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: Li bcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.8177563846111298] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.08878192 0. 0. ] [ 0. 14.08878192 0. ] [ 0. 0. 14.08878192]] Unrelaxed Cell Vector: [14.088781923055649, 0.0, 14.088781923055649, 0.0, 0.0, 14.088781923055649] Unrelaxed Cell Energy: -2088.866331229553 Energy of Unrelaxed Cell With Vacancy: -2088.866331229553 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:56 -2072.155401* 2.2914 FIRE: 1 16:46:56 -2072.569590* 1.5181 FIRE: 2 16:46:56 -2073.054901* 0.9871 FIRE: 3 16:46:56 -2073.530011* 0.7365 FIRE: 4 16:46:57 -2073.961325* 0.5544 FIRE: 5 16:46:57 -2074.321217* 0.3960 FIRE: 6 16:46:57 -2074.585731* 0.4364 FIRE: 7 16:46:57 -2074.701799* 0.5657 FIRE: 8 16:46:57 -2074.724343* 0.5139 FIRE: 9 16:46:57 -2074.761952* 0.4171 FIRE: 10 16:46:57 -2074.803348* 0.2884 FIRE: 11 16:46:57 -2074.838623* 0.1662 FIRE: 12 16:46:57 -2074.862514* 0.1711 FIRE: 13 16:46:57 -2074.874405* 0.2215 FIRE: 14 16:46:57 -2074.876010* 0.2412 FIRE: 15 16:46:57 -2074.876600* 0.2353 FIRE: 16 16:46:57 -2074.877720* 0.2238 FIRE: 17 16:46:57 -2074.879263* 0.2071 FIRE: 18 16:46:57 -2074.881086* 0.1858 FIRE: 19 16:46:57 -2074.883028* 0.1607 FIRE: 20 16:46:57 -2074.884937* 0.1328 FIRE: 21 16:46:57 -2074.886684* 0.1034 FIRE: 22 16:46:57 -2074.888317* 0.0707 FIRE: 23 16:46:57 -2074.889689* 0.0435 FIRE: 24 16:46:57 -2074.890678* 0.0405 FIRE: 25 16:46:57 -2074.891225* 0.0411 FIRE: 26 16:46:57 -2074.891345* 0.0444 FIRE: 27 16:46:57 -2074.891383* 0.0436 FIRE: 28 16:46:57 -2074.891456* 0.0419 FIRE: 29 16:46:57 -2074.891560* 0.0395 FIRE: 30 16:46:57 -2074.891688* 0.0363 FIRE: 31 16:46:57 -2074.891834* 0.0324 FIRE: 32 16:46:57 -2074.891989* 0.0279 FIRE: 33 16:46:57 -2074.892146* 0.0229 FIRE: 34 16:46:58 -2074.892313* 0.0185 FIRE: 35 16:46:58 -2074.892480* 0.0160 FIRE: 36 16:46:58 -2074.892639* 0.0141 FIRE: 37 16:46:58 -2074.892778* 0.0127 FIRE: 38 16:46:58 -2074.892894* 0.0148 FIRE: 39 16:46:58 -2074.892991* 0.0209 FIRE: 40 16:46:58 -2074.893076* 0.0250 FIRE: 41 16:46:58 -2074.893157* 0.0257 FIRE: 42 16:46:58 -2074.893235* 0.0225 FIRE: 43 16:46:58 -2074.893305* 0.0157 FIRE: 44 16:46:58 -2074.893360* 0.0171 FIRE: 45 16:46:58 -2074.893395* 0.0164 FIRE: 46 16:46:58 -2074.893403* 0.0156 FIRE: 47 16:46:58 -2074.893417* 0.0141 FIRE: 48 16:46:58 -2074.893434* 0.0119 FIRE: 49 16:46:58 -2074.893454* 0.0102 FIRE: 50 16:46:58 -2074.893472* 0.0088 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -69.448358 Iterations: 646 Function evaluations: 1113 Current VFE: -69.44835803012347 Energy of Supercell: -2088.866331229553 Unrelaxed Cell Volume: 2796.535524210427 Current Relaxed Cell Volume: 2738.714399031667 Current Relaxation Volume: 57.82112517875976 Current Cell: [[ 1.25365055e+01 0.00000000e+00 0.00000000e+00] [-1.56803153e-03 1.74258433e+01 0.00000000e+00] [-1.65857907e-03 -7.66964288e-04 1.25365040e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:48:47 -2149.959224* 14.4509 FIRE: 1 16:48:47 -2157.107527* 6.0746 FIRE: 2 16:48:47 -2161.036762* 4.2529 FIRE: 3 16:48:47 -2163.238281* 2.9166 FIRE: 4 16:48:48 -2164.324637* 2.6532 FIRE: 5 16:48:48 -2164.531804* 2.6115 FIRE: 6 16:48:48 -2164.928437* 2.1012 FIRE: 7 16:48:48 -2165.454334* 1.4777 FIRE: 8 16:48:48 -2165.796978* 0.8644 FIRE: 9 16:48:48 -2165.847885* 0.9548 FIRE: 10 16:48:48 -2165.864808* 0.9153 FIRE: 11 16:48:48 -2165.895245* 0.8388 FIRE: 12 16:48:48 -2165.933235* 0.7300 FIRE: 13 16:48:48 -2165.971796* 0.6258 FIRE: 14 16:48:48 -2166.004758* 0.5469 FIRE: 15 16:48:48 -2166.028581* 0.4505 FIRE: 16 16:48:48 -2166.043612* 0.4537 FIRE: 17 16:48:48 -2166.054327* 0.5490 FIRE: 18 16:48:48 -2166.065012* 0.5894 FIRE: 19 16:48:49 -2166.079786* 0.5605 FIRE: 20 16:48:49 -2166.099525* 0.4550 FIRE: 21 16:48:49 -2166.119936* 0.2771 FIRE: 22 16:48:49 -2166.132836* 0.1909 FIRE: 23 16:48:49 -2166.132455* 0.2206 FIRE: 24 16:48:49 -2166.133504* 0.2082 FIRE: 25 16:48:49 -2166.135385* 0.1842 FIRE: 26 16:48:49 -2166.137715* 0.1552 FIRE: 27 16:48:49 -2166.140041* 0.1323 FIRE: 28 16:48:49 -2166.141956* 0.1063 FIRE: 29 16:48:49 -2166.143212* 0.0791 FIRE: 30 16:48:49 -2166.143825* 0.0628 FIRE: 31 16:48:49 -2166.144066* 0.0776 FIRE: 32 16:48:49 -2166.144120* 0.0760 FIRE: 33 16:48:50 -2166.144226* 0.0728 FIRE: 34 16:48:50 -2166.144375* 0.0680 FIRE: 35 16:48:50 -2166.144561* 0.0618 FIRE: 36 16:48:50 -2166.144771* 0.0544 FIRE: 37 16:48:50 -2166.144995* 0.0460 FIRE: 38 16:48:50 -2166.145220* 0.0403 