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: Cr bcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.059910237789154] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.29955119 0. 0. ] [ 0. 15.29955119 0. ] [ 0. 0. 15.29955119]] Unrelaxed Cell Vector: [15.29955118894577, 0.0, 15.29955118894577, 0.0, 0.0, 15.29955118894577] Unrelaxed Cell Energy: -3058.187229574956 Energy of Unrelaxed Cell With Vacancy: -3058.187229574956 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:24 -3033.721732* 3.0892 FIRE: 1 16:55:24 -3034.438845* 1.8156 FIRE: 2 16:55:24 -3035.225138* 1.3410 FIRE: 3 16:55:24 -3035.978361* 0.7974 FIRE: 4 16:55:24 -3036.583514* 0.6483 FIRE: 5 16:55:24 -3037.066406* 0.5805 FIRE: 6 16:55:24 -3037.396955* 0.5792 FIRE: 7 16:55:24 -3037.500917* 0.5502 FIRE: 8 16:55:24 -3037.535425* 0.4931 FIRE: 9 16:55:24 -3037.587800* 0.3876 FIRE: 10 16:55:24 -3037.637415* 0.2506 FIRE: 11 16:55:25 -3037.673160* 0.2466 FIRE: 12 16:55:25 -3037.695049* 0.3273 FIRE: 13 16:55:25 -3037.705465* 0.3418 FIRE: 14 16:55:25 -3037.706042* 0.2716 FIRE: 15 16:55:25 -3037.707288* 0.2646 FIRE: 16 16:55:25 -3037.709611* 0.2507 FIRE: 17 16:55:25 -3037.712701* 0.2305 FIRE: 18 16:55:25 -3037.716176* 0.2042 FIRE: 19 16:55:25 -3037.719651* 0.1728 FIRE: 20 16:55:26 -3037.722794* 0.1369 FIRE: 21 16:55:26 -3037.725371* 0.0980 FIRE: 22 16:55:26 -3037.727399* 0.0634 FIRE: 23 16:55:26 -3037.728568* 0.0620 FIRE: 24 16:55:26 -3037.728688* 0.0455 FIRE: 25 16:55:26 -3037.728725* 0.0446 FIRE: 26 16:55:26 -3037.728797* 0.0435 FIRE: 27 16:55:27 -3037.728900* 0.0420 FIRE: 28 16:55:27 -3037.729027* 0.0399 FIRE: 29 16:55:27 -3037.729169* 0.0373 FIRE: 30 16:55:27 -3037.729319* 0.0343 FIRE: 31 16:55:27 -3037.729468* 0.0309 FIRE: 32 16:55:27 -3037.729622* 0.0266 FIRE: 33 16:55:27 -3037.729771* 0.0215 FIRE: 34 16:55:27 -3037.729899* 0.0182 FIRE: 35 16:55:27 -3037.729995* 0.0162 FIRE: 36 16:55:27 -3037.730055* 0.0166 FIRE: 37 16:55:27 -3037.730089* 0.0204 FIRE: 38 16:55:27 -3037.730119* 0.0255 FIRE: 39 16:55:27 -3037.730167* 0.0278 FIRE: 40 16:55:27 -3037.730242* 0.0265 FIRE: 41 16:55:27 -3037.730331* 0.0212 FIRE: 42 16:55:27 -3037.730393* 0.0118 FIRE: 43 16:55:27 -3037.730384* 0.0089 FIRE: 44 16:55:27 -3037.730388* 0.0085 FIRE: 45 16:55:27 -3037.730395* 0.0078 FIRE: 46 16:55:27 -3037.730405* 0.0067 FIRE: 47 16:55:27 -3037.730415* 0.0054 FIRE: 48 16:55:27 -3037.730425* 0.0052 FIRE: 49 16:55:27 -3037.730433* 0.0048 FIRE: 50 16:55:27 -3037.730439* 0.0040 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -101.597057 Iterations: 396 Function evaluations: 744 Current VFE: -101.59705722963417 Energy of Supercell: -3058.187229574956 Unrelaxed Cell Volume: 3581.261822706558 Current Relaxed Cell Volume: 3507.266704224384 Current Relaxation Volume: 73.99511848217435 Current Cell: [[ 1.89228402e+01 0.00000000e+00 0.00000000e+00] [-9.12539009e-04 1.36141727e+01 0.00000000e+00] [-4.62206125e-05 -8.50852959e-04 1.36141715e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:41 -3147.551538* 19.5362 FIRE: 1 16:56:41 -3157.442881* 8.8722 FIRE: 2 16:56:41 -3163.152728* 5.9499 FIRE: 3 16:56:41 -3166.531940* 4.3485 FIRE: 4 16:56:41 -3168.407108* 3.3319 FIRE: 5 16:56:41 -3169.120963* 3.2531 FIRE: 6 16:56:41 -3169.750026* 2.5938 FIRE: 7 16:56:41 -3170.485498* 1.5084 FIRE: 8 16:56:41 -3170.817148* 1.0418 FIRE: 9 16:56:41 -3170.759139* 1.9537 FIRE: 10 16:56:41 -3170.806554* 1.8415 FIRE: 11 16:56:41 -3170.889362* 1.6261 FIRE: 12 16:56:41 -3170.987052* 1.3257 FIRE: 13 16:56:41 -3171.076703* 0.9687 FIRE: 14 16:56:41 -3171.140057* 0.6058 FIRE: 15 16:56:42 -3171.170460* 0.6129 FIRE: 16 16:56:42 -3171.176760* 0.7936 FIRE: 17 16:56:42 -3171.178561* 0.7844 FIRE: 18 16:56:42 -3171.182058* 0.7660 FIRE: 19 16:56:42 -3171.187052* 0.7389 FIRE: 20 16:56:42 -3171.193262* 0.7036 FIRE: 21 16:56:42 -3171.200354* 0.6609 FIRE: 22 16:56:42 -3171.207967* 0.6117 FIRE: 23 16:56:42 -3171.215745* 0.5571 FIRE: 24 16:56:42 -3171.224157* 0.4920 FIRE: 25 16:56:42 -3171.232839* 0.4167 FIRE: 26 16:56:42 -3171.241402* 0.3331 FIRE: 27 16:56:42 -3171.249610* 0.3064 FIRE: 28 16:56:42 -3171.257593* 0.3252 FIRE: 29 16:56:42 -3171.265925* 0.3419 FIRE: 30 16:56:42 -3171.275373* 0.3438 FIRE: 31 16:56:42 -3171.286343* 0.3185 FIRE: 32 16:56:42 -3171.298189* 0.2586 FIRE: 33 16:56:42 -3171.308760* 0.1623 FIRE: 34 16:56:42 -3171.314964* 0.0743 FIRE: 35 16:56:42 -3171.315478* 0.1285 FIRE: 36 16:56:42 -3171.315731* 0.1227 FIRE: 37 16:56:42 -3171.316195* 0.1113 FIRE: 38 16:56:43 -3171.316792* 0.0950 FIRE: 39 16:56:43 -3171.317425* 0.0745 FIRE: 40 16:56:43 -3171.318000* 