55:16 -19380.022123* 0.0022 FIRE: 18 14:55:16 -19380.022123* 0.0021 FIRE: 19 14:55:16 -19380.022123* 0.0020 FIRE: 20 14:55:16 -19380.022123* 0.0020 FIRE: 21 14:55:16 -19380.022123* 0.0017 FIRE: 22 14:55:16 -19380.022123* 0.0016 FIRE: 23 14:55:16 -19380.022123* 0.0015 FIRE: 24 14:55:16 -19380.022123* 0.0011 FIRE: 25 14:55:16 -19380.022123* 0.0017 FIRE: 26 14:55:17 -19380.022123* 0.0017 FIRE: 27 14:55:17 -19380.022123* 0.0016 FIRE: 28 14:55:17 -19380.022123* 0.0016 FIRE: 29 14:55:17 -19380.022123* 0.0016 FIRE: 30 14:55:17 -19380.022123* 0.0016 FIRE: 31 14:55:17 -19380.022123* 0.0011 FIRE: 32 14:55:17 -19380.022123* 0.0011 FIRE: 33 14:55:17 -19380.022123* 0.0011 FIRE: 34 14:55:17 -19380.022123* 0.0011 FIRE: 35 14:55:17 -19380.022123* 0.0014 FIRE: 36 14:55:17 -19380.022123* 0.0015 FIRE: 37 14:55:17 -19380.022123* 0.0015 FIRE: 38 14:55:18 -19380.022123* 0.0015 FIRE: 39 14:55:18 -19380.022123* 0.0016 FIRE: 40 14:55:18 -19380.022123* 0.0020 FIRE: 41 14:55:18 -19380.022123* 0.0020 FIRE: 42 14:55:18 -19380.022123* 0.0019 FIRE: 43 14:55:18 -19380.022123* 0.0015 FIRE: 44 14:55:18 -19380.022123* 0.0014 FIRE: 45 14:55:18 -19380.022123* 0.0014 FIRE: 46 14:55:18 -19380.022123* 0.0014 FIRE: 47 14:55:18 -19380.022123* 0.0014 FIRE: 48 14:55:18 -19380.022123* 0.0011 FIRE: 49 14:55:19 -19380.022123* 0.0015 FIRE: 50 14:55:19 -19380.022123* 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: 32.525182 Iterations: 164 Function evaluations: 351 Current VFE: 32.52518195311495 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.90358101737 Current Relaxation Volume: 0.26595878936404915 Current Cell: [[ 9.77254980e+00 0.00000000e+00 0.00000000e+00] [-4.88627453e+00 8.46327631e+00 0.00000000e+00] [ 1.86232723e-07 1.00533316e-06 1.60674538e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:56:08 -19380.022123* 0.0015 FIRE: 1 14:56:08 -19380.022127* 0.0160 FIRE: 2 14:56:08 -19380.022103* 0.0272 FIRE: 3 14:56:08 -19380.022115* 0.0094 FIRE: 4 14:56:09 -19380.022128* 0.0192 FIRE: 5 14:56:09 -19380.022127* 0.0160 FIRE: 6 14:56:09 -19380.022125* 0.0077 FIRE: 7 14:56:09 -19380.022122* 0.0018 FIRE: 8 14:56:09 -19380.022122* 0.0018 FIRE: 9 14:56:09 -19380.022122* 0.0012 FIRE: 10 14:56:09 -19380.022122* 0.0011 FIRE: 11 14:56:09 -19380.022122* 0.0010 FIRE: 12 14:56:09 -19380.022122* 0.0010 FIRE: 13 14:56:09 -19380.022122* 0.0015 FIRE: 14 14:56:09 -19380.022122* 0.0016 FIRE: 15 14:56:09 -19380.022122* 0.0016 FIRE: 16 14:56:10 -19380.022122* 0.0015 FIRE: 17 14:56:10 -19380.022122* 0.0015 FIRE: 18 14:56:10 -19380.022122* 0.0015 FIRE: 19 14:56:10 -19380.022122* 0.0015 FIRE: 20 14:56:10 -19380.022122* 0.0015 FIRE: 21 14:56:10 -19380.022122* 0.0010 FIRE: 22 14:56:10 -19380.022122* 0.0010 FIRE: 23 14:56:10 -19380.022122* 0.0010 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.525183 Iterations: 166 Function evaluations: 351 Current VFE: 32.525183123831084 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9035526016241 Current Relaxation Volume: 0.2659872051099228 Current Cell: [[ 9.77254951e+00 0.00000000e+00 0.00000000e+00] [-4.88627439e+00 8.46327640e+00 0.00000000e+00] [ 1.90113078e-07 1.04514670e-06 1.60674537e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:57:02 -19380.022122* 0.0015 FIRE: 1 14:57:03 -19380.022127* 0.0137 FIRE: 2 14:57:03 -19380.022120* 0.0194 FIRE: 3 14:57:03 -19380.022123* 0.0074 FIRE: 4 14:57:03 -19380.022125* 0.0136 FIRE: 5 14:57:03 -19380.022125* 0.0114 FIRE: 6 14:57:03 -19380.022124* 0.0068 FIRE: 7 14:57:03 -19380.022124* 0.0021 FIRE: 8 14:57:03 -19380.022124* 0.0020 FIRE: 9 14:57:03 -19380.022124* 0.0019 FIRE: 10 14:57:03 -19380.022124* 0.0014 FIRE: 11 14:57:03 -19380.022124* 0.0013 FIRE: 12 14:57:03 -19380.022124* 0.0013 FIRE: 13 14:57:03 -19380.022124* 0.0015 FIRE: 14 14:57:03 -19380.022124* 0.0020 FIRE: 15 14:57:03 -19380.022124* 0.0020 FIRE: 16 14:57:03 -19380.022124* 0.0017 FIRE: 17 14:57:03 -19380.022124* 0.0016 FIRE: 18 14:57:03 -19380.022124* 0.0012 FIRE: 19 14:57:04 -19380.022124* 0.0012 FIRE: 20 14:57:04 -19380.022124* 0.0016 FIRE: 