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: Hf hcp LennardJones612_UniversalShifted__MO_959249795837_002 [3.38728886282, 5.82604327172] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.93644431 0. 0. ] [-8.46822216 14.66739103 0. ] [ 0. 0. 29.13021636]] Unrelaxed Cell Vector: [16.9364443141, -8.46822215705, 14.667391025791112, 0.0, 0.0, 29.1302163586] Unrelaxed Cell Energy: -6890.10219515 Energy of Unrelaxed Cell With Vacancy: -6890.10219515 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:40:05 -6834.981378 3.1447 FIRE: 1 01:40:05 -6835.270342 1.1488 FIRE: 2 01:40:05 -6835.310736 0.7042 FIRE: 3 01:40:05 -6835.339834 0.3944 FIRE: 4 01:40:05 -6835.339738 0.6686 FIRE: 5 01:40:05 -6835.344288 0.6024 FIRE: 6 01:40:05 -6835.351536 0.4778 FIRE: 7 01:40:05 -6835.358642 0.3093 FIRE: 8 01:40:05 -6835.363167 0.2171 FIRE: 9 01:40:05 -6835.364518 0.2070 FIRE: 10 01:40:05 -6835.364692 0.2011 FIRE: 11 01:40:05 -6835.365028 0.1973 FIRE: 12 01:40:05 -6835.365505 0.1931 FIRE: 13 01:40:05 -6835.366091 0.1877 FIRE: 14 01:40:05 -6835.366753 0.1811 FIRE: 15 01:40:05 -6835.367457 0.1775 FIRE: 16 01:40:05 -6835.368178 0.1751 FIRE: 17 01:40:05 -6835.368973 0.1718 FIRE: 18 01:40:05 -6835.369839 0.1672 FIRE: 19 01:40:05 -6835.370792 0.1609 FIRE: 20 01:40:05 -6835.371870 0.1523 FIRE: 21 01:40:05 -6835.373126 0.1411 FIRE: 22 01:40:05 -6835.374592 0.1267 FIRE: 23 01:40:05 -6835.376226 0.1087 FIRE: 24 01:40:05 -6835.377877 0.0869 FIRE: 25 01:40:05 -6835.379339 0.0616 FIRE: 26 01:40:05 -6835.380519 0.0532 FIRE: 27 01:40:05 -6835.381461 0.0552 FIRE: 28 01:40:05 -6835.382052 0.0407 FIRE: 29 01:40:05 -6835.382019 0.0490 FIRE: 30 01:40:05 -6835.382044 0.0441 FIRE: 31 01:40:05 -6835.382090 0.0404 FIRE: 32 01:40:05 -6835.382145 0.0379 FIRE: 33 01:40:05 -6835.382199 0.0347 FIRE: 34 01:40:05 -6835.382247 0.0310 FIRE: 35 01:40:05 -6835.382288 0.0284 FIRE: 36 01:40:05 -6835.382328 0.0260 FIRE: 37 01:40:05 -6835.382375 0.0283 FIRE: 38 01:40:05 -6835.382430 0.0239 FIRE: 39 01:40:05 -6835.382482 0.0129 FIRE: 40 01:40:05 -6835.382514 0.0071 FIRE: 41 01:40:05 -6835.382520 0.0185 FIRE: 42 01:40:06 -6835.382522 0.0173 FIRE: 43 01:40:06 -6835.382525 0.0150 FIRE: 44 01:40:06 -6835.382529 0.0118 FIRE: 45 01:40:06 -6835.382534 0.0079 FIRE: 46 01:40:06 -6835.382537 0.0074 FIRE: 47 01:40:06 -6835.382540 0.0068 FIRE: 48 01:40:06 -6835.382542 0.0061 FIRE: 49 01:40:06 -6835.382543 0.0076 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -78.027393 Iterations: 230 Function evaluations: 465 Current VFE: -78.0273932484 Energy of Supercell: -6890.10219515 Unrelaxed Cell Volume: 7236.33758396 Current Relaxed Cell Volume: 6972.212113 Current Relaxation Volume: 264.125470958 Current Cell: [[ 1.70185605e+01 0.00000000e+00 0.00000000e+00] [-8.50928047e+00 1.47385054e+01 0.00000000e+00] [ 1.08005840e-04 6.93995081e-05 2.77967694e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:40:14 -6940.569180 2.7296 FIRE: 1 01:40:14 -6940.808811 0.8872 FIRE: 2 01:40:14 -6940.842273 0.5917 FIRE: 3 01:40:14 -6940.870029 0.4976 FIRE: 4 01:40:14 -6940.882238 0.7526 FIRE: 5 01:40:14 -6940.899615 0.6206 FIRE: 6 01:40:14 -6940.915515 0.1688 FIRE: 7 01:40:14 -6940.913117 0.4386 FIRE: 8 01:40:14 -6940.914865 0.3918 FIRE: 9 01:40:14 -6940.917607 0.3077 FIRE: 10 01:40:14 -6940.920226 0.2092 FIRE: 11 01:40:14 -6940.921859 0.1474 FIRE: 12 01:40:14 -6940.922442 0.1677 FIRE: 13 01:40:14 -6940.922528 0.1634 FIRE: 14 01:40:14 -6940.922689 0.1549 FIRE: 15 01:40:14 -6940.922910 0.1428 FIRE: 16 01:40:14 -6940.923168 0.1279 FIRE: 17 01:40:14 -6940.923438 0.1115 FIRE: 18 01:40:14 -6940.923698 0.0952 FIRE: 19 01:40:14 -6940.923929 0.0813 FIRE: 20 01:40:14 -6940.924138 0.0716 FIRE: 21 01:40:14 -6940.924315 0.0691 FIRE: 22 01:40:14 -6940.924462 0.0718 FIRE: 23 01:40:14 -6940.924598 0.0737 FIRE: 24 01:40:14 -6940.924742 0.0686 FIRE: 25 01:40:14 -6940.924891 0.0529 FIRE: 26 01:40:14 -6940.924995 0.0263 FIRE: 27 01:40:14 -6940.924978 0.0222 FIRE: 28 01:40:14 -6940.924981 0.0220 FIRE: 29 01:40:14 -6940.924986 0.0215 FIRE: 30 01:40:14 -6940.924993 0.0208 FIRE: 31 01:40:14 -6940.925002 0.0199 FIRE: 32 01:40:14 -6940.925012 0.0188 FIRE: 33 01:40:14 -6940.925022 0.0176 FIRE: 34 01:40:14 -6940.925032 0.0162 FIRE: 35 01:40:14 -6940.925043 0.0145 FIRE: 36 01:40:14 -6940.925055 0.0125 FIRE: 37 01:40:14 -6940.925065 0.0099 FIRE: 38 01:40:14 -6940.925074 0.0068 FIRE: 39 01:40:14 -6940.925081 0.0039 FIRE: 40 01:40:14 -6940.925083 0.0022 FIRE: 41 01:40:14 -6940.925083 0.0022 FIRE: 42 01:40:14 -6940.925083 0.0022 FIRE: 43 01:40:14 -6940.925083 0.0021 FIRE: 44 01:40:14 -6940.925083 0.0021 FIRE: 45 01:40:14 -6940.925084 0.0020 FIRE: 46 01:40:14 -6940.925084 0.0020 FIRE: 47 01:40:14 -6940.925084 0.0019 FIRE: 48 01:40:14 -6940.925084 0.0018 FIRE: 49 01:40:15 -6940.925085 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -78.384577 Iterations: 174 Function evaluations: 389 Current VFE: -78.3845768666 Energy of Supercell: -6890.10219515 Unrelaxed Cell Volume: 7236.33758396 Current Relaxed Cell Volume: 6971.5459687 Current Relaxation Volume: 264.791615261 Current Cell: [[ 1.70190639e+01 0.00000000e+00 0.00000000e+00] [-8.50953166e+00 1.47389414e+01 0.00000000e+00] [ 1.08166220e-04 7.10348761e-05 2.77924692e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:40:21 -6940.926363 0.0085 FIRE: 1 01:40:21 -6940.926366 0.0065 FIRE: 2 01:40:21 -6940.926366 0.0032 FIRE: 3 01:40:21 -6940.926367 0.0023 FIRE: 4 01:40:21 -6940.926367 0.0020 FIRE: 5 01:40:21 -6940.926367 0.0017 FIRE: 6 01:40:21 -6940.926367 0.0011 FIRE: 7 01:40:21 -6940.926367 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: -78.384581 Iterations: 306 Function evaluations: 561 Current VFE: -78.3845810995 Energy of Supercell: -6890.10219515 Unrelaxed Cell Volume: 7236.33758396 Current Relaxed Cell Volume: 6971.54544581 Current Relaxation Volume: 264.792138151 Current Cell: [[ 1.70190664e+01 0.00000000e+00 0.00000000e+00] [-8.50953335e+00 1.47389436e+01 0.00000000e+00] [ 1.58352926e-06 8.31955597e-07 2.77924590e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:40:37 -6940.926367 0.0012 FIRE: 1 01:40:37 -6940.926368 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -78.384581 Iterations: 170 Function evaluations: 357 Current VFE: -78.3845813493 Energy of Supercell: -6890.10219515 Unrelaxed Cell Volume: 7236.33758396 Current Relaxed Cell Volume: 6971.54538927 Current Relaxation Volume: 264.79219469 Current Cell: [[ 1.70190665e+01 0.00000000e+00 0.00000000e+00] [-8.50953314e+00 1.47389438e+01 0.00000000e+00] [ 1.60148809e-06 8.43222611e-07 2.77924581e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 01:40:47 -6940.926368 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -78.384581 Iterations: 152 Function evaluations: 343 Step Time Energy fmax FIRE: 0 01:40:57 -6940.926368 0.0008 FIRE: 1 01:40:57 -6940.926368 0.0007 FIRE: 2 01:40:57 -6940.926368 0.0002 FIRE: 3 01:40:57 -6940.926368 0.0005 FIRE: 4 01:40:57 -6940.926368 0.0003 FIRE: 5 01:40:57 -6940.926368 0.0002 FIRE: 6 01:40:57 -6940.926368 0.0002 FIRE: 7 01:40:57 -6940.926368 0.0002 FIRE: 8 01:40:57 -6940.926368 0.0001 FIRE: 9 01:40:57 -6940.926368 0.0001 FIRE: 10 01:40:57 -6940.926368 0.0001 FIRE: 11 01:40:57 -6940.926368 0.0001 FIRE: 12 01:40:57 -6940.926368 0.0000 FIRE: 13 01:40:57 -6940.926368 0.0000 FIRE: 14 01:40:57 -6940.926368 0.0000 FIRE: 15 01:40:57 -6940.926368 0.0000 FIRE: 16 01:40:57 -6940.926368 0.0000 FIRE: 