0.0511 FIRE: 41 16:56:43 -3171.318441* 0.0485 FIRE: 42 16:56:43 -3171.318719* 0.0541 FIRE: 43 16:56:43 -3171.318872* 0.0572 FIRE: 44 16:56:43 -3171.318960* 0.0566 FIRE: 45 16:56:43 -3171.319090* 0.0638 FIRE: 46 16:56:43 -3171.319356* 0.0654 FIRE: 47 16:56:43 -3171.319777* 0.0572 FIRE: 48 16:56:43 -3171.320237* 0.0385 FIRE: 49 16:56:43 -3171.320506* 0.0135 FIRE: 50 16:56:43 -3171.320437* 0.0327 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.018488 Iterations: 386 Function evaluations: 701 Current VFE: -127.0184882261492 Energy of Supercell: -3058.187229574956 Unrelaxed Cell Volume: 3581.261822706558 Current Relaxed Cell Volume: 3492.275453408606 Current Relaxation Volume: 88.98636929795202 Current Cell: [[ 1.91126645e+01 0.00000000e+00 0.00000000e+00] [-2.89782102e-04 1.35174145e+01 0.00000000e+00] [-5.58749781e-05 -1.23312875e-03 1.35174143e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:33 -3172.972969* 0.4951 FIRE: 1 16:57:33 -3172.981792* 0.1862 FIRE: 2 16:57:33 -3172.986423* 0.1489 FIRE: 3 16:57:33 -3172.987268* 0.1154 FIRE: 4 16:57:33 -3172.988243* 0.0897 FIRE: 5 16:57:33 -3172.988761* 0.0763 FIRE: 6 16:57:33 -3172.988992* 0.1173 FIRE: 7 16:57:34 -3172.989302* 0.1179 FIRE: 8 16:57:34 -3172.989659* 0.0834 FIRE: 9 16:57:34 -3172.989878* 0.0668 FIRE: 10 16:57:34 -3172.989956* 0.0538 FIRE: 11 16:57:34 -3172.990001* 0.0495 FIRE: 12 16:57:34 -3172.990076* 0.0413 FIRE: 13 16:57:34 -3172.990154* 0.0301 FIRE: 14 16:57:34 -3172.990213* 0.0172 FIRE: 15 16:57:34 -3172.990241* 0.0154 FIRE: 16 16:57:34 -3172.990245* 0.0211 FIRE: 17 16:57:34 -3172.990247* 0.0205 FIRE: 18 16:57:34 -3172.990251* 0.0193 FIRE: 19 16:57:34 -3172.990257* 0.0175 FIRE: 20 16:57:34 -3172.990263* 0.0153 FIRE: 21 16:57:34 -3172.990270* 0.0127 FIRE: 22 16:57:34 -3172.990277* 0.0105 FIRE: 23 16:57:34 -3172.990283* 0.0081 FIRE: 24 16:57:34 -3172.990289* 0.0073 FIRE: 25 16:57:34 -3172.990293* 0.0069 FIRE: 26 16:57:34 -3172.990296* 0.0065 FIRE: 27 16:57:34 -3172.990298* 0.0090 FIRE: 28 16:57:34 -3172.990301* 0.0107 FIRE: 29 16:57:34 -3172.990305* 0.0112 FIRE: 30 16:57:35 -3172.990310* 0.0103 FIRE: 31 16:57:35 -3172.990315* 0.0077 FIRE: 32 16:57:35 -3172.990319* 0.0037 FIRE: 33 16:57:35 -3172.990318* 0.0064 FIRE: 34 16:57:35 -3172.990319* 0.0062 FIRE: 35 16:57:35 -3172.990319* 0.0057 FIRE: 36 16:57:35 -3172.990319* 0.0051 FIRE: 37 16:57:35 -3172.990320* 0.0043 FIRE: 38 16:57:35 -3172.990320* 0.0033 FIRE: 39 16:57:35 -3172.990320* 0.0023 FIRE: 40 16:57:35 -3172.990321* 0.0013 FIRE: 41 16:57:35 -3172.990321* 0.0016 FIRE: 42 16:57:35 -3172.990321* 0.0016 FIRE: 43 16:57:35 -3172.990321* 0.0015 FIRE: 44 16:57:35 -3172.990321* 0.0015 FIRE: 45 16:57:35 -3172.990321* 0.0014 FIRE: 46 16:57:35 -3172.990321* 0.0013 FIRE: 47 16:57:35 -3172.990321* 0.0012 FIRE: 48 16:57:35 -3172.990321* 0.0011 FIRE: 49 16:57:35 -3172.990321* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.036058 Iterations: 382 Function evaluations: 691 Current VFE: -127.03605828962645 Energy of Supercell: -3058.187229574956 Unrelaxed Cell Volume: 3581.261822706558 Current Relaxed Cell Volume: 3492.2556211780466 Current Relaxation Volume: 89.00620152851161 Current Cell: [[ 1.91150148e+01 0.00000000e+00 0.00000000e+00] [-1.15379135e-05 1.35165450e+01 0.00000000e+00] [-1.07617259e-04 -2.06887732e-05 1.35165449e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:45 -3172.990539* 0.0045 FIRE: 1 16:58:45 -3172.990540* 0.0025 FIRE: 2 16:58:45 -3172.990541* 0.0020 FIRE: 3 16:58:45 -3172.990542* 0.0015 FIRE: 4 16:58:45 -3172.990542* 0.0013 FIRE: 5 16:58:45 -3172.990542* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.036062 Iterations: 231 Function evaluations: 446 Current VFE: -127.036061788996 Energy of Supercell: -3058.187229574956 Unrelaxed Cell Volume: 3581.261822706558 Current Relaxed Cell Volume: 3492.255659090807 Current Relaxation Volume: 89.00616361575112 Current Cell: [[ 1.91150414e+01 0.00000000e+00 0.00000000e+00] [-1.73557750e-05 1.35165354e+01 0.00000000e+00] [-8.71867940e-07 -2.14152149e-05 1.35165358e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:18 -3172.990542* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.036062 Iterations: 200 Function evaluations: 397 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:37 -3172.990542* 0.0008 FIRE: 1 16:59:37 -3172.990543* 0.0005 FIRE: 2 16:59:37 -3172.990543* 0.0004 FIRE: 3 16:59:37 -3172.990543* 0.0003 FIRE: 4 16:59:37 -3172.990543* 0.0002 FIRE: 5 16:59:37 -3172.990543* 0.0002 FIRE: 6 16:59:37 -3172.990543* 0.0002 FIRE: 7 16:59:37 -3172.990543* 0.0002 FIRE: 8 