21 14:57:04 -19380.022124* 0.0016 FIRE: 22 14:57:04 -19380.022124* 0.0011 FIRE: 23 14:57:04 -19380.022124* 0.0011 FIRE: 24 14:57:04 -19380.022124* 0.0011 FIRE: 25 14:57:04 -19380.022124* 0.0011 FIRE: 26 14:57:04 -19380.022124* 0.0011 FIRE: 27 14:57:04 -19380.022124* 0.0011 FIRE: 28 14:57:04 -19380.022124* 0.0014 FIRE: 29 14:57:04 -19380.022124* 0.0011 FIRE: 30 14:57:04 -19380.022124* 0.0015 FIRE: 31 14:57:04 -19380.022124* 0.0014 FIRE: 32 14:57:04 -19380.022124* 0.0014 FIRE: 33 14:57:04 -19380.022124* 0.0014 FIRE: 34 14:57:04 -19380.022124* 0.0014 FIRE: 35 14:57:04 -19380.022124* 0.0014 FIRE: 36 14:57:05 -19380.022124* 0.0010 FIRE: 37 14:57:05 -19380.022124* 0.0014 FIRE: 38 14:57:05 -19380.022124* 0.0010 FIRE: 39 14:57:05 -19380.022124* 0.0014 FIRE: 40 14:57:05 -19380.022124* 0.0014 FIRE: 41 14:57:05 -19380.022124* 0.0014 FIRE: 42 14:57:05 -19380.022124* 0.0014 FIRE: 43 14:57:05 -19380.022124* 0.0014 FIRE: 44 14:57:05 -19380.022124* 0.0014 FIRE: 45 14:57:05 -19380.022124* 0.0016 FIRE: 46 14:57:05 -19380.022124* 0.0016 FIRE: 47 14:57:05 -19380.022124* 0.0014 FIRE: 48 14:57:05 -19380.022124* 0.0014 FIRE: 49 14:57:05 -19380.022124* 0.0014 FIRE: 50 14:57:06 -19380.022124* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.525181 Iterations: 156 Function evaluations: 343 Current VFE: 32.52518109691664 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9035626872937 Current Relaxation Volume: 0.265977119440322 Current Cell: [[ 9.77254971e+00 0.00000000e+00 0.00000000e+00] [-4.88627466e+00 8.46327635e+00 0.00000000e+00] [ 1.95143811e-07 1.04316183e-06 1.60674536e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:57:59 -19380.022124* 0.0011 FIRE: 1 14:58:00 -19380.022124* 0.0077 FIRE: 2 14:58:00 -19380.022125* 0.0117 FIRE: 3 14:58:00 -19380.022124* 0.0031 FIRE: 4 14:58:00 -19380.022122* 0.0077 FIRE: 5 14:58:00 -19380.022123* 0.0065 FIRE: 6 14:58:00 -19380.022123* 0.0045 FIRE: 7 14:58:01 -19380.022124* 0.0018 FIRE: 8 14:58:01 -19380.022124* 0.0034 FIRE: 9 14:58:01 -19380.022124* 0.0033 FIRE: 10 14:58:01 -19380.022124* 0.0031 FIRE: 11 14:58:01 -19380.022124* 0.0027 FIRE: 12 14:58:01 -19380.022124* 0.0023 FIRE: 13 14:58:01 -19380.022124* 0.0017 FIRE: 14 14:58:01 -19380.022124* 0.0011 FIRE: 15 14:58:02 -19380.022124* 0.0020 FIRE: 16 14:58:02 -19380.022124* 0.0020 FIRE: 17 14:58:02 -19380.022124* 0.0019 FIRE: 18 14:58:02 -19380.022124* 0.0019 FIRE: 19 14:58:02 -19380.022124* 0.0018 FIRE: 20 14:58:02 -19380.022124* 0.0018 FIRE: 21 14:58:02 -19380.022124* 0.0017 FIRE: 22 14:58:02 -19380.022124* 0.0016 FIRE: 23 14:58:02 -19380.022124* 0.0015 FIRE: 24 14:58:02 -19380.022124* 0.0015 FIRE: 25 14:58:02 -19380.022124* 0.0015 FIRE: 26 14:58:02 -19380.022124* 0.0015 FIRE: 27 14:58:03 -19380.022124* 0.0011 FIRE: 28 14:58:03 -19380.022124* 0.0014 FIRE: 29 14:58:03 -19380.022124* 0.0014 FIRE: 30 14:58:03 -19380.022124* 0.0014 FIRE: 31 14:58:03 -19380.022124* 0.0020 FIRE: 32 14:58:03 -19380.022124* 0.0014 FIRE: 33 14:58:03 -19380.022124* 0.0014 FIRE: 34 14:58:03 -19380.022124* 0.0014 FIRE: 35 14:58:03 -19380.022124* 0.0014 FIRE: 36 14:58:03 -19380.022124* 0.0014 FIRE: 37 14:58:04 -19380.022124* 0.0014 FIRE: 38 14:58:04 -19380.022124* 0.0010 FIRE: 39 14:58:04 -19380.022124* 0.0010 FIRE: 40 14:58:04 -19380.022124* 0.0014 FIRE: 41 14:58:04 -19380.022124* 0.0014 FIRE: 42 14:58:04 -19380.022124* 0.0014 FIRE: 43 14:58:04 -19380.022124* 0.0014 FIRE: 44 14:58:04 -19380.022124* 0.0010 FIRE: 45 14:58:04 -19380.022124* 0.0014 FIRE: 46 14:58:04 -19380.022124* 0.0014 FIRE: 47 14:58:05 -19380.022124* 0.0014 FIRE: 48 14:58:05 -19380.022124* 0.0010 FIRE: 49 14:58:05 -19380.022124* 0.0010 FIRE: 50 14:58:05 -19380.022124* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.525181 Iterations: 157 Function evaluations: 341 Current VFE: 32.525181018198055 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9035345872594 Current Relaxation Volume: 0.26600521947466405 Current Cell: [[ 9.77254972e+00 0.00000000e+00 0.00000000e+00] [-4.88627474e+00 8.46327624e+00 0.00000000e+00] [ 