17 01:40:57 -6940.926368 0.0000 FIRE: 18 01:40:57 -6940.926368 0.0000 FIRE: 19 01:40:57 -6940.926368 0.0000 Optimization terminated successfully. Current function value: -78.384582 Iterations: 205 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -78.3845816707 Vacancy Formation Energy (unrelaxed): 27.5604087806 Unrelaxed Cell Volume: 7236.33758396 Relaxed Cell Volume: 6971.54538927 Relaxation Volume: 264.79219469 Relaxed Cell Vector: [17.019066666816947, -8.509533460866288, 14.73894401060845, 1.609657222237952e-06, 8.535657048717935e-07, 27.792457212479377] Unrelaxed Cell Vector: [16.9364443141, -8.46822215705, 14.667391025791112, 0.0, 0.0, 29.1302163586] Relaxed Cell: [[ 1.70190667e+01 0.00000000e+00 0.00000000e+00] [-8.50953346e+00 1.47389440e+01 0.00000000e+00] [ 1.60965722e-06 8.53565705e-07 2.77924572e+01]] Unrelaxed Cell: [[16.93644431 0. 0. ] [-8.46822216 14.66739103 0. ] [ 0. 0. 29.13021636]] Supercell Size: 6 Unrelaxed Cell: [[ 20.32373318 0. 0. ] [-10.16186659 17.60086923 0. ] [ 0. 0. 34.95625963]] Unrelaxed Cell Vector: [20.32373317692, -10.16186658846, 17.600869230949336, 0.0, 0.0, 34.95625963032] Unrelaxed Cell Energy: -11906.0965932 Energy of Unrelaxed Cell With Vacancy: -11906.0965932 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:41:09 -11850.975776 3.1447 FIRE: 1 01:41:09 -11851.264939 1.1059 FIRE: 2 01:41:09 -11851.305272 0.7337 FIRE: 3 01:41:09 -11851.337936 0.3901 FIRE: 4 01:41:09 -11851.343758 0.6921 FIRE: 5 01:41:09 -11851.348109 0.6295 FIRE: 6 01:41:09 -11851.355099 0.5113 FIRE: 7 01:41:09 -11851.362112 0.3510 FIRE: 8 01:41:09 -11851.366892 0.2164 FIRE: 9 01:41:09 -11851.368867 0.2220 FIRE: 10 01:41:10 -11851.369501 0.2950 FIRE: 11 01:41:10 -11851.369811 0.2870 FIRE: 12 01:41:10 -11851.370403 0.2713 FIRE: 13 01:41:10 -11851.371224 0.2484 FIRE: 14 01:41:10 -11851.372202 0.2191 FIRE: 15 01:41:10 -11851.373255 0.1845 FIRE: 16 01:41:10 -11851.374305 0.1701 FIRE: 17 01:41:10 -11851.375287 0.1591 FIRE: 18 01:41:10 -11851.376244 0.1547 FIRE: 19 01:41:10 -11851.377133 0.1535 FIRE: 20 01:41:10 -11851.377970 0.1507 FIRE: 21 01:41:10 -11851.378849 0.1456 FIRE: 22 01:41:10 -11851.379923 0.1376 FIRE: 23 01:41:10 -11851.381323 0.1332 FIRE: 24 01:41:10 -11851.383053 0.1103 FIRE: 25 01:41:10 -11851.384896 0.0895 FIRE: 26 01:41:10 -11851.386469 0.0641 FIRE: 27 01:41:10 -11851.387578 0.0698 FIRE: 28 01:41:10 -11851.388509 0.0941 FIRE: 29 01:41:10 -11851.389508 0.0921 FIRE: 30 01:41:10 -11851.390213 0.0490 FIRE: 31 01:41:10 -11851.390233 0.0777 FIRE: 32 01:41:10 -11851.390311 0.0701 FIRE: 33 01:41:10 -11851.390442 0.0557 FIRE: 34 01:41:10 -11851.390585 0.0417 FIRE: 35 01:41:10 -11851.390704 0.0375 FIRE: 36 01:41:10 -11851.390785 0.0349 FIRE: 37 01:41:10 -11851.390842 0.0318 FIRE: 38 01:41:10 -11851.390904 0.0387 FIRE: 39 01:41:10 -11851.390995 0.0376 FIRE: 40 01:41:10 -11851.391110 0.0273 FIRE: 41 01:41:10 -11851.391208 0.0097 FIRE: 42 01:41:10 -11851.391233 0.0171 FIRE: 43 01:41:10 -11851.391235 0.0161 FIRE: 44 01:41:10 -11851.391239 0.0141 FIRE: 45 01:41:10 -11851.391245 0.0112 FIRE: 46 01:41:10 -11851.391250 0.0076 FIRE: 47 01:41:10 -11851.391255 0.0041 FIRE: 48 01:41:10 -11851.391258 0.0039 FIRE: 49 01:41:10 -11851.391260 0.0049 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -155.504654 Iterations: 236 Function evaluations: 471 Current VFE: -155.504654203 Energy of Supercell: -11906.0965932 Unrelaxed Cell Volume: 12504.3913451 Current Relaxed Cell Volume: 12048.2334401 Current Relaxation Volume: 456.15790498 Current Cell: [[ 2.04229018e+01 0.00000000e+00 0.00000000e+00] [-1.02114505e+01 1.76867511e+01 0.00000000e+00] [ 1.14131833e-04 6.31212434e-05 3.33547631e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:41:31 -12034.040839 2.7278 FIRE: 1 01:41:31 -12034.282990 0.8842 FIRE: 2 01:41:31 -12034.316767 0.5902 FIRE: 3 01:41:31 -12034.345183 0.5014 FIRE: 4 01:41:31 -12034.357903 0.7566 FIRE: 5 01:41:31 -12034.375236 0.6235 FIRE: 6 01:41:31 -12034.391149 0.1637 FIRE: 7 01:41:31 -12034.389912 0.4377 FIRE: 8 01:41:31 -12034.391801 0.3916 FIRE: 9 01:41:31 -12034.394819 0.3086 FIRE: 10 01:41:31 -12034.397846 0.2107 FIRE: 11 01:41:31 -12034.400001 0.1457 FIRE: 12 01:41:31 -12034.401163 0.1597 FIRE: 13 01:41:31 -12034.401900 0.1933 FIRE: 14 01:41:31 -12034.402748 0.1974 FIRE: 15 01:41:31 -12034.403861 0.1593 FIRE: 16 01:41:31 -12034.404659 0.0914 FIRE: 17 01:41:31 -12034.404344 0.0982 FIRE: 18 01:41:31 -12034.404413 0.0949 FIRE: 19 01:41:31 -12034.404539 0.0888 FIRE: 20 01:41:31 -12034.404705 0.0806 FIRE: 21 01:41:31 -12034.404888 0.0717 FIRE: 22 01:41:32 -12034.405067 0.0636 FIRE: 23 01:41:32 -12034.405228 0.0576 FIRE: 24 01:41:32 -12034.405364 0.0538 FIRE: 25 01:41:32 -12034.405487 0.0504 FIRE: 26 01:41:32 -12034.405597 0.0450 FIRE: 27 01:41:32 -12034.405692 0.0344 FIRE: 28 01:41:32 -12034.405754 0.0171 FIRE: 29 01:41:32 -12034.405760 0.0113 FIRE: 30 01:41:32 -12034.405763 0.0110 FIRE: 31 01:41:32 -12034.405768 0.0108 FIRE: 32 01:41:32 -12034.405775 0.0106 FIRE: 33 01:41:32 -12034.405784 0.0103 FIRE: 34 01:41:32 -12034.405794 0.0099 FIRE: 35 01:41:32 -12034.405805 0.0095 FIRE: 36 01:41:32 -12034.405816 0.0091 FIRE: 37 01:41:32 -12034.405828 0.0085 FIRE: 38 01:41:32 -12034.405841 0.0079 FIRE: 39 01:41:32 -12034.405853 0.0071 FIRE: 40 01:41:32 -12034.405863 0.0062 FIRE: 41 01:41:32 -12034.405872 0.0057 FIRE: 42 01:41:32 -12034.405879 0.0061 FIRE: 43 01:41:32 -12034.405884 0.0059 FIRE: 44 01:41:32 -12034.405889 0.0072 FIRE: 45 01:41:32 -12034.405895 0.0090 FIRE: 46 01:41:32 -12034.405900 0.0097 FIRE: 47 01:41:32 -12034.405905 0.0086 FIRE: 48 01:41:32 -12034.405907 0.0054 FIRE: 49 01:41:32 -12034.405907 0.0052 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -155.870499 Iterations: 185 Function evaluations: 398 Current VFE: -155.870499361 Energy of Supercell: -11906.0965932 Unrelaxed Cell Volume: 12504.3913451 Current Relaxed Cell Volume: 12047.5722184 Current Relaxation Volume: 456.819126704 Current Cell: [[ 2.04232755e+01 0.00000000e+00 0.00000000e+00] [-1.02116378e+01 1.76870751e+01 0.00000000e+00] [ 1.15671047e-04 6.36215008e-05 3.33517114e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:41:49 -12034.406684 0.0101 FIRE: 1 01:41:49 -12034.406690 0.0042 FIRE: 2 01:41:49 -12034.406689 0.0065 FIRE: 3 01:41:49 -12034.406690 0.0048 FIRE: 4 01:41:49 -12034.406692 0.0019 FIRE: 5 01:41:49 -12034.406692 0.0026 FIRE: 6 01:41:49 -12034.406692 0.0023 FIRE: 7 01:41:49 -12034.406692 0.0019 FIRE: 8 01:41:49 -12034.406692 0.0013 FIRE: 9 01:41:49 -12034.406692 0.0006 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: -155.870508 Iterations: 268 Function evaluations: 517 Current VFE: -155.870507897 Energy of Supercell: -11906.0965932 Unrelaxed Cell Volume: 12504.3913451 Current Relaxed Cell Volume: 12047.5708509 Current Relaxation Volume: 456.820494159 Current Cell: [[ 2.04232768e+01 0.00000000e+00 0.00000000e+00] [-1.02116390e+01 1.76870766e+01 0.00000000e+00] [ 1.90521712e-06 -4.19639524e-07 3.33517025e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:42:14 -12034.406692 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -155.870508 Iterations: 163 Function evaluations: 363 Step Time Energy fmax FIRE: 0 01:42:29 -12034.406692 0.0006 FIRE: 1 01:42:29 -12034.406692 0.0004 FIRE: 2 01:42:29 -12034.406692 0.0003 FIRE: 3 01:42:29 -12034.406692 0.0002 FIRE: 4 01:42:29 -12034.406692 0.0003 FIRE: 5 01:42:29 -12034.406692 0.0002 