FIRE: 39 16:48:50 -2166.145459* 0.0428 FIRE: 40 16:48:50 -2166.145697* 0.0454 FIRE: 41 16:48:50 -2166.145920* 0.0477 FIRE: 42 16:48:50 -2166.146116* 0.0491 FIRE: 43 16:48:50 -2166.146288* 0.0489 FIRE: 44 16:48:50 -2166.146456* 0.0465 FIRE: 45 16:48:50 -2166.146647* 0.0412 FIRE: 46 16:48:50 -2166.146880* 0.0327 FIRE: 47 16:48:50 -2166.147144* 0.0283 FIRE: 48 16:48:50 -2166.147385* 0.0324 FIRE: 49 16:48:51 -2166.147519* 0.0298 FIRE: 50 16:48:51 -2166.147511* 0.0313 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -86.759116 Iterations: 404 Function evaluations: 735 Current VFE: -86.759115997957 Energy of Supercell: -2088.866331229553 Unrelaxed Cell Volume: 2796.535524210427 Current Relaxed Cell Volume: 2727.048055766151 Current Relaxation Volume: 69.48746844427615 Current Cell: [[ 1.24476651e+01 0.00000000e+00 0.00000000e+00] [-2.53422456e-04 1.76001730e+01 0.00000000e+00] [-2.09152313e-03 -4.75310143e-04 1.24476669e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:11 -2167.269982* 0.3601 FIRE: 1 16:50:11 -2167.275060* 0.1797 FIRE: 2 16:50:11 -2167.278364* 0.1276 FIRE: 3 16:50:11 -2167.279371* 0.1294 FIRE: 4 16:50:11 -2167.279785* 0.1130 FIRE: 5 16:50:11 -2167.280394* 0.0831 FIRE: 6 16:50:11 -2167.280901* 0.0451 FIRE: 7 16:50:11 -2167.281122* 0.0255 FIRE: 8 16:50:11 -2167.281091* 0.0516 FIRE: 9 16:50:11 -2167.281110* 0.0499 FIRE: 10 16:50:11 -2167.281145* 0.0465 FIRE: 11 16:50:11 -2167.281190* 0.0417 FIRE: 12 16:50:11 -2167.281240* 0.0355 FIRE: 13 16:50:11 -2167.281286* 0.0282 FIRE: 14 16:50:11 -2167.281324* 0.0203 FIRE: 15 16:50:11 -2167.281351* 0.0121 FIRE: 16 16:50:11 -2167.281368* 0.0110 FIRE: 17 16:50:12 -2167.281377* 0.0153 FIRE: 18 16:50:12 -2167.281384* 0.0180 FIRE: 19 16:50:12 -2167.281394* 0.0189 FIRE: 20 16:50:12 -2167.281411* 0.0177 FIRE: 21 16:50:12 -2167.281434* 0.0143 FIRE: 22 16:50:12 -2167.281457* 0.0090 FIRE: 23 16:50:12 -2167.281466* 0.0051 FIRE: 24 16:50:12 -2167.281467* 0.0048 FIRE: 25 16:50:12 -2167.281469* 0.0043 FIRE: 26 16:50:12 -2167.281471* 0.0036 FIRE: 27 16:50:12 -2167.281473* 0.0027 FIRE: 28 16:50:12 -2167.281475* 0.0026 FIRE: 29 16:50:13 -2167.281476* 0.0029 FIRE: 30 16:50:13 -2167.281476* 0.0030 FIRE: 31 16:50:13 -2167.281476* 0.0030 FIRE: 32 16:50:13 -2167.281477* 0.0029 FIRE: 33 16:50:13 -2167.281477* 0.0028 FIRE: 34 16:50:13 -2167.281477* 0.0027 FIRE: 35 16:50:13 -2167.281477* 0.0026 FIRE: 36 16:50:13 -2167.281477* 0.0024 FIRE: 37 16:50:13 -2167.281477* 0.0022 FIRE: 38 16:50:13 -2167.281477* 0.0020 FIRE: 39 16:50:13 -2167.281477* 0.0017 FIRE: 40 16:50:13 -2167.281477* 0.0014 FIRE: 41 16:50:13 -2167.281477* 0.0010 FIRE: 42 16:50:13 -2167.281477* 0.0007 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -86.770818 Iterations: 667 Function evaluations: 1105 Current VFE: -86.77081776065415 Energy of Supercell: -2088.866331229553 Unrelaxed Cell Volume: 2796.535524210427 Current Relaxed Cell Volume: 2727.032460637934 Current Relaxation Volume: 69.50306357249292 Current Cell: [[ 1.24468748e+01 0.00000000e+00 0.00000000e+00] [-6.56826990e-07 1.76023098e+01 0.00000000e+00] [-2.53468416e-05 -2.12669889e-06 1.24468749e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:53 -2167.281684* 0.0046 FIRE: 1 16:51:53 -2167.281685* 0.0023 FIRE: 2 16:51:53 -2167.281685* 0.0018 FIRE: 3 16:51:53 -2167.281685* 0.0014 FIRE: 4 16:51:53 -2167.281685* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -86.770819 Iterations: 189 Function evaluations: 392 Current VFE: -86.77081915549661 Energy of Supercell: -2088.866331229553 Unrelaxed Cell Volume: 2796.535524210427 Current Relaxed Cell Volume: 2727.0325093588062 Current Relaxation Volume: 69.50301485162072 Current Cell: [[ 1.24468708e+01 0.00000000e+00 0.00000000e+00] [-8.00566802e-07 1.76023223e+01 0.00000000e+00] [-8.51126857e-06 -2.46607958e-06 1.24468703e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:26 -2167.281685* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -86.770819 Iterations: 139 Function evaluations: 313 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:50 -2167.281685* 0.0007 FIRE: 1 16:52:50 -2167.281685* 0.0005 FIRE: 2 16:52:50 -2167.281685* 0.0006 FIRE: 3 16:52:50 -2167.281685* 0.0004 FIRE: 4 16:52:50 -2167.281685* 0.0002 FIRE: 5 16:52:50 -2167.281685* 0.0002 FIRE: 6 16:52:50 -2167.281685* 0.0001 FIRE: 7 16:52:50 -2167.281685* 0.0001 FIRE: 8 16:52:50 -2167.281685* 0.0001 FIRE: 9 16:52:51 -2167.281685* 0.0001 FIRE: 10 16:52:51 -2167.281685* 0.0001 FIRE: 11 16:52:51 -2167.281685* 0.0001 FIRE: 12 16:52:51 -2167.281685* 0.0001 FIRE: 13 16:52:51 -2167.281685* 0.0001 FIRE: 14 16:52:51 -2167.281685* 0.0001 FIRE: 15 16:52:51 -2167.281685* 0.0002 FIRE: 16 16:52:51 -2167.281685* 0.0001 FIRE: 17 16:52:51 -2167.281685* 0.0000 FIRE: 18 16:52:51 -2167.281685* 0.0000 FIRE: 19 16:52:51 -2167.281685* 0.0000 FIRE: 20 16:52:51 -2167.281685* 0.0000 Optimization terminated successfully. Current function value: -86.770819 Iterations: 242 Function evaluations: 504 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -86.77081939729032 Vacancy Formation Energy (unrelaxed): 8.355465324913894 Unrelaxed Cell Volume: 2796.535524210427 Relaxed Cell Volume: 2727.0325093588062 Relaxation Volume: 69.50301485162072 Relaxed Cell Vector: [12.446869608537753, -1.1450404707939368e-06, 17.60232424794526, -6.871589655749866e-07, -3.1485096915210533e-06, 12.446869450577701] Unrelaxed Cell Vector: [14.088781923055649, 0.0, 14.088781923055649, 0.0, 0.0, 14.088781923055649] Relaxed Cell: [[ 1.24468696e+01 0.00000000e+00 0.00000000e+00] [-1.14504047e-06 1.76023242e+01 0.00000000e+00] [-6.87158966e-07 -3.14850969e-06 1.24468695e+01]] Unrelaxed Cell: [[14.08878192 0. 0. ] [ 0. 14.08878192 0. ] [ 0. 0. 14.08878192]] Supercell Size: 6 Unrelaxed Cell: [[16.90653831 0. 0. ] [ 0. 16.90653831 0. ] [ 0. 0. 16.90653831]] Unrelaxed Cell Vector: [16.90653830766678, 0.0, 16.90653830766678, 0.0, 0.0, 16.90653830766678] Unrelaxed Cell Energy: -3609.561020364597 Energy of Unrelaxed Cell With Vacancy: -3609.561020364597 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:53:37 -3592.850090* 2.2914 FIRE: 1 16:53:37 -3593.264286* 1.5181 FIRE: 2 16:53:37 -3593.749583* 0.9872 FIRE: 3 16:53:37 -3594.224584* 0.7368 FIRE: 4 16:53:37 -3594.655699* 0.5571 FIRE: 5 16:53:37 -3595.016309* 0.3891 FIRE: 6 16:53:37 -3595.317837* 0.4372 FIRE: 7 16:53:38 -3595.617494* 0.5876 FIRE: 8 16:53:38 -3595.924181* 0.4257 FIRE: 9 16:53:38 -3596.126839* 0.3308 FIRE: 10 16:53:38 -3596.160597* 0.2570 FIRE: 11 16:53:38 -3596.189111* 0.2369 FIRE: 12 16:53:38 -3596.232526* 0.1981 FIRE: 13 16:53:38 -3596.275017* 0.1777 FIRE: 14 16:53:38 -3596.308578* 0.1618 FIRE: 15 16:53:38 -3596.332176* 0.1971 FIRE: 16 16:53:38 -3596.346907* 0.1676 FIRE: 17 16:53:38 -3596.355338* 0.1281 FIRE: 18 16:53:38 -3596.361489* 0.1692 FIRE: 19 16:53:38 -3596.363018* 0.1568 FIRE: 20 16:53:38 -3596.365753* 0.1331 FIRE: 21 16:53:38 -3596.369142* 0.1002 FIRE: 22 16:53:38 -3596.372562* 0.0613 FIRE: 23 16:53:39 -3596.375487* 0.0613 FIRE: 24 16:53:39 -3596.377619* 0.0583 FIRE: 25 16:53:39 -3596.378915* 0.0471 FIRE: 26 16:53:39 -3596.379524* 0.0602 FIRE: 27 16:53:39 -3596.379424* 0.0599 FIRE: 28 16:53:39 -3596.379477* 0.0584 FIRE: 29 16:53:39 -3596.379580* 0.0554 FIRE: 30 16:53:39 -3596.379723* 0.0510 FIRE: 31 16:53:39 -3596.379895* 0.0453 FIRE: 32 16:53:39 -3596.380084* 0.0387 FIRE: 33 16:53:39 -3596.380275* 0.0313 FIRE: 34 16:53:39 -3596.380459* 0.0263 FIRE: 35 16:53:39 -3596.380641* 0.0204 FIRE: 36 16:53:39 -3596.380809* 0.0188 FIRE: 37 16:53:39 -3596.380953* 0.0180 FIRE: 38 16:53:39 -3596.381068* 0.0151 FIRE: 39 16:53:39 -3596.381154* 0.0150 FIRE: 40 16:53:39 -3596.381215* 0.0155 FIRE: 41 16:53:39 -3596.381251* 0.0120 FIRE: 42 16:53:39 -3596.381270* 0.0145 FIRE: 43 16:53:39 -3596.381278* 0.0142 FIRE: 44 16:53:39 -3596.381293* 0.0136 FIRE: 45 16:53:40 -3596.381315* 0.0127 FIRE: 46 16:53:40 -3596.381342* 0.0115 FIRE: 47 16:53:40 -3596.381373* 0.0102 FIRE: 48 16:53:40 -3596.381405* 0.0086 FIRE: 49 16:53:40 -3596.381437* 0.0073 FIRE: 50 16:53:40 -3596.381470* 0.0069 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -122.01377491979974 Energy of Supercell: -3609.561020364597 Unrelaxed Cell Volume: 4832.413385835618 Current Relaxed Cell Volume: 4737.359893172155 Current Relaxation Volume: 95.05349266346275 Current Cell: [[ 2.08959048e+01 0.00000000e+00 0.00000000e+00] [-8.41052820e-04 1.50569701e+01 0.00000000e+00] [-7.00774060e-04 -1.06699460e-03 1.50569708e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:21 -3723.219330* 18.5470 FIRE: 1 16:56:21 -3733.767371* 8.5296 FIRE: 2 16:56:21 -3740.650172* 5.2701 FIRE: 3 16:56:21 -3745.514919* 4.6844 FIRE: 4 16:56:21 -3749.023168* 3.8080 FIRE: 5 16:56:21 -3751.398395* 2.5751 FIRE: 6 16:56:22 -3752.722780* 2.0943 FIRE: 7 16:56:22 -3753.070428* 3.3736 FIRE: 8 16:56:22 -3753.538831* 2.6518 FIRE: 9 16:56:22 -3754.194871* 1.4597 FIRE: 10 16:56:22 -3754.693207* 1.0135 FIRE: 11 16:56:22 -3754.862743* 0.8973 FIRE: 12 16:56:22 -3754.877024* 0.8584 FIRE: 13 16:56:22 -3754.903118* 0.7845 FIRE: 14 16:56:22 -3754.936746* 0.6829 FIRE: 15 16:56:22 -3754.972965* 0.5644 FIRE: 16 16:56:22 -3755.007550* 0.5696 FIRE: 17 16:56:22 -3755.038189* 0.5550 FIRE: 18 16:56:22 -3755.064980* 0.5110 FIRE: 19 16:56:22 -3755.092240* 0.5933 FIRE: 20 16:56:22 -3755.122037* 0.6284 FIRE: 21 16:56:22 -3755.155407* 0.5547 FIRE: 22 16:56:22 -3755.190379* 0.3686 FIRE: 23 16:56:22 -3755.222121* 0.2471 FIRE: 24 16:56:23 -3755.246213* 0.2344 FIRE: 25 16:56:23 -3755.260514* 0.3014 FIRE: 26 16:56:23 -3755.261925* 0.2577 FIRE: 27 16:56:23 -3755.262836* 0.2437 FIRE: 28 16:56:23 -3755.264484* 0.2164 FIRE: 29 16:56:23 -3755.266564* 0.1776 FIRE: 30 16:56:23 -3755.268715* 0.1327 FIRE: 31 16:56:23 -3755.270611* 0.1132 FIRE: 32 16:56:23 -3755.272052* 0.0912 FIRE: 33 16:56:23 -3755.273032* 0.0679 FIRE: 34 16:56:23 -3755.273774* 0.0805 FIRE: 35 16:56:23 -3755.274474* 0.0976 FIRE: 36 16:56:23 -3755.275321* 0.1058 FIRE: 37 16:56:23 -3755.276322* 0.0907 FIRE: 38 16:56:23 -3755.277205* 0.0531 FIRE: 39 16:56:23 -3755.277558* 0.0350 FIRE: 40 16:56:23 -3755.277604* 0.0337 FIRE: 41 16:56:24 -3755.277689* 0.0310 FIRE: 42 16:56:24 -3755.277805* 0.0273 FIRE: 43 16:56:24 -3755.277938* 0.0228 FIRE: 44 16:56:24 -3755.278075* 0.0177 FIRE: 45 16:56:24 -3755.278206* 0.0147 FIRE: 46 16:56:24 -3755.278324* 0.0160 FIRE: 47 16:56:24 -3755.278436* 0.0167 FIRE: 48 16:56:24 -3755.278538* 0.0157 FIRE: 49 16:56:24 -3755.278625* 0.0121 FIRE: 50 16:56:24 -3755.278687* 0.0087 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -156.482224 Iterations: 457 Function evaluations: 795 Current VFE: -156.48222422509343 Energy of Supercell: -3609.561020364597 Unrelaxed Cell Volume: 4832.413385835618 Current Relaxed Cell Volume: 4712.625357081247 Current Relaxation Volume: 119.78802875437123 Current Cell: [[ 2.11216296e+01 0.00000000e+00 0.00000000e+00] [-7.57772028e-04 1.49371496e+01 0.00000000e+00] [-8.69254601e-04 -3.18113148e-04 1.49371508e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:58:00 -3757.687779* 0.3867 FIRE: 1 16:58:00 -3757.694111* 0.1977 FIRE: 2 16:58:00 -3757.698190* 0.1387 FIRE: 3 16:58:00 -3757.699349* 0.1495 FIRE: 4 16:58:00 -3757.699867* 0.1316 FIRE: 5 16:58:00 -3757.700648* 0.0989 FIRE: 6 16:58:00 -3757.701336* 0.0567 FIRE: 7 16:58:00 -3757.701689* 0.0308 FIRE: 8 16:58:00 -3757.701734* 0.0554 FIRE: 9 16:58:00 -3757.701759* 0.0535 FIRE: 10 16:58:00 -3757.701806* 0.0499 FIRE: 11 16:58:00 -3757.701867* 0.0447 FIRE: 12 16:58:01 -3757.701936* 0.0381 FIRE: 13 16:58:01 -3757.702004* 0.0305 FIRE: 14 16:58:01 -3757.702064* 0.0222 FIRE: 15 16:58:01 -3757.702114* 0.0139 FIRE: 16 16:58:01 -3757.702156* 0.0138 FIRE: 17 16:58:01 -3757.702192* 0.0184 FIRE: 18 16:58:01 -3757.702229* 0.0215 FIRE: 19 16:58:01 -3757.702273* 0.0226 FIRE: 20 16:58:01 -3757.702328* 0.0213 FIRE: 21 16:58:01 -3757.702388* 0.0175 FIRE: 22 16:58:01 -3757.702440* 0.0114 FIRE: 23 16:58:01 -3757.702470* 0.0056 FIRE: 24 16:58:01 -3757.702469* 0.0075 FIRE: 25 16:58:01 -3757.702471* 0.0069 FIRE: 26 16:58:01 -3757.702476* 0.0061 FIRE: 27 16:58:01 -3757.702480* 0.0049 FIRE: 28 16:58:01 -3757.702485* 0.0039 FIRE: 29 16:58:01 -3757.702489* 0.0031 FIRE: 30 16:58:01 -3757.702491* 0.0020 FIRE: 31 16:58:01 -3757.702491* 0.0030 FIRE: 32 16:58:01 -3757.702491* 0.0030 FIRE: 33 16:58:01 -3757.702491* 0.0029 FIRE: 34 16:58:01 -3757.702491* 0.0028 FIRE: 35 16:58:01 -3757.702491* 0.0026 FIRE: 36 16:58:01 -3757.702492* 0.0025 FIRE: 37 16:58:01 -3757.702492* 0.0023 FIRE: 38 16:58:01 -3757.702492* 0.0021 FIRE: 39 16:58:01 -3757.702492* 0.0018 FIRE: 40 16:58:02 -3757.702493* 0.0015 FIRE: 41 16:58:02 -3757.702493* 0.0012 FIRE: 42 16:58:02 -3757.702493* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -156.497108 Iterations: 507 Function evaluations: 867 Current VFE: -156.4971080139744 Energy of Supercell: -3609.561020364597 Unrelaxed Cell Volume: 4832.413385835618 Current Relaxed Cell Volume: 4712.608681447719 Current Relaxation Volume: 119.80470438789871 Current Cell: [[ 2.11233539e+01 0.00000000e+00 0.00000000e+00] [-1.90891318e-06 1.49365140e+01 0.00000000e+00] [-2.44028098e-06 -1.32204086e-06 1.49365142e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:19 -3757.702663* 0.0030 FIRE: 1 16:59:19 -3757.702664* 0.0011 FIRE: 2 16:59:19 -3757.702664* 0.0011 FIRE: 3 16:59:19 -3757.702665* 0.0013 FIRE: 4 16:59:19 -3757.702665* 0.0013 FIRE: 5 16:59:19 -3757.702665* 0.0010 FIRE: 6 16:59:19 -3757.702665* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -156.497110 Iterations: 132 Function evaluations: 304 Current VFE: -156.4971099472773 Energy of Supercell: -3609.561020364597 Unrelaxed Cell Volume: 4832.413385835618 Current Relaxed Cell Volume: 4712.6087567653 Current Relaxation Volume: 119.80462907031779 Current Cell: [[ 2.11233586e+01 0.00000000e+00 0.00000000e+00] [-1.87141213e-06 1.49365125e+01 0.00000000e+00] [-2.49894264e-06 -1.33875269e-06 1.49365125e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:59:47 -3757.702665* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -156.497110 Iterations: 121 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:00:15 -3757.702665* 0.0008 FIRE: 1 17:00:15 -3757.702665* 0.0006 FIRE: 2 17:00:15 -3757.702665* 0.0001 FIRE: 3 17:00:15 -3757.702665* 0.0004 FIRE: 4 17:00:16 -3757.702665* 0.0004 FIRE: 5 17:00:16 -3757.702665* 0.0003 FIRE: 6 17:00:16 -3757.702665* 0.0002 FIRE: 7 17:00:16 -3757.702665* 0.0001 FIRE: 8 17:00:16 -3757.702665* 0.0001 FIRE: 9 17:00:16 -3757.702665* 0.0001 FIRE: 10 17:00:16 -3757.702665* 0.0001 FIRE: 11 17:00:16 -3757.702665* 0.0001 FIRE: 12 17:00:16 -3757.702665* 0.0001 FIRE: 13 17:00:16 -3757.702665* 0.0001 FIRE: 14 17:00:16 -3757.702665* 0.0001 FIRE: 15 17:00:16 -3757.702665* 0.0000 FIRE: 16 17:00:16 -3757.702665* 0.0000 FIRE: 17 17:00:16 -3757.702665* 0.0000 FIRE: 18 17:00:16 -3757.702665* 0.0000 FIRE: 19 17:00:16 -3757.702665* 0.0000 FIRE: 20 17:00:16 -3757.702665* 0.0000 Optimization terminated successfully. Current function value: -156.497110 Iterations: 174 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -156.49711010728151 Vacancy Formation Energy (unrelaxed): 8.355465324917986 Unrelaxed Cell Volume: 4832.413385835618 Relaxed Cell Volume: 4712.6087567653 Relaxation Volume: 119.80462907031779 Relaxed Cell Vector: [21.123356439034374, -1.9006190268876904e-06, 14.936513107198529, -2.5048779593760883e-06, -1.358810884472974e-06, 14.936513505903454] Unrelaxed Cell Vector: [16.90653830766678, 0.0, 16.90653830766678, 0.0, 0.0, 16.90653830766678] Relaxed Cell: [[ 2.11233564e+01 0.00000000e+00 0.00000000e+00] [-1.90061903e-06 1.49365131e+01 0.00000000e+00] [-2.50487796e-06 -1.35881088e-06 1.49365135e+01]] Unrelaxed Cell: [[16.90653831 0. 0. ] [ 0. 16.90653831 0. ] [ 0. 0. 16.90653831]] Supercell Size: 7 Unrelaxed Cell: [[19.72429469 0. 0. ] [ 0. 19.72429469 0. ] [ 0. 0. 19.72429469]] Unrelaxed Cell Vector: [19.72429469227791, 0.0, 19.72429469227791, 0.0, 0.0, 19.72429469227791] Unrelaxed Cell Energy: -5731.84921289481 Energy of Unrelaxed Cell With Vacancy: -5731.84921289481 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:00:51 -5715.138282* 2.2914 FIRE: 1 17:00:51 -5715.552478* 1.5181 FIRE: 2 17:00:51 -5716.037774* 0.9872 FIRE: 3 17:00:51 -5716.512758* 0.7368 FIRE: 4 17:00:51 -5716.943797* 0.5573 FIRE: 5 17:00:51 -5717.304259* 0.3896 FIRE: 6 17:00:51 -5717.605679* 0.4372 FIRE: 7 17:00:51 -5717.917694* 0.5882 FIRE: 8 17:00:51 -5718.321820* 0.4384 FIRE: 9 17:00:51 -5718.771897* 0.3510 FIRE: 10 17:00:52 -5719.149247* 0.4050 FIRE: 11 17:00:52 -5719.421994* 0.3379 FIRE: 12 17:00:52 -5719.639381* 0.3489 FIRE: 13 17:00:52 -5719.863866* 0.3268 FIRE: 14 17:00:52 -5720.079566* 0.1725 FIRE: 15 17:00:52 -5720.210197* 0.1341 FIRE: 16 17:00:52 -5720.208432* 0.2104 FIRE: 17 17:00:52 -5720.247061* 0.1550 FIRE: 18 17:00:52 -5720.279782* 0.1221 FIRE: 19 17:00:52 -5720.297489* 0.1983 FIRE: 20 17:00:52 -5720.302676* 0.1345 FIRE: 21 17:00:52 -5720.308880* 0.0810 FIRE: 22 17:00:52 -5720.314285* 0.0654 FIRE: 23 17:00:52 -5720.320281* 0.0552 FIRE: 24 17:00:52 -5720.326234* 0.0593 FIRE: 25 17:00:52 -5720.331133* 0.0662 FIRE: 26 17:00:52 -5720.336769* 0.0651 FIRE: 27 17:00:52 -5720.344081* 0.0550 FIRE: 28 17:00:52 -5720.350676* 0.0696 FIRE: 29 17:00:52 -5720.357727* 0.0536 FIRE: 30 17:00:52 -5720.364183* 0.0702 FIRE: 31 17:00:52 -5720.369608* 0.0381 FIRE: 32 17:00:52 -5720.371317* 0.0668 FIRE: 33 17:00:52 -5720.372182* 0.0336 FIRE: 34 17:00:52 -5720.372920* 0.0210 FIRE: 35 17:00:52 -5720.373066* 0.0575 FIRE: 36 17:00:53 -5720.373160* 0.0519 FIRE: 37 17:00:53 -5720.373319* 0.0414 FIRE: 38 17:00:53 -5720.373493* 0.0272 FIRE: 39 17:00:53 -5720.373639* 0.0125 FIRE: 40 17:00:53 -5720.373738* 0.0121 FIRE: 41 17:00:53 -5720.373810* 0.0163 FIRE: 42 17:00:53 -5720.373892* 0.0233 FIRE: 43 17:00:53 -5720.374025* 0.0246 FIRE: 44 17:00:53 -5720.374223* 0.0193 FIRE: 45 17:00:53 -5720.374455* 0.0137 FIRE: 46 17:00:53 -5720.374658* 0.0148 FIRE: 47 17:00:53 -5720.374825* 0.0185 FIRE: 48 17:00:53 -5720.375040* 0.0180 FIRE: 49 17:00:53 -5720.375347* 0.0099 FIRE: 50 17:00:53 -5720.375646* 0.0166 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -168.752533 Iterations: 657 Function evaluations: 1110 Current VFE: -168.7525334438742 Energy of Supercell: -5731.84921289481 Unrelaxed Cell Volume: 7673.693478433413 Current Relaxed Cell Volume: 7548.200942497107 Current Relaxation Volume: 125.49253593630601 Current Cell: [[ 1.76493903e+01 0.00000000e+00 0.00000000e+00] [-8.23438409e-05 1.76493901e+01 0.00000000e+00] [ 2.00845347e-04 3.47753616e-05 2.42317090e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:03:32 -5892.246281* 22.4311 FIRE: 1 17:03:32 -5908.807410* 11.7624 FIRE: 2 17:03:32 -5921.479772* 7.0888 FIRE: 3 17:03:32 -5931.713510* 6.7491 FIRE: 4 17:03:32 -5940.174581* 6.2281 FIRE: 5 17:03:32 -5947.167915* 5.5118 FIRE: 6 17:03:32 -5952.843317* 4.6146 FIRE: 7 17:03:32 -5957.298321* 3.5718 FIRE: 8 17:03:32 -5960.637078* 2.4215 FIRE: 9 17:03:32 -5962.963766* 2.2154 FIRE: 10 17:03:32 -5964.385236* 2.8873 FIRE: 11 17:03:32 -5965.006098* 2.9722 FIRE: 12 17:03:32 -5966.090843* 1.7344 FIRE: 13 17:03:32 -5967.098742* 1.0907 FIRE: 14 17:03:33 -5967.305834* 1.1370 FIRE: 15 17:03:33 -5967.367868* 1.0004 FIRE: 16 17:03:33 -5967.468508* 0.7598 FIRE: 17 17:03:33 -5967.573236* 0.4896 FIRE: 18 17:03:33 -5967.654631* 0.5861 FIRE: 19 17:03:33 -5967.706564* 0.6646 FIRE: 20 17:03:33 -5967.741943* 0.7770 FIRE: 21 17:03:33 -5967.775103* 0.7809 FIRE: 22 17:03:33 -5967.814709* 0.6144 FIRE: 23 17:03:33 -5967.856666* 0.3702 FIRE: 24 17:03:33 -5967.896565* 0.3993 FIRE: 25 17:03:33 -5967.934704* 0.4633 FIRE: 26 17:03:33 -5967.961339* 0.3245 FIRE: 27 17:03:33 -5967.952688* 0.3854 FIRE: 28 17:03:33 -5967.956848* 0.3391 FIRE: 29 17:03:33 -5967.964012* 0.2527 FIRE: 30 17:03:33 -5967.972325* 0.1822 FIRE: 31 17:03:34 -5967.979954* 0.1363 FIRE: 32 17:03:34 -5967.985789* 0.1111 FIRE: 33 17:03:34 -5967.989765* 0.1776 FIRE: 34 17:03:34 -5967.992491* 0.2057 FIRE: 35 17:03:34 -5967.994738* 0.1814 FIRE: 36 17:03:34 -5967.996560* 0.1085 FIRE: 37 17:03:34 -5967.997885* 0.1181 FIRE: 38 17:03:34 -5967.998819* 0.1041 FIRE: 39 17:03:34 -5967.999123* 0.0986 FIRE: 40 17:03:34 -5967.999676* 0.0880 FIRE: 41 17:03:34 -5968.000382* 0.0728 FIRE: 42 17:03:34 -5968.001127* 0.0543 FIRE: 43 17:03:34 -5968.001804* 0.0371 FIRE: 44 17:03:34 -5968.002341* 0.0279 FIRE: 45 17:03:34 -5968.002717* 0.0424 FIRE: 46 17:03:35 -5968.002977* 0.0484 FIRE: 47 17:03:35 -5968.003139* 0.0428 FIRE: 48 17:03:35 -5968.003229* 0.0341 FIRE: 49 17:03:35 -5968.003247* 0.0332 FIRE: 50 17:03:35 -5968.003283* 0.0314 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -253.769691 Iterations: 185 Function evaluations: 401 Current VFE: -253.76969059710336 Energy of Supercell: -5731.84921289481 Unrelaxed Cell Volume: 7673.693478433413 Current Relaxed Cell Volume: 7483.722556790291 Current Relaxation Volume: 189.97092164312198 Current Cell: [[ 1.74268528e+01 0.00000000e+00 0.00000000e+00] [-8.49480867e-05 1.74268536e+01 0.00000000e+00] [ 1.91875048e-04 3.58784324e-05 2.46422144e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:04:32 -5977.263438* 0.5808 FIRE: 1 17:04:32 -5977.278859* 0.2950 FIRE: 2 17:04:32 -5977.288545* 0.1952 FIRE: 3 17:04:32 -5977.291518* 0.2179 FIRE: 4 17:04:32 -5977.292868* 0.1932 FIRE: 5 17:04:32 -5977.294862* 0.1477 FIRE: 6 17:04:32 -5977.296552* 0.0882 FIRE: 7 17:04:32 -5977.297362* 0.0468 FIRE: 8 17:04:32 -5977.297462* 0.0843 FIRE: 9 17:04:32 -5977.297540* 0.0816 FIRE: 10 17:04:32 -5977.297686* 0.0762 FIRE: 11 17:04:32 -5977.297877* 0.0685 FIRE: 12 17:04:32 -5977.298091* 0.0587 FIRE: 13 17:04:32 -5977.298300* 0.0473 FIRE: 14 17:04:32 -5977.298486* 0.0349 FIRE: 15 17:04:32 -5977.298638* 0.0223 FIRE: 16 17:04:32 -5977.298772* 0.0213 FIRE: 17 17:04:32 -5977.298896* 0.0282 FIRE: 18 17:04:32 -5977.299032* 0.0331 FIRE: 19 17:04:33 -5977.299204* 0.0354 FIRE: 20 17:04:33 -5977.299425* 0.0343 FIRE: 21 17:04:33 -5977.299677* 0.0293 FIRE: 22 17:04:33 -5977.299913* 0.0204 FIRE: 23 17:04:33 -5977.300076* 0.0098 FIRE: 24 17:04:33 -5977.300151* 0.0156 FIRE: 25 17:04:33 -5977.300172* 0.0180 FIRE: 26 17:04:33 -5977.300183* 0.0171 FIRE: 27 17:04:33 -5977.300202* 0.0155 FIRE: 28 17:04:33 -5977.300224* 0.0131 FIRE: 29 17:04:33 -5977.300243* 0.0100 FIRE: 30 17:04:33 -5977.300257* 0.0064 FIRE: 31 17:04:33 -5977.300262* 0.0027 FIRE: 32 17:04:33 -5977.300261* 0.0055 FIRE: 33 17:04:33 -5977.300261* 0.0054 FIRE: 34 17:04:33 -5977.300262* 0.0053 FIRE: 35 17:04:33 -5977.300263* 0.0051 FIRE: 36 17:04:33 -5977.300264* 0.0049 FIRE: 37 17:04:33 -5977.300265* 0.0046 FIRE: 38 17:04:33 -5977.300267* 0.0043 FIRE: 39 17:04:33 -5977.300268* 0.0039 FIRE: 40 17:04:34 -5977.300270* 0.0034 FIRE: 41 17:04:34 -5977.300271* 0.0029 FIRE: 42 17:04:34 -5977.300273* 0.0023 FIRE: 43 17:04:34 -5977.300274* 0.0016 FIRE: 44 17:04:34 -5977.300275* 0.0015 FIRE: 45 17:04:34 -5977.300276* 0.0018 FIRE: 46 17:04:34 -5977.300278* 0.0021 FIRE: 47 17:04:34 -5977.300279* 0.0022 FIRE: 48 17:04:34 -5977.300281* 0.0021 FIRE: 49 17:04:34 -5977.300283* 0.0016 FIRE: 50 17:04:34 -5977.300284* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -253.806687 Iterations: 289 Function evaluations: 557 Current VFE: -253.80668669479655 Energy of Supercell: -5731.84921289481 Unrelaxed Cell Volume: 7673.693478433413 Current Relaxed Cell Volume: 7483.689602715235 Current Relaxation Volume: 190.00387571817737 Current Cell: [[ 1.74261107e+01 0.00000000e+00 0.00000000e+00] [-1.37438568e-04 1.74261104e+01 0.00000000e+00] [ 3.66914398e-05 4.09922490e-05 2.46442063e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:05:54 -5977.300434* 0.0030 FIRE: 1 17:05:54 -5977.300435* 0.0015 FIRE: 2 17:05:54 -5977.300435* 0.0014 FIRE: 3 17:05:54 -5977.300435* 0.0011 FIRE: 4 17:05:54 -5977.300435* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -253.806688 Iterations: 306 Function evaluations: 553 Current VFE: -253.8066884198588 Energy of Supercell: -5731.84921289481 Unrelaxed Cell Volume: 7673.693478433413 Current Relaxed Cell Volume: 7483.689940189658 Current Relaxation Volume: 190.00353824375452 Current Cell: [[ 1.74261087e+01 0.00000000e+00 0.00000000e+00] [-1.17916539e-06 1.74261084e+01 0.00000000e+00] [-1.05804383e-07 1.32188761e-07 2.46442131e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:07:09 -5977.300436* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -253.806688 Iterations: 120 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:07:46 -5977.300436* 0.0006 FIRE: 1 17:07:46 -5977.300436* 0.0004 FIRE: 2 17:07:46 -5977.300436* 0.0004 FIRE: 3 17:07:46 -5977.300436* 0.0003 FIRE: 4 17:07:46 -5977.300436* 0.0002 FIRE: 5 17:07:46 -5977.300437* 0.0002 FIRE: 6 17:07:46 -5977.300437* 0.0002 FIRE: 7 17:07:46 -5977.300437* 0.0002 FIRE: 8 17:07:46 -5977.300437* 0.0002 FIRE: 9 17:07:46 -5977.300437* 0.0002 FIRE: 10 17:07:46 -5977.300437* 0.0001 FIRE: 11 17:07:46 -5977.300437* 0.0001 FIRE: 12 17:07:46 -5977.300437* 0.0001 FIRE: 13 17:07:47 -5977.300437* 0.0001 FIRE: 14 17:07:47 -5977.300437* 0.0001 FIRE: 15 17:07:47 -5977.300437* 0.0001 FIRE: 16 17:07:47 -5977.300437* 0.0001 FIRE: 17 17:07:47 -5977.300437* 0.0001 FIRE: 18 17:07:47 -5977.300437* 0.0001 FIRE: 19 17:07:47 -5977.300437* 0.0001 FIRE: 20 17:07:47 -5977.300437* 0.0000 Optimization terminated successfully. Current function value: -253.806689 Iterations: 193 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -253.80668905951825 Vacancy Formation Energy (unrelaxed): 8.355465324929355 Unrelaxed Cell Volume: 7673.693478433413 Relaxed Cell Volume: 7483.689940189658 Relaxation Volume: 190.00353824375452 Relaxed Cell Vector: [17.426107902824796, -1.2012409762394266e-06, 17.42610782039825, -1.0846542203370342e-07, 1.3441293003313067e-07, 24.644214592845813] Unrelaxed Cell Vector: [19.72429469227791, 0.0, 19.72429469227791, 0.0, 0.0, 19.72429469227791] Relaxed Cell: [[ 1.74261079e+01 0.00000000e+00 0.00000000e+00] [-1.20124098e-06 1.74261078e+01 0.00000000e+00] [-1.08465422e-07 1.34412930e-07 2.46442146e+01]] Unrelaxed Cell: [[19.72429469 0. 0. ] [ 0. 19.72429469 0. ] [ 0. 0. 19.72429469]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [8.355465324913894, 8.355465324917986, 8.355465324929355] Formation Energy By Size: [-86.77081939729032, -156.49711010728151, -253.80668905951825] Relaxation Volume By Size: [69.50301485162072, 119.80462907031779, 190.00353824375452] [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: [8.35546532 8.35546532] Fitting Results: (array([ 8.35546532e+00, -1.21419564e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ -86.7708194 -156.49711011] Fitting Results: (array([ -252.27498196, 20688.02032055]), 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: [ 69.50301485 119.80462907] Fitting Results: (array([ 188.900253 , -14924.65476818]), 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: [8.35546532 8.35546532] Fitting Results: (array([ 8.35546532e+00, -6.63290702e-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: [-156.49711011 -253.80668906] Fitting Results: (array([ -419.30959499, 56767.49673554]), 