1.98397171e-07 1.04750820e-06 1.60674535e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:58:43 -19380.022124* 0.0014 FIRE: 1 14:58:43 -19380.022125* 0.0133 FIRE: 2 14:58:44 -19380.022115* 0.0190 FIRE: 3 14:58:44 -19380.022121* 0.0072 FIRE: 4 14:58:44 -19380.022126* 0.0133 FIRE: 5 14:58:44 -19380.022125* 0.0112 FIRE: 6 14:58:44 -19380.022124* 0.0067 FIRE: 7 14:58:44 -19380.022123* 0.0021 FIRE: 8 14:58:44 -19380.022123* 0.0020 FIRE: 9 14:58:44 -19380.022123* 0.0017 FIRE: 10 14:58:44 -19380.022123* 0.0012 FIRE: 11 14:58:44 -19380.022123* 0.0013 FIRE: 12 14:58:44 -19380.022123* 0.0013 FIRE: 13 14:58:44 -19380.022123* 0.0013 FIRE: 14 14:58:44 -19380.022123* 0.0015 FIRE: 15 14:58:44 -19380.022123* 0.0021 FIRE: 16 14:58:44 -19380.022123* 0.0021 FIRE: 17 14:58:44 -19380.022123* 0.0020 FIRE: 18 14:58:44 -19380.022123* 0.0016 FIRE: 19 14:58:45 -19380.022123* 0.0012 FIRE: 20 14:58:45 -19380.022123* 0.0011 FIRE: 21 14:58:45 -19380.022123* 0.0012 FIRE: 22 14:58:45 -19380.022123* 0.0011 FIRE: 23 14:58:45 -19380.022123* 0.0011 FIRE: 24 14:58:45 -19380.022123* 0.0011 FIRE: 25 14:58:45 -19380.022123* 0.0011 FIRE: 26 14:58:45 -19380.022123* 0.0011 FIRE: 27 14:58:45 -19380.022123* 0.0016 FIRE: 28 14:58:45 -19380.022123* 0.0011 FIRE: 29 14:58:45 -19380.022123* 0.0011 FIRE: 30 14:58:45 -19380.022123* 0.0016 FIRE: 31 14:58:45 -19380.022123* 0.0016 FIRE: 32 14:58:45 -19380.022123* 0.0016 FIRE: 33 14:58:45 -19380.022123* 0.0016 FIRE: 34 14:58:46 -19380.022123* 0.0016 FIRE: 35 14:58:46 -19380.022123* 0.0016 FIRE: 36 14:58:46 -19380.022123* 0.0016 FIRE: 37 14:58:46 -19380.022123* 0.0014 FIRE: 38 14:58:46 -19380.022123* 0.0014 FIRE: 39 14:58:46 -19380.022123* 0.0011 FIRE: 40 14:58:46 -19380.022123* 0.0011 FIRE: 41 14:58:46 -19380.022123* 0.0011 FIRE: 42 14:58:46 -19380.022123* 0.0011 FIRE: 43 14:58:46 -19380.022123* 0.0011 FIRE: 44 14:58:46 -19380.022123* 0.0011 FIRE: 45 14:58:46 -19380.022123* 0.0015 FIRE: 46 14:58:46 -19380.022123* 0.0011 FIRE: 47 14:58:46 -19380.022123* 0.0016 FIRE: 48 14:58:46 -19380.022123* 0.0016 FIRE: 49 14:58:46 -19380.022123* 0.0016 FIRE: 50 14:58:46 -19380.022123* 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: 32.525182 Iterations: 161 Function evaluations: 340 Current VFE: 32.52518167028029 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.903550618423 Current Relaxation Volume: 0.26598918831109586 Current Cell: [[ 9.77254979e+00 0.00000000e+00 0.00000000e+00] [-4.88627471e+00 8.46327625e+00 0.00000000e+00] [ 1.99916408e-07 1.09608412e-06 1.60674535e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:59:39 -19380.022123* 0.0011 FIRE: 1 14:59:39 -19380.022125* 0.0077 FIRE: 2 14:59:40 -19380.022125* 0.0117 FIRE: 3 14:59:40 -19380.022124* 0.0031 FIRE: 4 14:59:40 -19380.022123* 0.0077 FIRE: 5 14:59:40 -19380.022123* 0.0066 FIRE: 6 14:59:40 -19380.022123* 0.0045 FIRE: 7 14:59:40 -19380.022124* 0.0018 FIRE: 8 14:59:40 -19380.022125* 0.0035 FIRE: 9 14:59:40 -19380.022125* 0.0033 FIRE: 10 14:59:40 -19380.022124* 0.0031 FIRE: 11 14:59:40 -19380.022124* 0.0027 FIRE: 12 14:59:40 -19380.022124* 0.0023 FIRE: 13 14:59:40 -19380.022124* 0.0017 FIRE: 14 14:59:40 -19380.022124* 0.0012 FIRE: 15 14:59:40 -19380.022124* 0.0020 FIRE: 16 14:59:40 -19380.022124* 0.0020 FIRE: 17 14:59:41 -19380.022124* 0.0019 FIRE: 18 14:59:41 -19380.022124* 0.0019 FIRE: 19 14:59:41 -19380.022124* 0.0018 FIRE: 20 14:59:41 -19380.022124* 0.0018 FIRE: 21 14:59:41 -19380.022124* 0.0017 FIRE: 22 14:59:41 -19380.022124* 0.0016 FIRE: 23 14:59:41 -19380.022124* 0.0015 FIRE: 24 14:59:41 -19380.022124* 0.0015 FIRE: 25 14:59:41 -19380.022124* 0.0015 FIRE: 26 14:59:41 -19380.022124* 0.0015 FIRE: 27 14:59:41 -19380.022124* 0.0011 FIRE: 28 14:59:41 -19380.022124* 0.0011 FIRE: 29 14:59:41 -19380.022124* 0.0015 FIRE: 30 14:59:41 -19380.022124* 0.0011 FIRE: 31 14:59:41 -19380.022124* 0.0014 FIRE: 32 14:59:41 -19380.022124* 0.0014 FIRE: 33 14:59:41 -19380.022124* 0.0014 FIRE: 34 14:59:41 -19380.022124* 0.0014 FIRE: 35 14:59:41 -19380.022124* 0.0014 FIRE: 36 14:59:42 -19380.022124* 