FIRE: 6 01:42:29 -12034.406692 0.0002 FIRE: 7 01:42:29 -12034.406692 0.0002 FIRE: 8 01:42:29 -12034.406692 0.0002 FIRE: 9 01:42:29 -12034.406692 0.0002 FIRE: 10 01:42:29 -12034.406692 0.0001 FIRE: 11 01:42:29 -12034.406692 0.0001 FIRE: 12 01:42:29 -12034.406692 0.0001 FIRE: 13 01:42:30 -12034.406692 0.0001 FIRE: 14 01:42:30 -12034.406692 0.0001 FIRE: 15 01:42:30 -12034.406692 0.0001 FIRE: 16 01:42:30 -12034.406692 0.0001 FIRE: 17 01:42:30 -12034.406692 0.0000 FIRE: 18 01:42:30 -12034.406692 0.0000 FIRE: 19 01:42:30 -12034.406692 0.0000 Optimization terminated successfully. Current function value: -155.870508 Iterations: 183 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -155.870508015 Vacancy Formation Energy (unrelaxed): 27.5604087806 Unrelaxed Cell Volume: 12504.3913451 Relaxed Cell Volume: 12047.5708509 Relaxation Volume: 456.820494159 Relaxed Cell Vector: [20.423276816653637, -10.211638942853815, 17.687076644464945, 1.9111437180099905e-06, -4.202995056145323e-07, 33.3517024704666] Unrelaxed Cell Vector: [20.32373317692, -10.16186658846, 17.600869230949336, 0.0, 0.0, 34.95625963032] Relaxed Cell: [[ 2.04232768e+01 0.00000000e+00 0.00000000e+00] [-1.02116389e+01 1.76870766e+01 0.00000000e+00] [ 1.91114372e-06 -4.20299506e-07 3.33517025e+01]] Unrelaxed Cell: [[ 20.32373318 0. 0. ] [-10.16186659 17.60086923 0. ] [ 0. 0. 34.95625963]] Supercell Size: 7 Unrelaxed Cell: [[ 23.71102204 0. 0. ] [-11.85551102 20.53434744 0. ] [ 0. 0. 40.7823029 ]] Unrelaxed Cell Vector: [23.71102203974, -11.85551101987, 20.534347436107556, 0.0, 0.0, 40.78230290204] Unrelaxed Cell Energy: -18906.4404235 Energy of Unrelaxed Cell With Vacancy: -18906.4404235 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:42:49 -18851.319606 3.1447 FIRE: 1 01:42:49 -18851.608857 1.1033 FIRE: 2 01:42:49 -18851.649162 0.7276 FIRE: 3 01:42:49 -18851.681913 0.3889 FIRE: 4 01:42:49 -18851.689085 0.6910 FIRE: 5 01:42:49 -18851.693648 0.6288 FIRE: 6 01:42:50 -18851.701005 0.5117 FIRE: 7 01:42:50 -18851.708445 0.3531 FIRE: 8 01:42:50 -18851.713639 0.2165 FIRE: 9 01:42:50 -18851.715998 0.2395 FIRE: 10 01:42:50 -18851.717008 0.3236 FIRE: 11 01:42:50 -18851.717340 0.3155 FIRE: 12 01:42:50 -18851.717973 0.2997 FIRE: 13 01:42:50 -18851.718852 0.2766 FIRE: 14 01:42:50 -18851.719901 0.2470 FIRE: 15 01:42:50 -18851.721036 0.2118 FIRE: 16 01:42:50 -18851.722174 0.1724 FIRE: 17 01:42:50 -18851.723248 0.1603 FIRE: 18 01:42:50 -18851.724307 0.1548 FIRE: 19 01:42:50 -18851.725312 0.1536 FIRE: 20 01:42:50 -18851.726275 0.1509 FIRE: 21 01:42:50 -18851.727294 0.1460 FIRE: 22 01:42:50 -18851.728521 0.1475 FIRE: 23 01:42:50 -18851.730087 0.1423 FIRE: 24 01:42:50 -18851.731987 0.1159 FIRE: 25 01:42:50 -18851.733987 0.0914 FIRE: 26 01:42:50 -18851.735686 0.0666 FIRE: 27 01:42:50 -18851.736892 0.0636 FIRE: 28 01:42:50 -18851.737904 0.1003 FIRE: 29 01:42:50 -18851.738992 0.0964 FIRE: 30 01:42:50 -18851.739850 0.0520 FIRE: 31 01:42:50 -18851.740115 0.0851 FIRE: 32 01:42:50 -18851.740206 0.0778 FIRE: 33 01:42:50 -18851.740363 0.0639 FIRE: 34 01:42:50 -18851.740545 0.0452 FIRE: 35 01:42:50 -18851.740717 0.0379 FIRE: 36 01:42:50 -18851.740863 0.0342 FIRE: 37 01:42:50 -18851.740993 0.0364 FIRE: 38 01:42:50 -18851.741128 0.0383 FIRE: 39 01:42:50 -18851.741298 0.0342 FIRE: 40 01:42:50 -18851.741494 0.0231 FIRE: 41 01:42:50 -18851.741668 0.0104 FIRE: 42 01:42:50 -18851.741761 0.0143 FIRE: 43 01:42:50 -18851.741789 0.0263 FIRE: 44 01:42:50 -18851.741797 0.0248 FIRE: 45 01:42:50 -18851.741812 0.0219 FIRE: 46 01:42:50 -18851.741829 0.0178 FIRE: 47 01:42:50 -18851.741846 0.0129 FIRE: 48 01:42:50 -18851.741859 0.0076 FIRE: 49 01:42:51 -18851.741868 0.0071 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -263.641789 