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: [119.80462907 190.00353824] Fitting Results: (array([ 309.39695857, -40951.94317198]), 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: [8.35546532 8.35546532 8.35546532] Fitting Results: (array([ 8.35546532e+00, -2.78709586e-09]), array([2.43998957e-23]), 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: [ -86.7708194 -156.49711011 -253.80668906] Fitting Results: (array([ -327.15619339, 31160.59319697]), array([1082.17424858]), 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: [ 69.50301485 119.80462907 190.00353824] Fitting Results: (array([ 242.91863351, -22479.43941776]), array([563.16361917]), 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: [8.35546532 8.35546532 8.35546532] Fitting Results: (array([ 8.35546532e+00, -3.56881487e-08, 1.40257644e-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: [ -86.7708194 -156.49711011 -253.80668906] Fitting Results: (array([-5.94426528e+02, 2.50271708e+05, -9.34073721e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ 69.50301485 119.80462907 190.00353824] Fitting Results: (array([ 4.35724150e+02, -1.80543490e+05, 6.73829239e+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: [8.35546532 8.35546532 8.35546532] Fitting Results: (array([ 8.35546532e+00, -1.98867061e-08, 3.28799879e-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: [ -86.7708194 -156.49711011 -253.80668906] Fitting Results: (array([-5.46374997e+02, 1.45038854e+05, -2.18970829e+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: [ 69.50301485 119.80462907 190.00353824] Fitting Results: (array([ 4.01060369e+02, -1.04629809e+05, 1.57962850e+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: [8.35546532 8.35546532 8.35546532] Fitting Results: (array([ 8.35546532e+00, -1.46714306e-08, 1.06549951e-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: [ -86.7708194 -156.49711011 -253.80668906] Fitting Results: (array([-5.15086323e+02, 1.10306687e+05, -7.09590620e+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: [ 69.50301485 119.80462907 190.00353824] Fitting Results: (array([ 3.78489106e+02, -7.95744537e+04, 5.11889904e+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: [[8.355465324923609, 8.355465324948694], [8.355465324934856], [8.355465324974984], [8.35546532496777], [8.355465324963076]] Formation Energy Fits By Size: [[-252.27498196166493, -419.30959499403116], [-327.15619338940445], [-594.4265280118339], [-546.3749965175722], [-515.086322650204]] Relaxation Volume Fits By Size: [[188.90025299709944, 309.3969585702297], [242.91863351455103], [435.7241498968981], [401.0603689134911], [378.4891062612442]] [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" 8.355465324948694 "source-unit" "eV" "source-std-uncert-value" 6.396594477282863e-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" 2.8177563846111298 "source-unit" "angstrom" } "host-b" { "source-value" 2.8177563846111298 "source-unit" "angstrom" } "host-c" { "source-value" 2.8177563846111298 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.355465324916725 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8177563846111298 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8177563846111298 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8177563846111298 "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" [ "Li" ] } } { "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" -419.30959499403116 "source-unit" "eV" "source-std-uncert-value" 175.1169330178027 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8177563846111298 "source-unit" "angstrom" } "host-b" { "source-value" 2.8177563846111298 "source-unit" "angstrom" } "host-c" { "source-value" 2.8177563846111298 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.355465324916725 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8177563846111298 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8177563846111298 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8177563846111298 "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" [ "Li" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 309.3969585702297 "source-unit" "angstrom^3" "source-std-uncert-value" 126.32719132674886 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8177563846111298 "source-unit" "angstrom" } "host-b" { "source-value" 2.8177563846111298 "source-unit" "angstrom" } "host-c" { "source-value" 2.8177563846111298 "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" [ "Li" ] } } ]