0.0014 FIRE: 37 14:59:42 -19380.022124* 0.0014 FIRE: 38 14:59:42 -19380.022124* 0.0010 FIRE: 39 14:59:42 -19380.022124* 0.0010 FIRE: 40 14:59:42 -19380.022124* 0.0010 FIRE: 41 14:59:42 -19380.022124* 0.0010 FIRE: 42 14:59:42 -19380.022124* 0.0010 FIRE: 43 14:59:42 -19380.022124* 0.0010 FIRE: 44 14:59:42 -19380.022124* 0.0010 FIRE: 45 14:59:42 -19380.022124* 0.0014 FIRE: 46 14:59:42 -19380.022124* 0.0014 FIRE: 47 14:59:42 -19380.022124* 0.0014 FIRE: 48 14:59:42 -19380.022124* 0.0014 FIRE: 49 14:59:42 -19380.022124* 0.0010 FIRE: 50 14:59:42 -19380.022124* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.525181 Iterations: 153 Function evaluations: 331 Current VFE: 32.52518089350997 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.90354845898 Current Relaxation Volume: 0.26599134775415223 Current Cell: [[ 9.77254979e+00 0.00000000e+00 0.00000000e+00] [-4.88627472e+00 8.46327624e+00 0.00000000e+00] [ 2.04658443e-07 1.12446545e-06 1.60674535e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:00:25 -19380.022124* 0.0014 FIRE: 1 15:00:26 -19380.022125* 0.0130 FIRE: 2 15:00:26 -19380.022116* 0.0184 FIRE: 3 15:00:26 -19380.022121* 0.0070 FIRE: 4 15:00:26 -19380.022125* 0.0130 FIRE: 5 15:00:26 -19380.022125* 0.0098 FIRE: 6 15:00:26 -19380.022124* 0.0062 FIRE: 7 15:00:26 -19380.022123* 0.0016 FIRE: 8 15:00:26 -19380.022123* 0.0016 FIRE: 9 15:00:26 -19380.022123* 0.0012 FIRE: 10 15:00:26 -19380.022123* 0.0011 FIRE: 11 15:00:26 -19380.022123* 0.0017 FIRE: 12 15:00:26 -19380.022123* 0.0017 FIRE: 13 15:00:26 -19380.022123* 0.0017 FIRE: 14 15:00:26 -19380.022123* 0.0015 FIRE: 15 15:00:26 -19380.022123* 0.0015 FIRE: 16 15:00:26 -19380.022123* 0.0016 FIRE: 17 15:00:26 -19380.022123* 0.0016 FIRE: 18 15:00:27 -19380.022123* 0.0016 FIRE: 19 15:00:27 -19380.022123* 0.0012 FIRE: 20 15:00:27 -19380.022123* 0.0012 FIRE: 21 15:00:27 -19380.022123* 0.0012 FIRE: 22 15:00:27 -19380.022123* 0.0012 FIRE: 23 15:00:27 -19380.022123* 0.0012 FIRE: 24 15:00:27 -19380.022123* 0.0016 FIRE: 25 15:00:27 -19380.022123* 0.0016 FIRE: 26 15:00:27 -19380.022123* 0.0016 FIRE: 27 15:00:27 -19380.022123* 0.0014 FIRE: 28 15:00:27 -19380.022123* 0.0011 FIRE: 29 15:00:27 -19380.022123* 0.0020 FIRE: 30 15:00:27 -19380.022123* 0.0016 FIRE: 31 15:00:27 -19380.022123* 0.0016 FIRE: 32 15:00:27 -19380.022123* 0.0016 FIRE: 33 15:00:27 -19380.022123* 0.0014 FIRE: 34 15:00:27 -19380.022123* 0.0014 FIRE: 35 15:00:27 -19380.022123* 0.0014 FIRE: 36 15:00:28 -19380.022123* 0.0014 FIRE: 37 15:00:28 -19380.022123* 0.0011 FIRE: 38 15:00:28 -19380.022123* 0.0011 FIRE: 39 15:00:28 -19380.022123* 0.0014 FIRE: 40 15:00:28 -19380.022123* 0.0011 FIRE: 41 15:00:28 -19380.022123* 0.0016 FIRE: 42 15:00:28 -19380.022123* 0.0016 FIRE: 43 15:00:28 -19380.022123* 0.0011 FIRE: 44 15:00:28 -19380.022123* 0.0011 FIRE: 45 15:00:28 -19380.022123* 0.0016 FIRE: 46 15:00:28 -19380.022123* 0.0016 FIRE: 47 15:00:28 -19380.022123* 0.0016 FIRE: 48 15:00:29 -19380.022123* 0.0016 FIRE: 49 15:00:29 -19380.022123* 0.0011 FIRE: 50 15:00:29 -19380.022123* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.525182 Iterations: 165 Function evaluations: 346 Current VFE: 32.52518166690788 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9035150424213 Current Relaxation Volume: 0.26602476431276045 Current Cell: [[ 9.77254943e+00 0.00000000e+00 0.00000000e+00] [-4.88627470e+00 8.46327648e+00 0.00000000e+00] [ 2.12285762e-07 1.07891420e-06 1.60674533e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:01:17 -19380.022123* 0.0011 FIRE: 1 15:01:17 -19380.022125* 0.0076 FIRE: 2 15:01:17 -19380.022124* 0.0115 FIRE: 3 15:01:17 -19380.022124* 0.0036 FIRE: 4 15:01:18 -19380.022123* 0.0075 FIRE: 5 15:01:18 -19380.022123* 0.0064 FIRE: 6 15:01:18 -19380.022123* 0.0044 FIRE: 7 15:01:18 -19380.022124* 0.0018 FIRE: 8 15:01:18 -19380.022125* 0.0036 FIRE: 9 15:01:18 -19380.022124* 0.0035 FIRE: 10 15:01:18 -19380.022124* 0.0032 FIRE: 11 15:01:18 -19380.022124* 0.0028 FIRE: 12 15:01:18 -19380.022124* 0.0023 FIRE: 13 15:01:18 -19380.022124* 