Iterations: 240 Function evaluations: 486 Current VFE: -263.641789233 Energy of Supercell: -18906.4404235 Unrelaxed Cell Volume: 19856.5103304 Current Relaxed Cell Volume: 19132.3563259 Current Relaxation Volume: 724.154004518 Current Cell: [[ 2.38271185e+01 0.00000000e+00 0.00000000e+00] [-1.19135598e+01 2.06348889e+01 0.00000000e+00] [ 6.17766755e-05 1.15567366e-04 3.89130078e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:43:23 -19142.521804 2.7187 FIRE: 1 01:43:23 -19142.762788 0.8844 FIRE: 2 01:43:23 -19142.796497 0.5823 FIRE: 3 01:43:23 -19142.824796 0.4992 FIRE: 4 01:43:23 -19142.837328 0.7572 FIRE: 5 01:43:23 -19142.854268 0.6245 FIRE: 6 01:43:23 -19142.869539 0.1629 FIRE: 7 01:43:23 -19142.867814 0.4370 FIRE: 8 01:43:23 -19142.869744 0.3906 FIRE: 9 01:43:23 -19142.872839 0.3074 FIRE: 10 01:43:23 -19142.875966 0.2096 FIRE: 11 01:43:23 -19142.878243 0.1459 FIRE: 12 01:43:23 -19142.879559 0.1610 FIRE: 13 01:43:23 -19142.880488 0.1944 FIRE: 14 01:43:23 -19142.881570 0.1972 FIRE: 15 01:43:23 -19142.882976 0.1568 FIRE: 16 01:43:23 -19142.884092 0.0868 FIRE: 17 01:43:23 -19142.884058 0.1012 FIRE: 18 01:43:23 -19142.884130 0.0976 FIRE: 19 01:43:23 -19142.884263 0.0909 FIRE: 20 01:43:23 -19142.884439 0.0820 FIRE: 21 01:43:23 -19142.884637 0.0722 FIRE: 22 01:43:23 -19142.884835 0.0633 FIRE: 23 01:43:23 -19142.885019 0.0569 FIRE: 24 01:43:23 -19142.885183 0.0533 FIRE: 25 01:43:23 -19142.885343 0.0509 FIRE: 26 01:43:23 -19142.885500 0.0467 FIRE: 27 01:43:23 -19142.885654 0.0375 FIRE: 28 01:43:23 -19142.885788 0.0223 FIRE: 29 01:43:23 -19142.885877 0.0190 FIRE: 30 01:43:23 -19142.885914 0.0259 FIRE: 31 01:43:23 -19142.885921 0.0250 FIRE: 32 01:43:23 -19142.885935 0.0235 FIRE: 33 01:43:23 -19142.885955 0.0212 FIRE: 34 01:43:23 -19142.885978 0.0185 FIRE: 35 01:43:23 -19142.886003 0.0162 FIRE: 36 01:43:23 -19142.886030 0.0147 FIRE: 37 01:43:23 -19142.886056 0.0139 FIRE: 38 01:43:23 -19142.886084 0.0131 FIRE: 39 01:43:23 -19142.886114 0.0120 FIRE: 40 01:43:23 -19142.886144 0.0106 FIRE: 41 01:43:23 -19142.886174 0.0099 FIRE: 42 01:43:23 -19142.886202 0.0090 FIRE: 43 01:43:23 -19142.886227 0.0073 FIRE: 44 01:43:23 -19142.886248 0.0110 FIRE: 45 01:43:23 -19142.886270 0.0136 FIRE: 46 01:43:24 -19142.886296 0.0137 FIRE: 47 01:43:24 -19142.886324 0.0119 FIRE: 48 01:43:24 -19142.886343 0.0098 FIRE: 49 01:43:24 -19142.886348 0.0054 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -264.006828 Iterations: 198 Function evaluations: 412 Current VFE: -264.006828434 Energy of Supercell: -18906.4404235 Unrelaxed Cell Volume: 19856.5103304 Current Relaxed Cell Volume: 19131.7031131 Current Relaxation Volume: 724.807217277 Current Cell: [[ 2.38274012e+01 0.00000000e+00 0.00000000e+00] [-1.19137011e+01 2.06351341e+01 0.00000000e+00] [ 6.32418626e-05 1.16284683e-04 3.89107553e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:43:52 -19142.886843 0.0081 FIRE: 1 01:43:52 -19142.886845 0.0088 FIRE: 2 01:43:52 -19142.886848 0.0038 FIRE: 3 01:43:52 -19142.886849 0.0033 FIRE: 4 01:43:52 -19142.886849 0.0028 FIRE: 5 01:43:52 -19142.886849 0.0019 FIRE: 6 01:43:52 -19142.886850 0.0013 FIRE: 7 01:43:53 -19142.886850 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: -264.006835 Iterations: 250 Function evaluations: 489 Current VFE: -264.006835368 Energy of Supercell: -18906.4404235 Unrelaxed Cell Volume: 19856.5103304 Current Relaxed Cell Volume: 19131.70265 Current Relaxation Volume: 724.807680404 Current Cell: [[ 2.38274022e+01 0.00000000e+00 0.00000000e+00] [-1.19137025e+01 2.06351350e+01 0.00000000e+00] [-3.53468555e-07 -3.61450878e-07 3.89107509e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 01:44:33 -19142.886850 