16:59:37 -3172.990543* 0.0002 FIRE: 9 16:59:37 -3172.990543* 0.0002 FIRE: 10 16:59:37 -3172.990543* 0.0001 FIRE: 11 16:59:37 -3172.990543* 0.0001 FIRE: 12 16:59:37 -3172.990543* 0.0001 FIRE: 13 16:59:37 -3172.990543* 0.0001 FIRE: 14 16:59:37 -3172.990543* 0.0001 FIRE: 15 16:59:37 -3172.990543* 0.0000 FIRE: 16 16:59:37 -3172.990543* 0.0000 FIRE: 17 16:59:37 -3172.990543* 0.0000 FIRE: 18 16:59:37 -3172.990543* 0.0000 FIRE: 19 16:59:37 -3172.990543* 0.0000 FIRE: 20 16:59:37 -3172.990543* 0.0000 Optimization terminated successfully. Current function value: -127.036062 Iterations: 244 Function evaluations: 523 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -127.036062030219 Vacancy Formation Energy (unrelaxed): 12.232748918295783 Unrelaxed Cell Volume: 3581.261822706558 Relaxed Cell Volume: 3492.255659090807 Relaxation Volume: 89.00616361575112 Relaxed Cell Vector: [19.115041726716363, 3.465505611219477e-07, 13.516535483059759, -1.7478702872754332e-06, -1.2666809969663216e-06, 13.516535531810558] Unrelaxed Cell Vector: [15.29955118894577, 0.0, 15.29955118894577, 0.0, 0.0, 15.29955118894577] Relaxed Cell: [[ 1.91150417e+01 0.00000000e+00 0.00000000e+00] [ 3.46550561e-07 1.35165355e+01 0.00000000e+00] [-1.74787029e-06 -1.26668100e-06 1.35165355e+01]] Unrelaxed Cell: [[15.29955119 0. 0. ] [ 0. 15.29955119 0. ] [ 0. 0. 15.29955119]] Supercell Size: 6 Unrelaxed Cell: [[18.35946143 0. 0. ] [ 0. 18.35946143 0. ] [ 0. 0. 18.35946143]] Unrelaxed Cell Vector: [18.359461426734924, 0.0, 18.359461426734924, 0.0, 0.0, 18.359461426734924] Unrelaxed Cell Energy: -5284.5475327067725 Energy of Unrelaxed Cell With Vacancy: -5284.5475327067725 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:00:01 -5260.082035* 3.0892 FIRE: 1 17:00:01 -5260.799160* 1.8157 FIRE: 2 17:00:01 -5261.585407* 1.3411 FIRE: 3 17:00:01 -5262.338374* 0.7991 FIRE: 4 17:00:01 -5262.943145* 0.6539 FIRE: 5 17:00:01 -5263.432566* 0.5775 FIRE: 6 17:00:01 -5263.876005* 0.5825 FIRE: 7 17:00:01 -5264.328777* 0.5959 FIRE: 8 17:00:01 -5264.722995* 0.4930 FIRE: 9 17:00:01 -5264.943031* 0.3695 FIRE: 10 17:00:01 -5264.963123* 0.5178 FIRE: 11 17:00:01 -5265.011552* 0.4188 FIRE: 12 17:00:01 -5265.079436* 0.2550 FIRE: 13 17:00:01 -5265.138515* 0.1987 FIRE: 14 17:00:02 -5265.178080* 0.1868 FIRE: 15 17:00:02 -5265.198460* 0.2534 FIRE: 16 17:00:02 -5265.207152* 0.2336 FIRE: 17 17:00:02 -5265.210065* 0.2240 FIRE: 18 17:00:02 -5265.215359* 0.2055 FIRE: 19 17:00:02 -5265.222117* 0.1794 FIRE: 20 17:00:02 -5265.229279* 0.1476 FIRE: 21 17:00:02 -5265.235876* 0.1124 FIRE: 22 17:00:02 -5265.241177* 0.0762 FIRE: 23 17:00:02 -5265.244732* 0.0416 FIRE: 24 17:00:02 -5265.246449* 0.0657 FIRE: 25 17:00:02 -5265.246106* 0.0787 FIRE: 26 17:00:02 -5265.246204* 0.0773 FIRE: 27 17:00:02 -5265.246396* 0.0747 FIRE: 28 17:00:02 -5265.246670* 0.0708 FIRE: 29 17:00:02 -5265.247011* 0.0660 FIRE: 30 17:00:02 -5265.247401* 0.0603 FIRE: 31 17:00:02 -5265.247823* 0.0542 FIRE: 32 17:00:02 -5265.248259* 0.0479 FIRE: 33 17:00:02 -5265.248737* 0.0409 FIRE: 34 17:00:02 -5265.249238* 0.0336 FIRE: 35 17:00:02 -5265.249732* 0.0262 FIRE: 36 17:00:02 -5265.250183* 0.0190 FIRE: 37 17:00:02 -5265.250558* 0.0157 FIRE: 38 17:00:02 -5265.250848* 0.0161 FIRE: 39 17:00:02 -5265.251083* 0.0202 FIRE: 40 17:00:02 -5265.251319* 0.0266 FIRE: 41 17:00:02 -5265.251593* 0.0293 FIRE: 42 17:00:02 -5265.251897* 0.0262 FIRE: 43 17:00:02 -5265.252150* 0.0164 FIRE: 44 17:00:02 -5265.252198* 0.0089 FIRE: 45 17:00:02 -5265.252204* 0.0085 FIRE: 46 17:00:02 -5265.252215* 0.0077 FIRE: 47 17:00:02 -5265.252230* 0.0066 FIRE: 48 17:00:02 -5265.252247* 0.0054 FIRE: 49 17:00:02 -5265.252264* 0.0055 FIRE: 50 17:00:02 -5265.252281* 0.0057 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -178.40006273898507 Energy of Supercell: -5284.5475327067725 Unrelaxed Cell Volume: 6188.420429636926 Current Relaxed Cell Volume: 6066.859368717105 Current Relaxation Volume: 121.5610609198211 Current Cell: [[ 1.63515492e+01 0.00000000e+00 0.00000000e+00] [-1.66627544e-03 2.26906084e+01 0.00000000e+00] [-1.20145592e-03 -4.63154770e-03 1.63515483e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:01:26 -5450.714847* 24.9366 FIRE: 1 17:01:26 -5465.225840* 12.3052 FIRE: 2 17:01:27 -5475.007759* 7.2079 FIRE: 3 17:01:27 -5482.081729* 6.4756 FIRE: 4 17:01:27 -5487.337961* 5.4934 FIRE: 5 17:01:27 -5491.116314* 4.1024 FIRE: 6 17:01:27 -5493.544288* 2.9243 FIRE: 7 17:01:27 -5494.705896* 3.6216 FIRE: 8 17:01:27 -5494.744177* 4.6128 FIRE: 9 17:01:27 -5495.726382* 3.1825 FIRE: 10 17:01:27 -5496.837410* 1.4442 FIRE: 11 