0.0018 FIRE: 14 15:01:18 -19380.022124* 0.0012 FIRE: 15 15:01:18 -19380.022124* 0.0022 FIRE: 16 15:01:18 -19380.022124* 0.0022 FIRE: 17 15:01:19 -19380.022124* 0.0022 FIRE: 18 15:01:19 -19380.022124* 0.0021 FIRE: 19 15:01:19 -19380.022124* 0.0020 FIRE: 20 15:01:19 -19380.022124* 0.0019 FIRE: 21 15:01:19 -19380.022124* 0.0017 FIRE: 22 15:01:19 -19380.022124* 0.0016 FIRE: 23 15:01:19 -19380.022124* 0.0015 FIRE: 24 15:01:19 -19380.022124* 0.0011 FIRE: 25 15:01:19 -19380.022124* 0.0011 FIRE: 26 15:01:19 -19380.022124* 0.0011 FIRE: 27 15:01:19 -19380.022124* 0.0011 FIRE: 28 15:01:19 -19380.022124* 0.0011 FIRE: 29 15:01:19 -19380.022124* 0.0011 FIRE: 30 15:01:19 -19380.022124* 0.0011 FIRE: 31 15:01:19 -19380.022124* 0.0010 FIRE: 32 15:01:19 -19380.022124* 0.0014 FIRE: 33 15:01:19 -19380.022124* 0.0014 FIRE: 34 15:01:19 -19380.022124* 0.0014 FIRE: 35 15:01:20 -19380.022124* 0.0014 FIRE: 36 15:01:20 -19380.022124* 0.0010 FIRE: 37 15:01:20 -19380.022124* 0.0010 FIRE: 38 15:01:20 -19380.022124* 0.0010 FIRE: 39 15:01:20 -19380.022124* 0.0010 FIRE: 40 15:01:20 -19380.022124* 0.0014 FIRE: 41 15:01:20 -19380.022124* 0.0014 FIRE: 42 15:01:20 -19380.022124* 0.0010 FIRE: 43 15:01:20 -19380.022124* 0.0014 FIRE: 44 15:01:20 -19380.022124* 0.0014 FIRE: 45 15:01:20 -19380.022124* 0.0014 FIRE: 46 15:01:20 -19380.022124* 0.0014 FIRE: 47 15:01:20 -19380.022124* 0.0014 FIRE: 48 15:01:20 -19380.022124* 0.0010 FIRE: 49 15:01:20 -19380.022124* 0.0014 FIRE: 50 15:01:20 -19380.022124* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.525181 Iterations: 151 Function evaluations: 338 Current VFE: 32.52518093393883 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9034968226156 Current Relaxation Volume: 0.26604298411848504 Current Cell: [[ 9.77254938e+00 0.00000000e+00 0.00000000e+00] [-4.88627473e+00 8.46327622e+00 0.00000000e+00] [ 2.16708383e-07 1.09464837e-06 1.60674536e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:02:00 -19380.022124* 0.0014 FIRE: 1 15:02:00 -19380.022125* 0.0157 FIRE: 2 15:02:00 -19380.022115* 0.0272 FIRE: 3 15:02:00 -19380.022120* 0.0094 FIRE: 4 15:02:00 -19380.022125* 0.0192 FIRE: 5 15:02:00 -19380.022125* 0.0160 FIRE: 6 15:02:00 -19380.022124* 0.0077 FIRE: 7 15:02:00 -19380.022123* 0.0018 FIRE: 8 15:02:00 -19380.022123* 0.0017 FIRE: 9 15:02:00 -19380.022123* 0.0016 FIRE: 10 15:02:01 -19380.022123* 0.0014 FIRE: 11 15:02:01 -19380.022123* 0.0013 FIRE: 12 15:02:01 -19380.022123* 0.0012 FIRE: 13 15:02:01 -19380.022123* 0.0011 FIRE: 14 15:02:01 -19380.022123* 0.0016 FIRE: 15 15:02:01 -19380.022123* 0.0016 FIRE: 16 15:02:01 -19380.022123* 0.0015 FIRE: 17 15:02:01 -19380.022123* 0.0015 FIRE: 18 15:02:01 -19380.022123* 0.0015 FIRE: 19 15:02:02 -19380.022123* 0.0015 FIRE: 20 15:02:02 -19380.022123* 0.0010 FIRE: 21 15:02:02 -19380.022123* 0.0010 FIRE: 22 15:02:02 -19380.022123* 0.0010 FIRE: 23 15:02:02 -19380.022123* 0.0014 FIRE: 24 15:02:02 -19380.022123* 0.0015 FIRE: 25 15:02:02 -19380.022123* 0.0015 FIRE: 26 15:02:02 -19380.022123* 0.0015 FIRE: 27 15:02:02 -19380.022123* 0.0015 FIRE: 28 15:02:02 -19380.022123* 0.0015 FIRE: 29 15:02:02 -19380.022123* 0.0015 FIRE: 30 15:02:02 -19380.022123* 0.0015 FIRE: 31 15:02:02 -19380.022123* 0.0015 FIRE: 32 15:02:02 -19380.022123* 0.0020 FIRE: 33 15:02:03 -19380.022123* 0.0014 FIRE: 34 15:02:03 -19380.022123* 0.0014 FIRE: 35 15:02:03 -19380.022123* 0.0014 FIRE: 36 15:02:03 -19380.022123* 0.0015 FIRE: 37 15:02:03 -19380.022123* 0.0011 FIRE: 38 15:02:03 -19380.022123* 0.0011 FIRE: 39 15:02:03 -19380.022123* 0.0011 FIRE: 40 15:02:03 -19380.022123* 0.0015 FIRE: 41 15:02:03 -19380.022123* 0.0015 FIRE: 42 15:02:03 -19380.022123* 0.0015 FIRE: 43 15:02:03 -19380.022123* 0.0011 FIRE: 44 15:02:03 -19380.022123* 0.0011 FIRE: 45 15:02:03 -19380.022123* 0.0011 FIRE: 46 15:02:03 -19380.022123* 0.0011 FIRE: 47 15:02:03 -19380.022123* 0.0014 FIRE: 48 15:02:03 -19380.022123* 0.0014 FIRE: 49 15:02:03 -19380.022123* 0.0014 FIRE: 50 15:02:03 -19380.022123* 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: 32.525182 Iterations: 168 Function evaluations: 353 Current VFE: 32.52518190945557 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9035249876804 Current Relaxation Volume: 0.2660148190536802 Current Cell: [[ 9.77254958e+00 0.00000000e+00 0.00000000e+00] [-4.88627443e+00 8.46327630e+00 0.00000000e+00] [ 2.21771491e-07 1.11207181e-06 1.60674535e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:02:36 -19380.022123* 0.0014 FIRE: 1 15:02:36 -19380.022125* 0.0120 FIRE: 2 15:02:36 -19380.022125* 0.0181 FIRE: 3 15:02:36 -19380.022124* 0.0063 FIRE: 4 15:02:36 -19380.022122* 0.0123 FIRE: 5 15:02:36 -19380.022123* 0.0103 FIRE: 6 15:02:36 -19380.022123* 0.0065 FIRE: 7 15:02:36 -19380.022124* 0.0021 FIRE: 8 15:02:36 -19380.022125* 0.0055 FIRE: 9 15:02:36 -19380.022125* 0.0052 FIRE: 10 15:02:36 -19380.022125* 0.0048 FIRE: 11 15:02:36 -19380.022125* 0.0042 FIRE: 12 15:02:36 -19380.022125* 0.0033 FIRE: 13 15:02:36 -19380.022124* 0.0024 FIRE: 14 15:02:36 -19380.022124* 0.0012 FIRE: 15 15:02:36 -19380.022124* 0.0024 FIRE: 16 15:02:36 -19380.022124* 0.0024 FIRE: 17 15:02:36 -19380.022124* 0.0023 FIRE: 18 15:02:37 -19380.022124* 0.0023 FIRE: 19 15:02:37 -19380.022124* 0.0022 FIRE: 20 15:02:37 -19380.022124* 0.0021 FIRE: 21 15:02:37 -19380.022124* 0.0020 FIRE: 22 15:02:37 -19380.022124* 0.0016 FIRE: 23 15:02:37 -19380.022124* 0.0015 FIRE: 24 15:02:37 -19380.022124* 0.0011 FIRE: 25 15:02:37 -19380.022124* 0.0011 FIRE: 26 15:02:37 -19380.022124* 0.0011 FIRE: 27 15:02:37 -19380.022124* 0.0011 FIRE: 28 15:02:37 -19380.022124* 0.0011 FIRE: 29 15:02:37 -19380.022124* 0.0011 FIRE: 30 15:02:37 -19380.022124* 0.0011 FIRE: 31 15:02:37 -19380.022124* 0.0010 FIRE: 32 15:02:37 -19380.022124* 0.0014 FIRE: 33 15:02:37 -19380.022124* 0.0014 FIRE: 34 15:02:37 -19380.022124* 0.0014 FIRE: 35 15:02:37 -19380.022124* 0.0014 FIRE: 36 15:02:38 -19380.022124* 0.0014 FIRE: 37 15:02:38 -19380.022124* 0.0014 FIRE: 38 15:02:38 -19380.022124* 0.0010 FIRE: 39 15:02:38 -19380.022124* 0.0011 FIRE: 40 15:02:38 -19380.022124* 0.0011 FIRE: 41 15:02:38 -19380.022124* 0.0011 FIRE: 42 15:02:38 -19380.022124* 0.0011 FIRE: 43 15:02:38 -19380.022124* 0.0010 FIRE: 44 15:02:38 -19380.022124* 0.0010 FIRE: 45 15:02:38 -19380.022124* 0.0010 FIRE: 46 15:02:38 -19380.022124* 0.0010 FIRE: 47 15:02:38 -19380.022124* 0.0010 FIRE: 48 15:02:38 -19380.022124* 0.0014 FIRE: 49 15:02:38 -19380.022124* 0.0014 FIRE: 50 15:02:38 -19380.022124* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.525181 Iterations: 169 Function evaluations: 353 Current VFE: 32.525180909084156 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9034875196035 Current Relaxation Volume: 0.2660522871306057 Current Cell: [[ 9.77254954e+00 0.00000000e+00 0.00000000e+00] [-4.88627446e+00 8.46327613e+00 0.00000000e+00] [ 2.23845222e-07 1.14856149e-06 1.60674534e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:03:11 -19380.022124* 0.0014 FIRE: 1 15:03:11 -19380.022127* 0.0157 FIRE: 2 15:03:11 -19380.022103* 0.0273 FIRE: 3 15:03:11 -19380.022116* 0.0094 FIRE: 4 15:03:11 -19380.022128* 0.0192 FIRE: 5 15:03:11 -19380.022127* 0.0160 FIRE: 6 15:03:11 -19380.022125* 0.0077 FIRE: 7 15:03:11 -19380.022122* 0.0018 FIRE: 8 15:03:11 -19380.022122* 0.0017 FIRE: 9 15:03:12 -19380.022122* 0.0011 FIRE: 10 15:03:12 -19380.022122* 0.0010 FIRE: 11 15:03:12 -19380.022122* 0.0011 FIRE: 12 15:03:12 -19380.022122* 0.0011 FIRE: 13 15:03:12 -19380.022122* 0.0015 FIRE: 14 15:03:12 -19380.022122* 0.0016 FIRE: 15 15:03:12 -19380.022122* 0.0015 FIRE: 16 15:03:12 -19380.022122* 0.0015 FIRE: 17 15:03:12 -19380.022122* 0.0015 FIRE: 18 15:03:12 -19380.022122* 0.0014 FIRE: 19 15:03:12 -19380.022122* 0.0010 FIRE: 20 15:03:12 -19380.022122* 0.0010 FIRE: 21 15:03:12 -19380.022122* 0.0010 FIRE: 22 15:03:12 -19380.022122* 0.0010 FIRE: 23 15:03:12 -19380.022122* 0.0010 FIRE: 24 15:03:12 -19380.022122* 0.0015 FIRE: 25 15:03:12 -19380.022122* 0.0015 FIRE: 26 15:03:12 -19380.022122* 0.0015 FIRE: 27 15:03:12 -19380.022122* 0.0014 FIRE: 28 15:03:13 -19380.022122* 0.0014 FIRE: 29 15:03:13 -19380.022122* 0.0014 FIRE: 30 15:03:13 -19380.022122* 0.0014 FIRE: 31 15:03:13 -19380.022122* 0.0014 FIRE: 32 15:03:13 -19380.022122* 0.0015 FIRE: 33 15:03:13 -19380.022122* 0.0015 FIRE: 34 15:03:13 -19380.022122* 0.0015 FIRE: 35 15:03:13 -19380.022122* 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.525183 Iterations: 165 Function evaluations: 351 Current VFE: 32.52518282989695 Energy of Supercell: -19440.88679021855 Unrelaxed Cell Volume: 1329.169539806734 Current Relaxed Cell Volume: 1328.9034992693646 Current Relaxation Volume: 0.266040537369463 Current Cell: [[ 9.77254955e+00 0.00000000e+00 0.00000000e+00] [-4.88627458e+00 8.46327624e+00 0.00000000e+00] [ 2.28223904e-07 1.13416912e-06 1.60674533e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:03:45 -19380.022122* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 32.525183 Iterations: 152 Function evaluations: 343 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:04:16 -19380.022122* 0.0010 FIRE: 1 15:04:16 -19380.022125* 0.0097 FIRE: 2 15:04:16 -19380.022131* 0.0179 FIRE: 3 15:04:16 -19380.022126* 0.0040 FIRE: 4 15:04:16 -19380.022119* 0.0123 FIRE: 5 15:04:16 -19380.022120* 0.0103 FIRE: 6 15:04:16 -19380.022122* 0.0066 FIRE: 7 15:04:16 -19380.022124* 0.0018 FIRE: 8 15:04:16 -19380.022126* 0.0055 FIRE: 9 15:04:17 -19380.022126* 0.0053 FIRE: 10 15:04:17 -19380.022126* 0.0048 FIRE: 11 15:04:17 -19380.022126* 0.0042 FIRE: 12 15:04:17 -19380.022126* 0.0034 FIRE: 13 15:04:17 -19380.022125* 0.0025 FIRE: 14 15:04:17 -19380.022125* 0.0015 FIRE: 15 15:04:17 -19380.022125* 0.0020 FIRE: 16 15:04:17 -19380.022125* 0.0020 FIRE: 17 15:04:17 -19380.022125* 0.0020 FIRE: 18 15:04:17 -19380.022125* 0.0019 FIRE: 19 15:04:17 -19380.022125* 0.0019 FIRE: 20 15:04:17 -19380.022125* 0.0018 Optimization terminated successfully. Current function value: 32.525181 Iterations: 226 Function evaluations: 487 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 32.525180561722664 Vacancy Formation Energy (unrelaxed): 33.49063096430473 Unrelaxed Cell Volume: 1329.169539806734 Relaxed Cell Volume: 1328.9034992693646 Relaxation Volume: 0.266040537369463 Relaxed Cell Vector: [9.772549878425464, -4.886274976106501, 8.463276175506106, 2.3101733963068704e-07, 1.1572011096084066e-06, 16.06745351319037] Unrelaxed Cell Vector: [9.773146129181477, -4.886573064590738, 8.463792822768712, 0.0, 0.0, 16.06870817413267] Relaxed Cell: [[ 9.77254988e+00 0.00000000e+00 0.00000000e+00] [-4.88627498e+00 8.46327618e+00 0.00000000e+00] [ 2.31017340e-07 1.15720111e-06 1.60674535e+01]] Unrelaxed Cell: [[ 9.77314613 0. 0. ] [-4.88657306 8.46379282 0. ] [ 0. 0. 16.06870817]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [33.538020022904675, 33.49063096430291, 33.49063096430473] Formation Energy By Size: [32.489691552738805, 32.52464302257795, 32.525180561722664] Relaxation Volume By Size: [0.24679389698877685, 0.2619881012318501, 0.266040537369463] [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: [33.53802002 33.49063096] Fitting Results: (array([33.4255361 , 14.06048991]), 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: [32.48969155 32.52464302] Fitting Results: (array([ 32.57265328, -10.37021633]), 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: [0.2467939 0.2619881] Fitting Results: (array([ 0.28285926, -4.50817049]), 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: [33.49063096 33.49063096] Fitting Results: (array([ 3.34906310e+01, -1.06103063e-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: [32.52464302 32.52518056] Fitting Results: (array([32.5260948 , -0.31358425]), 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: [0.2619881 0.26604054] Fitting Results: (array([ 0.27293287, -2.36406999]), 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: [33.53802002 33.49063096 33.49063096] Fitting Results: (array([33.45471797, 9.97923597]), array([0.00016435]), 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: [32.48969155 32.52464302 32.52518056] Fitting Results: (array([32.55178123, -7.45113815]), array([8.40779019e-05]), 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: [0.2467939 0.2619881 0.26604054] Fitting Results: (array([ 0.27840928, -3.88581532]), array([3.82179175e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [33.53802002 33.49063096 33.49063096] Fitting Results: (array([ 33.55887558, -75.41029631, 364.01676066]), 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: [32.48969155 32.52464302 32.52518056] Fitting Results: (array([ 32.47728349, 53.62291505, -260.35953599]), 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: [0.2467939 0.2619881 0.26604054] Fitting Results: (array([ 0.26252617, 9.13533402, -55.50934026]), 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: [33.53802002 33.49063096 33.49063096] Fitting Results: (array([ 33.54014947, -34.40012574, 853.34861789]), 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: [32.48969155 32.52464302 32.52518056] Fitting Results: (array([ 32.49067716, 24.29077945, -610.3495064 ]), 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: [0.2467939 0.2619881 0.26604054] Fitting Results: (array([ 0.26538173, 2.88164529, -130.1281257 ]), 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: [33.53802002 33.49063096 33.49063096] Fitting Results: (array([ 33.527956 , -20.86469446, 2765.33717955]), 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: [32.48969155 32.52464302 32.52518056] Fitting Results: (array([ 32.49939842, 14.6096906 , -1977.8811932 ]), 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: [0.2467939 0.2619881 0.26604054] Fitting Results: (array([ 2.67241132e-01, 8.17611597e-01, -4.21689491e+02]), 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: [[33.42553610358621, 33.490630964307826], [33.454717971583904], [33.55887557635467], [33.5401494710685], [33.527955999125275]] Formation Energy Fits By Size: [[32.572653283346, 32.52609480152784], [32.551781229000575], [32.4772834899443], [32.49067715916529], [32.49939842433856]] Relaxation Volume Fits By Size: [[0.28285926090640134, 0.27293286969800135], [0.27840928383101154], [0.26252616923758193], [0.2653817348662603], [0.26724113161979046]] [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" 33.490630964307826 "source-unit" "eV" "source-std-uncert-value" 0.06824461208453941 } "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" [ "hcp" ] } "host-a" { "source-value" 1.396163732740211 "source-unit" "angstrom" } "host-b" { "source-value" 1.3961637327402108 "source-unit" "angstrom" } "host-c" { "source-value" 2.29552973916181 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 28.339485116936444 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 1.396163732740211 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.3961637327402108 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.29552973916181 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "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" 32.52609480152784 "source-unit" "eV" "source-std-uncert-value" 0.0488113116362408 } "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" [ "hcp" ] } "host-a" { "source-value" 1.396163732740211 "source-unit" "angstrom" } "host-b" { "source-value" 1.3961637327402108 "source-unit" "angstrom" } "host-c" { "source-value" 2.29552973916181 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 28.339485116936444 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 1.396163732740211 "source-unit" "angstrom" } "reservoir-b" { "source-value" 1.3961637327402108 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.29552973916181 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.27293286969800135 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010406813931191685 } "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" [ "hcp" ] } "host-a" { "source-value" 1.396163732740211 "source-unit" "angstrom" } "host-b" { "source-value" 1.3961637327402108 "source-unit" "angstrom" } "host-c" { "source-value" 2.29552973916181 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]