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -264.006835 Iterations: 147 Function evaluations: 331 Step Time Energy fmax FIRE: 0 01:45:00 -19142.886850 0.0008 FIRE: 1 01:45:00 -19142.886850 0.0011 FIRE: 2 01:45:00 -19142.886851 0.0006 FIRE: 3 01:45:00 -19142.886851 0.0008 FIRE: 4 01:45:00 -19142.886851 0.0010 FIRE: 5 01:45:00 -19142.886851 0.0006 FIRE: 6 01:45:00 -19142.886851 0.0005 FIRE: 7 01:45:00 -19142.886851 0.0004 FIRE: 8 01:45:01 -19142.886851 0.0003 FIRE: 9 01:45:01 -19142.886851 0.0003 FIRE: 10 01:45:01 -19142.886851 0.0002 FIRE: 11 01:45:01 -19142.886851 0.0003 FIRE: 12 01:45:01 -19142.886851 0.0003 FIRE: 13 01:45:01 -19142.886851 0.0002 FIRE: 14 01:45:01 -19142.886851 0.0001 FIRE: 15 01:45:01 -19142.886851 0.0001 FIRE: 16 01:45:01 -19142.886851 0.0002 FIRE: 17 01:45:01 -19142.886851 0.0002 FIRE: 18 01:45:01 -19142.886851 0.0001 FIRE: 19 01:45:01 -19142.886851 0.0001 Optimization terminated successfully. Current function value: -264.006837 Iterations: 210 Function evaluations: 470 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -264.006836638 Vacancy Formation Energy (unrelaxed): 27.5604087808 Unrelaxed Cell Volume: 19856.5103304 Relaxed Cell Volume: 19131.70265 Relaxation Volume: 724.807680404 Relaxed Cell Vector: [23.827402211799715, -11.913702480170391, 20.635135014920014, -3.7031366016313333e-07, -3.622974947135399e-07, 38.91075087901591] Unrelaxed Cell Vector: [23.71102203974, -11.85551101987, 20.534347436107556, 0.0, 0.0, 40.78230290204] Relaxed Cell: [[ 2.38274022e+01 0.00000000e+00 0.00000000e+00] [-1.19137025e+01 2.06351350e+01 0.00000000e+00] [-3.70313660e-07 -3.62297495e-07 3.89107509e+01]] Unrelaxed Cell: [[ 23.71102204 0. 0. ] [-11.85551102 20.53434744 0. ] [ 0. 0. 40.7823029 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [27.56040878058684, 27.56040878062595, 27.560408780780563] Formation Energy By Size: [-78.38458167065892, -155.87050801455553, -264.0068366384221] Relaxation Volume By Size: [264.79219468959946, 456.8204941590375, 724.8076804038028] [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: [27.56040878 27.56040878] Fitting Results: (array([ 2.75604088e+01, -1.16038045e-08]), 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: [ -78.38458167 -155.87050801] Fitting Results: (array([ -262.30722003, 22990.32979434]), 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: [264.79219469 456.82049416] Fitting Results: (array([ 720.59563079, -56975.42951291]), 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: [27.56040878 27.56040878] Fitting Results: (array([ 2.75604088e+01, -9.01934667e-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: [-155.87050801 -264.00683664] Fitting Results: (array([ -447.92374201, 63083.49854398]), 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: [456.82049416 724.8076804 ] Fitting Results: (array([ 1180.59691055, -156335.70594096]), 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: [27.56040878 27.56040878 27.56040878] Fitting Results: (array([ 2.75604088e+01, -3.44156752e-08]), array([5.13528367e-21]), 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: [ -78.38458167 -155.87050801 -264.00683664] Fitting Results: (array([ -345.51865612, 34627.93303303]), array([1336.34165572]), 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: [264.79219469 456.82049416 724.8076804 ] Fitting Results: (array([ 926.81308753, -85816.14005832]), array([8207.3381007]), 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: [27.56040878 27.56040878 27.56040878] Fitting Results: (array([ 2.75604088e+01, -5.11722924e-07, 2.03476742e-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: [ -78.38458167 -155.87050801 -264.00683664] Fitting