17:01:27 -5497.295893* 1.4547 FIRE: 12 17:01:27 -5497.326175* 1.3375 FIRE: 13 17:01:27 -5497.378036* 1.1192 FIRE: 14 17:01:27 -5497.437796* 0.8327 FIRE: 15 17:01:27 -5497.492826* 0.8368 FIRE: 16 17:01:27 -5497.537394* 0.9274 FIRE: 17 17:01:27 -5497.574657* 0.9242 FIRE: 18 17:01:27 -5497.611884* 0.9661 FIRE: 19 17:01:27 -5497.658069* 0.9072 FIRE: 20 17:01:27 -5497.711439* 0.6573 FIRE: 21 17:01:27 -5497.760947* 0.3239 FIRE: 22 17:01:27 -5497.794496* 0.4490 FIRE: 23 17:01:27 -5497.813585* 0.5347 FIRE: 24 17:01:27 -5497.824778* 0.5377 FIRE: 25 17:01:27 -5497.826784* 0.5015 FIRE: 26 17:01:27 -5497.830288* 0.4319 FIRE: 27 17:01:27 -5497.834432* 0.3344 FIRE: 28 17:01:27 -5497.838269* 0.2168 FIRE: 29 17:01:27 -5497.841071* 0.1626 FIRE: 30 17:01:27 -5497.842622* 0.1352 FIRE: 31 17:01:27 -5497.843309* 0.1387 FIRE: 32 17:01:27 -5497.843821* 0.1958 FIRE: 33 17:01:27 -5497.844682* 0.2266 FIRE: 34 17:01:27 -5497.846065* 0.2117 FIRE: 35 17:01:27 -5497.847540* 0.1503 FIRE: 36 17:01:27 -5497.848306* 0.0996 FIRE: 37 17:01:28 -5497.848407* 0.0959 FIRE: 38 17:01:28 -5497.848596* 0.0886 FIRE: 39 17:01:28 -5497.848854* 0.0782 FIRE: 40 17:01:28 -5497.849153* 0.0653 FIRE: 41 17:01:28 -5497.849466* 0.0515 FIRE: 42 17:01:28 -5497.849767* 0.0485 FIRE: 43 17:01:28 -5497.850039* 0.0517 FIRE: 44 17:01:28 -5497.850295* 0.0615 FIRE: 45 17:01:28 -5497.850524* 0.0655 FIRE: 46 17:01:28 -5497.850719* 0.0603 FIRE: 47 17:01:28 -5497.850875* 0.0444 FIRE: 48 17:01:28 -5497.850988* 0.0333 FIRE: 49 17:01:28 -5497.851059* 0.0374 FIRE: 50 17:01:28 -5497.851111* 0.0406 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -229.095626 Iterations: 592 Function evaluations: 1016 Current VFE: -229.09562577874294 Energy of Supercell: -5284.5475327067725 Unrelaxed Cell Volume: 6188.420429636926 Current Relaxed Cell Volume: 6035.0147852378495 Current Relaxation Volume: 153.40564439907666 Current Cell: [[ 1.62208370e+01 0.00000000e+00 0.00000000e+00] [ 1.39902957e-04 2.29367473e+01 0.00000000e+00] [-8.71287229e-04 -1.74310049e-05 1.62208365e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:02:39 -5501.410410* 0.5180 FIRE: 1 17:02:39 -5501.421612* 0.2073 FIRE: 2 17:02:39 -5501.427162* 0.1738 FIRE: 3 17:02:39 -5501.428208* 0.1335 FIRE: 4 17:02:39 -5501.429440* 0.1013 FIRE: 5 17:02:39 -5501.430142* 0.0910 FIRE: 6 17:02:39 -5501.430513* 0.1227 FIRE: 7 17:02:39 -5501.431014* 0.1233 FIRE: 8 17:02:39 -5501.431605* 0.0883 FIRE: 9 17:02:39 -5501.432030* 0.0707 FIRE: 10 17:02:39 -5501.432295* 0.0622 FIRE: 11 17:02:39 -5501.432436* 0.0512 FIRE: 12 17:02:39 -5501.432487* 0.0467 FIRE: 13 17:02:39 -5501.432569* 0.0383 FIRE: 14 17:02:39 -5501.432655* 0.0268 FIRE: 15 17:02:39 -5501.432716* 0.0147 FIRE: 16 17:02:39 -5501.432741* 0.0141 FIRE: 17 17:02:39 -5501.432743* 0.0214 FIRE: 18 17:02:39 -5501.432746* 0.0208 FIRE: 19 17:02:39 -5501.432751* 0.0197 FIRE: 20 17:02:39 -5501.432758* 0.0181 FIRE: 21 17:02:39 -5501.432766* 0.0159 FIRE: 22 17:02:40 -5501.432775* 0.0134 FIRE: 23 17:02:40 -5501.432783* 0.0107 FIRE: 24 17:02:40 -5501.432791* 0.0086 FIRE: 25 17:02:40 -5501.432798* 0.0063 FIRE: 26 17:02:40 -5501.432804* 0.0076 FIRE: 27 17:02:40 -5501.432809* 0.0100 FIRE: 28 17:02:40 -5501.432813* 0.0116 FIRE: 29 17:02:40 -5501.432818* 0.0123 FIRE: 30 17:02:40 -5501.432824* 0.0116 FIRE: 31 17:02:40 -5501.432832* 0.0094 FIRE: 32 17:02:40 -5501.432840* 0.0056 FIRE: 33 17:02:40 -5501.432846* 0.0021 FIRE: 34 17:02:40 -5501.432847* 0.0047 FIRE: 35 17:02:40 -5501.432847* 0.0045 FIRE: 36 17:02:40 -5501.432848* 0.0042 FIRE: 37 17:02:40 -5501.432848* 0.0036 FIRE: 38 17:02:40 -5501.432849* 0.0030 FIRE: 39 17:02:40 -5501.432849* 0.0022 FIRE: 40 17:02:40 -5501.432850* 0.0015 FIRE: 41 17:02:40 -5501.432850* 0.0013 FIRE: 42 17:02:40 -5501.432850* 0.0017 FIRE: 43 17:02:40 -5501.432850* 0.0022 FIRE: 44 17:02:40 -5501.432850* 0.0025 FIRE: 45 17:02:40 -5501.432851* 0.0024 FIRE: 46 17:02:40 -5501.432851* 0.0018 FIRE: 47 17:02:40 -5501.432851* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -229.118228 Iterations: 247 Function evaluations: 481 Current VFE: -229.11822823559305 Energy of Supercell: -5284.5475327067725 Unrelaxed Cell Volume: 6188.420429636926 Current Relaxed Cell Volume: 6034.99766818812 Current Relaxation Volume: 153.42276144880634 Current Cell: [[ 1.62201407e+01 0.00000000e+00 0.00000000e+00] [ 2.43216273e-04 2.29386514e+01 0.00000000e+00] [-4.66466341e-05 -1.92210871e-05 1.62201403e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:03:14 -5501.433012* 0.0031 FIRE: 1 17:03:14 -5501.433013* 0.0018 FIRE: 2 17:03:14 -5501.433013* 0.0013 FIRE: 3 17:03:14 -5501.433013* 0.0022 FIRE: 4 17:03:14 -5501.433014* 0.0018 FIRE: 5 17:03:14 -5501.433014* 0.0011 FIRE: 6 17:03:14 -5501.433014* 0.0004 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -229.118232 Iterations: 338 Function evaluations: 614 Current VFE: -229.1182321057113 Energy of Supercell: -5284.5475327067725 Unrelaxed Cell Volume: 6188.420429636926 Current Relaxed Cell Volume: 6034.99764026106 Current Relaxation Volume: 153.42278937586616 Current Cell: [[ 1.62201358e+01 0.00000000e+00 0.00000000e+00] [ 7.60961783e-07 2.29386652e+01 0.00000000e+00] [ 2.21456847e-07 -5.18823297e-07 1.62201354e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:03:54 -5501.433016* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -229.118232 Iterations: 107 Function evaluations: 258 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:04:11 -5501.433016* 0.0005 FIRE: 1 17:04:11 -5501.433016* 0.0005 FIRE: 2 17:04:11 -5501.433016* 0.0003 FIRE: 3 17:04:11 -5501.433016* 0.0003 FIRE: 4 17:04:11 -5501.433016* 0.0003 FIRE: 5 17:04:11 -5501.433016* 0.0002 FIRE: 6 17:04:11 -5501.433016* 0.0002 FIRE: 7 17:04:11 -5501.433016* 0.0001 FIRE: 8 17:04:11 -5501.433016* 0.0002 FIRE: 9 17:04:11 -5501.433016* 0.0002 FIRE: 10 17:04:11 -5501.433016* 0.0001 FIRE: 11 17:04:11 -5501.433016* 0.0001 FIRE: 12 17:04:11 -5501.433016* 0.0001 FIRE: 13 17:04:11 -5501.433016* 0.0000 FIRE: 14 17:04:11 -5501.433016* 0.0001 FIRE: 15 17:04:11 -5501.433016* 0.0001 FIRE: 16 17:04:11 -5501.433016* 0.0001 FIRE: 17 17:04:11 -5501.433016* 0.0001 FIRE: 18 17:04:11 -5501.433016* 0.0000 FIRE: 19 17:04:11 -5501.433016* 0.0000 FIRE: 20 17:04:11 -5501.433016* 0.0001 Optimization terminated successfully. Current function value: -229.118232 Iterations: 178 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -229.1182323128587 Vacancy Formation Energy (unrelaxed): 12.232748918298967 Unrelaxed Cell Volume: 6188.420429636926 Relaxed Cell Volume: 6034.99764026106 Relaxation Volume: 153.42278937586616 Relaxed Cell Vector: [16.220135470656356, 7.900634607049418e-07, 22.938667067469627, 2.2964891870734082e-07, -5.069012210250161e-07, 16.2201352629265] Unrelaxed Cell Vector: [18.359461426734924, 0.0, 18.359461426734924, 0.0, 0.0, 18.359461426734924] Relaxed Cell: [[ 1.62201355e+01 0.00000000e+00 0.00000000e+00] [ 7.90063461e-07 2.29386671e+01 0.00000000e+00] [ 2.29648919e-07 -5.06901221e-07 1.62201353e+01]] Unrelaxed Cell: [[18.35946143 0. 0. ] [ 0. 18.35946143 0. ] [ 0. 0. 18.35946143]] Supercell Size: 7 Unrelaxed Cell: [[21.41937166 0. 0. ] [ 0. 21.41937166 0. ] [ 0. 0. 21.41937166]] Unrelaxed Cell Vector: [21.41937166452408, 0.0, 21.41937166452408, 0.0, 0.0, 21.41937166452408] Unrelaxed Cell Energy: -8391.665757956347 Energy of Unrelaxed Cell With Vacancy: -8391.665757956347 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:04:39 -8367.200260* 3.0892 FIRE: 1 17:04:39 -8367.917385* 1.8157 FIRE: 2 17:04:39 -8368.703627* 1.3411 FIRE: 3 17:04:39 -8369.456546* 0.7992 FIRE: 4 17:04:39 -8370.061155* 0.6542 FIRE: 5 17:04:39 -8370.550350* 0.5784 FIRE: 6 17:04:39 -8370.994630* 0.5826 FIRE: 7 17:04:39 -8371.489035* 0.5985 FIRE: 8 17:04:39 -8372.080946* 0.4905 FIRE: 9 17:04:39 -8372.671544* 0.4904 FIRE: 10 17:04:39 -8373.144398* 0.5223 FIRE: 11 17:04:39 -8373.506097* 0.3987 FIRE: 12 17:04:39 -8373.826430* 0.4840 FIRE: 13 17:04:39 -8374.158383* 0.3626 FIRE: 14 17:04:39 -8374.458368* 0.2192 FIRE: 15 17:04:39 -8374.647327* 0.1588 FIRE: 16 17:04:39 -8374.683633* 0.2667 FIRE: 17 17:04:39 -8374.729879* 0.1809 FIRE: 18 17:04:39 -8374.764903* 0.1770 FIRE: 19 17:04:39 -8374.782078* 0.1540 FIRE: 20 17:04:39 -8374.788384* 0.1175 FIRE: 21 17:04:40 -8374.797172* 0.1232 FIRE: 22 17:04:40 -8374.805363* 0.0982 FIRE: 23 17:04:40 -8374.812541* 0.0672 FIRE: 24 17:04:40 -8374.818601* 0.0749 FIRE: 25 17:04:40 -8374.823679* 0.0667 FIRE: 26 17:04:40 -8374.829008* 0.0852 FIRE: 27 17:04:40 -8374.835895* 0.0843 FIRE: 28 17:04:40 -8374.843898* 0.0579 FIRE: 29 17:04:40 -8374.852364* 0.0575 FIRE: 30 17:04:40 -8374.859646* 0.0306 FIRE: 31 17:04:40 -8374.862828* 0.0551 FIRE: 32 17:04:40 -8374.863349* 0.0411 FIRE: 33 17:04:40 -8374.864085* 0.0264 FIRE: 34 17:04:40 -8374.864741* 0.0207 FIRE: 35 17:04:40 -8374.865278* 0.0229 FIRE: 36 17:04:40 -8374.865776* 0.0185 FIRE: 37 17:04:40 -8374.866212* 0.0236 FIRE: 38 17:04:40 -8374.866548* 0.0332 FIRE: 39 17:04:40 -8374.866882* 0.0286 FIRE: 40 17:04:40 -8374.867319* 0.0180 FIRE: 41 17:04:40 -8374.867911* 0.0257 FIRE: 42 17:04:40 -8374.868618* 0.0240 FIRE: 43 17:04:40 -8374.869314* 0.0197 FIRE: 44 17:04:40 -8374.869902* 0.0139 FIRE: 45 17:04:40 -8374.870126* 0.0180 FIRE: 46 17:04:40 -8374.870205* 0.0180 FIRE: 47 17:04:40 -8374.870305* 0.0200 FIRE: 48 17:04:40 -8374.870379* 0.0193 FIRE: 49 17:04:40 -8374.870428* 0.0136 FIRE: 50 17:04:40 -8374.870478* 0.0100 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -245.960050 Iterations: 441 Function evaluations: 790 Current VFE: -245.96004990209804 Energy of Supercell: -8391.665757956347 Unrelaxed Cell Volume: 9826.982441506787 Current Relaxed Cell Volume: 9667.073782906004 Current Relaxation Volume: 159.90865860078338 Current Cell: [[ 2.63097087e+01 0.00000000e+00 0.00000000e+00] [-8.79881051e-05 1.91685639e+01 0.00000000e+00] [ 1.32080342e-03 -4.50271145e-05 1.91685569e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:05:56 -8625.393059* 30.2026 FIRE: 1 17:05:56 -8648.067291* 16.7827 FIRE: 2 17:05:56 -8665.758487* 9.5976 FIRE: 3 17:05:56 -8680.236438* 9.2002 FIRE: 4 17:05:56 -8692.368259* 8.6056 FIRE: 5 17:05:56 -8702.577849* 7.7921 FIRE: 6 17:05:56 -8711.079266* 6.7638 FIRE: 7 17:05:56 -8718.001647* 5.5535 FIRE: 8 17:05:56 -8723.466067* 4.1960 FIRE: 9 17:05:56 -8727.589547* 2.7703 FIRE: 10 17:05:56 -8730.493694* 3.0798 FIRE: 11 17:05:56 -8732.303696* 3.6864 FIRE: 12 17:05:56 -8733.147135* 3.6177 FIRE: 13 17:05:56 -8733.165452* 3.0428 FIRE: 14 17:05:56 -8735.546895* 1.0770 FIRE: 15 17:05:56 -8736.288930* 1.7676 FIRE: 16 17:05:56 -8736.441247* 1.3865 FIRE: 17 17:05:56 -8736.624078* 0.7432 FIRE: 18 17:05:56 -8736.721487* 0.9928 FIRE: 19 17:05:56 -8736.750355* 1.3109 FIRE: 20 17:05:56 -8736.765374* 1.2370 FIRE: 21 17:05:56 -8736.791943* 1.0956 FIRE: 22 17:05:56 -8736.824185* 0.8989 FIRE: 23 17:05:56 -8736.855620* 0.6647 FIRE: 24 17:05:56 -8736.881369* 0.4164 FIRE: 25 17:05:56 -8736.900104* 0.4204 FIRE: 26 17:05:56 -8736.914546* 0.5257 FIRE: 27 17:05:56 -8736.930979* 0.6058 FIRE: 28 17:05:56 -8736.954427* 0.6275 FIRE: 29 17:05:57 -8736.987374* 0.5673 FIRE: 30 17:05:57 -8737.026380* 0.4132 FIRE: 31 17:05:57 -8737.061918* 0.2031 FIRE: 32 17:05:57 -8737.086413* 0.3958 FIRE: 33 17:05:57 -8737.104559* 0.4361 FIRE: 34 17:05:57 -8737.123175* 0.2831 FIRE: 35 17:05:57 -8737.135111* 0.1694 FIRE: 36 17:05:57 -8737.136070* 0.1566 FIRE: 37 17:05:57 -8737.137703* 0.1325 FIRE: 38 17:05:57 -8737.139547* 0.1000 FIRE: 39 17:05:57 -8737.141159* 0.0877 FIRE: 40 17:05:57 -8737.142308* 0.1016 FIRE: 41 17:05:57 -8737.143080* 0.1078 FIRE: 42 17:05:57 -8737.143752* 0.1045 FIRE: 43 17:05:57 -8737.144639* 0.0904 FIRE: 44 17:05:57 -8737.145813* 0.0653 FIRE: 45 17:05:57 -8737.147075* 0.0547 FIRE: 46 17:05:57 -8737.148063* 0.0384 FIRE: 47 17:05:57 -8737.148619* 0.0447 FIRE: 48 17:05:57 -8737.148895* 0.0497 FIRE: 49 17:05:57 -8737.148980* 0.0464 FIRE: 50 17:05:57 -8737.149133* 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: -371.525358 Iterations: 375 Function evaluations: 687 Current VFE: -371.52535771701696 Energy of Supercell: -8391.665757956347 Unrelaxed Cell Volume: 9826.982441506787 Current Relaxed Cell Volume: 9583.705440495283 Current Relaxation Volume: 243.27700101150367 Current Cell: [[ 2.67598436e+01 0.00000000e+00 0.00000000e+00] [-1.23868901e-04 1.89245232e+01 0.00000000e+00] [ 5.75769876e-06 -6.85383433e-05 1.89245229e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:07:05 -8750.958367* 0.7924 FIRE: 1 17:07:05 -8750.984929* 0.3191 FIRE: 2 17:07:05 -8750.999171* 0.3117 FIRE: 3 17:07:05 -8751.002236* 0.2328 FIRE: 4 17:07:05 -8751.005663* 0.1524 FIRE: 5 17:07:05 -8751.007351* 0.1449 FIRE: 6 17:07:05 -8751.008207* 0.1903 FIRE: 7 17:07:05 -8751.009764* 0.1896 FIRE: 8 17:07:05 -8751.011749* 0.1371 FIRE: 9 17:07:05 -8751.013145* 0.1056 FIRE: 10 17:07:05 -8751.013954* 0.0932 FIRE: 11 17:07:05 -8751.014555* 0.0812 FIRE: 12 17:07:05 -8751.014733* 0.0746 FIRE: 13 17:07:05 -8751.015023* 0.0621 FIRE: 14 17:07:05 -8751.015318* 0.0450 FIRE: 15 17:07:05 -8751.015526* 0.0275 FIRE: 16 17:07:05 -8751.015614* 0.0265 FIRE: 17 17:07:05 -8751.015630* 0.0383 FIRE: 18 17:07:05 -8751.015641* 0.0373 FIRE: 19 17:07:05 -8751.015662* 0.0352 FIRE: 20 17:07:05 -8751.015690* 0.0322 FIRE: 21 17:07:05 -8751.015724* 0.0284 FIRE: 22 17:07:05 -8751.015760* 0.0238 FIRE: 23 17:07:05 -8751.015796* 0.0188 FIRE: 24 17:07:05 -8751.015829* 0.0148 FIRE: 25 17:07:05 -8751.015860* 0.0128 FIRE: 26 17:07:06 -8751.015887* 0.0107 FIRE: 27 17:07:06 -8751.015912* 0.0136 FIRE: 28 17:07:06 -8751.015935* 0.0158 FIRE: 29 17:07:06 -8751.015964* 0.0166 FIRE: 30 17:07:06 -8751.016001* 0.0156 FIRE: 31 17:07:06 -8751.016046* 0.0129 FIRE: 32 17:07:06 -8751.016094* 0.0076 FIRE: 33 17:07:06 -8751.016132* 0.0068 FIRE: 34 17:07:06 -8751.016154* 0.0087 FIRE: 35 17:07:06 -8751.016168* 0.0143 FIRE: 36 17:07:06 -8751.016186* 0.0160 FIRE: 37 17:07:06 -8751.016204* 0.0130 FIRE: 38 17:07:06 -8751.016211* 0.0101 FIRE: 39 17:07:06 -8751.016213* 0.0094 FIRE: 40 17:07:06 -8751.016218* 0.0080 FIRE: 41 17:07:06 -8751.016223* 0.0075 FIRE: 42 17:07:06 -8751.016228* 0.0075 FIRE: 43 17:07:06 -8751.016231* 0.0073 FIRE: 44 17:07:06 -8751.016234* 0.0067 FIRE: 45 17:07:06 -8751.016237* 0.0057 FIRE: 46 17:07:06 -8751.016240* 0.0042 FIRE: 47 17:07:06 -8751.016244* 0.0023 FIRE: 48 17:07:06 -8751.016246* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -371.583473 Iterations: 165 Function evaluations: 371 Current VFE: -371.5834728192531 Energy of Supercell: -8391.665757956347 Unrelaxed Cell Volume: 9826.982441506787 Current Relaxed Cell Volume: 9583.66226479588 Current Relaxation Volume: 243.32017671090762 Current Cell: [[ 2.67620909e+01 0.00000000e+00 0.00000000e+00] [-1.21194299e-04 1.89236862e+01 0.00000000e+00] [ 5.90856997e-06 -6.94300640e-05 1.89236854e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:07:43 -8751.016482* 0.0031 FIRE: 1 17:07:43 -8751.016483* 0.0018 FIRE: 2 17:07:43 -8751.016483* 0.0011 FIRE: 3 17:07:43 -8751.016484* 0.0012 FIRE: 4 17:07:43 -8751.016484* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -371.583476 Iterations: 227 Function evaluations: 453 Current VFE: -371.58347589252844 Energy of Supercell: -8391.665757956347 Unrelaxed Cell Volume: 9826.982441506787 Current Relaxed Cell Volume: 9583.662156266151 Current Relaxation Volume: 243.3202852406357 Current Cell: [[ 2.67621028e+01 0.00000000e+00 0.00000000e+00] [-7.07914837e-07 1.89236814e+01 0.00000000e+00] [ 9.98201980e-06 -3.35670578e-07 1.89236816e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:08:27 -8751.016485* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -371.583476 Iterations: 169 Function evaluations: 374 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:09:04 -8751.016485* 0.0010 FIRE: 1 17:09:04 -8751.016485* 0.0004 FIRE: 2 17:09:04 -8751.016485* 0.0003 FIRE: 3 17:09:04 -8751.016485* 0.0002 FIRE: 4 17:09:04 -8751.016485* 0.0002 FIRE: 5 17:09:04 -8751.016485* 0.0002 FIRE: 6 17:09:04 -8751.016485* 0.0002 FIRE: 7 17:09:04 -8751.016485* 0.0002 FIRE: 8 17:09:04 -8751.016485* 0.0001 FIRE: 9 17:09:04 -8751.016485* 0.0001 FIRE: 10 17:09:04 -8751.016485* 0.0001 FIRE: 11 17:09:04 -8751.016485* 0.0001 FIRE: 12 17:09:04 -8751.016485* 0.0001 FIRE: 13 17:09:04 -8751.016485* 0.0001 FIRE: 14 17:09:04 -8751.016485* 0.0001 FIRE: 15 17:09:04 -8751.016485* 0.0000 FIRE: 16 17:09:05 -8751.016485* 0.0000 FIRE: 17 17:09:05 -8751.016485* 0.0000 FIRE: 18 17:09:05 -8751.016485* 0.0000 FIRE: 19 17:09:05 -8751.016485* 0.0000 FIRE: 20 17:09:05 -8751.016485* 0.0000 Optimization terminated successfully. Current function value: -371.583476 Iterations: 221 Function evaluations: 486 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -371.58347615877756 Vacancy Formation Energy (unrelaxed): 12.232748918320794 Unrelaxed Cell Volume: 9826.982441506787 Relaxed Cell Volume: 9583.662156266151 Relaxation Volume: 243.3202852406357 Relaxed Cell Vector: [26.76210210009973, -1.149556349120334e-06, 18.92368160384555, 9.978785817113793e-08, -3.5582788593680985e-07, 18.923681375748473] Unrelaxed Cell Vector: [21.41937166452408, 0.0, 21.41937166452408, 0.0, 0.0, 21.41937166452408] Relaxed Cell: [[ 2.67621021e+01 0.00000000e+00 0.00000000e+00] [-1.14955635e-06 1.89236816e+01 0.00000000e+00] [ 9.97878582e-08 -3.55827886e-07 1.89236814e+01]] Unrelaxed Cell: [[21.41937166 0. 0. ] [ 0. 21.41937166 0. ] [ 0. 0. 21.41937166]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [12.232748918295783, 12.232748918298967, 12.232748918320794] Formation Energy By Size: [-127.036062030219, -229.1182323128587, -371.58347615877756] Relaxation Volume By Size: [89.00616361575112, 153.42278937586616, 243.3202852406357] [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: [12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -9.44374381e-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: [-127.03606203 -229.11823231] Fitting Results: (array([ -369.34099369, 30288.11645749]), 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: [ 89.00616362 153.42278938] Fitting Results: (array([ 241.90716542, -19112.62522553]), 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: [12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -1.27338332e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-229.11823231 -371.58347616] Fitting Results: (array([ -613.88656805, 83109.96052013]), 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: [153.42278938 243.32028524] Fitting Results: (array([ 396.21681364, -52443.50924117]), 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: [12.23274892 12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -4.36591895e-09]), array([1.15559745e-22]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-127.03606203 -229.11823231 -371.58347616] Fitting Results: (array([ -478.97018087, 45620.3958135 ]), array([2319.55064825]), 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: [ 89.00616362 153.42278938 243.32028524] Fitting Results: (array([ 311.08380602, -28787.38069799]), array([923.57125392]), 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: [12.23274892 12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -7.59669206e-08, 3.05236063e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-127.03606203 -229.11823231 -371.58347616] Fitting Results: (array([-8.70264993e+02, 3.66408120e+05, -1.36752252e+06]), 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: [ 89.00616362 153.42278938 243.32028524] Fitting Results: (array([ 5.57993058e+02, -2.31206259e+05, 8.62914486e+05]), 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: [12.23274892 12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -4.15789902e-08, 7.15551592e-07]), 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: [-127.03606203 -229.11823231 -371.58347616] Fitting Results: (array([-7.99915565e+02, 2.12342874e+05, -3.20582340e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 89.00616362 153.42278938 243.32028524] Fitting Results: (array([ 5.13602169e+02, -1.33990213e+05, 2.02289280e+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: [12.23274892 12.23274892 12.23274892] Fitting Results: (array([ 1.22327489e+01, -3.02292332e-08, 2.31879607e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-127.03606203 -229.11823231 -371.58347616] Fitting Results: (array([-7.54107654e+02, 1.61493548e+05, -1.03886998e+07]), 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: [ 89.00616362 153.42278938 243.32028524] Fitting Results: (array([ 4.84697117e+02, -1.01903999e+05, 6.55532868e+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: [[12.23274891830334, 12.232748918357919], [12.23274891832781], [12.232748918415142], [12.232748918399441], [12.232748918389223]] Formation Energy Fits By Size: [[-369.340993690111, -613.8865680541985], [-478.97018087017756], [-870.2649927907414], [-799.9155654773652], [-754.1076542721379]] Relaxation Volume Fits By Size: [[241.90716541998017, 396.2168136405587], [311.083806021448], [557.9930577427778], [513.6021690118125], [484.69711651933045]] [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" 12.232748918357919 "source-unit" "eV" "source-std-uncert-value" 2.662491231251973e-07 } "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" 3.059910237789154 "source-unit" "angstrom" } "host-b" { "source-value" 3.059910237789154 "source-unit" "angstrom" } "host-c" { "source-value" 3.059910237789154 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 12.232748918300759 "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" 3.059910237789154 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.059910237789154 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.059910237789154 "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" [ "Cr" ] } } { "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" -613.8865680541985 "source-unit" "eV" "source-std-uncert-value" 256.3784247365429 } "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" 3.059910237789154 "source-unit" "angstrom" } "host-b" { "source-value" 3.059910237789154 "source-unit" "angstrom" } "host-c" { "source-value" 3.059910237789154 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 12.232748918300759 "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" 3.059910237789154 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.059910237789154 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.059910237789154 "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" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 396.2168136405587 "source-unit" "angstrom^3" "source-std-uncert-value" 161.77624410246978 } "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" 3.059910237789154 "source-unit" "angstrom" } "host-b" { "source-value" 3.059910237789154 "source-unit" "angstrom" } "host-c" { "source-value" 3.059910237789154 "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" [ "Cr" ] } } ]