Results: (array([-6.42521709e+02, 2.78114252e+05, -1.03798555e+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: [264.79219469 456.82049416 724.8076804 ] Fitting Results: (array([ 1.66285632e+03, -6.89232350e+05, 2.57237167e+06]), 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: [27.56040878 27.56040878 27.56040878] Fitting Results: (array([ 2.75604088e+01, -2.82485789e-07, 4.77001653e-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: [ -78.38458167 -155.87050801 -264.00683664] Fitting Results: (array([-5.89124643e+02, 1.61174678e+05, -2.43330427e+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: [264.79219469 456.82049416 724.8076804 ] Fitting Results: (array([ 1.53052586e+03, -3.99428658e+05, 6.03029874e+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: [27.56040878 27.56040878 27.56040878] Fitting Results: (array([ 2.75604088e+01, -2.06825936e-07, 1.54575795e-05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ -78.38458167 -155.87050801 -264.00683664] Fitting Results: (array([-5.54355234e+02, 1.22578703e+05, -7.88529638e+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: [264.79219469 456.82049416 724.8076804 ] Fitting Results: (array([ 1.44435911e+03, -3.03778777e+05, 1.95416140e+07]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([27.56040878067967, 27.560408781043524]) list([27.560408780842792]) list([27.560408781424997]) list([27.560408781320323]) list([27.56040878125217])] Formation Energy Fits By Size: [list([-262.3072200254025, -447.92374201444716]) list([-345.5186561176935]) list([-642.5217086158644]) list([-589.1246432394586]) list([-554.355233980642])] Relaxation Volume Fits By Size: [list([720.5956307928808, 1180.59691055238]) list([926.8130875305891]) list([1662.8563167518537]) list([1530.5258639164206]) list([1444.3591122493394])] [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" 27.560408781043524 "source-unit" "eV" "source-std-uncert-value" 1.270178529907055e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.38728886282 "source-unit" "angstrom" } "host-b" { "source-value" 3.3872888628199997 "source-unit" "angstrom" } "host-c" { "source-value" 5.82604327172 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } "reservoir-cohesive-potential-energy" { "source-value" 27.560408780610118 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.38728886282 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.3872888628199997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.82604327172 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Hf" ] } } { "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" -447.92374201444716 "source-unit" "eV" "source-std-uncert-value" 194.59796660141728 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.38728886282 "source-unit" "angstrom" } "host-b" { "source-value" 3.3872888628199997 "source-unit" "angstrom" } "host-c" { "source-value" 5.82604327172 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } "reservoir-cohesive-potential-energy" { "source-value" 27.560408780610118 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.38728886282 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.3872888628199997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.82604327172 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Hf" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1180.59691055238 "source-unit" "angstrom^3" "source-std-uncert-value" 482.2594061994737 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.38728886282 "source-unit" "angstrom" } "host-b" { "source-value" 3.3872888628199997 "source-unit" "angstrom" } "host-c" { "source-value" 5.82604327172 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } } ]