Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Co hcp LennardJones612_UniversalShifted__MO_959249795837_002 [2.43883928886, 4.19473622761] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.19419644 0. 0. ] [-6.09709822 10.5604839 0. ] [ 0. 0. 20.97368114]] Unrelaxed Cell Vector: [12.194196444300001, -6.0970982221500005, 10.560483899501673, 0.0, 0.0, 20.97368113805] Unrelaxed Cell Energy: -2619.39405183 Energy of Unrelaxed Cell With Vacancy: -2619.39405183 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:00:38 -2598.438899 1.6605 FIRE: 1 23:00:38 -2598.547764 0.4405 FIRE: 2 23:00:38 -2598.538767 0.9423 FIRE: 3 23:00:38 -2598.558665 0.6973 FIRE: 4 23:00:38 -2598.578848 0.2745 FIRE: 5 23:00:38 -2598.581306 0.2299 FIRE: 6 23:00:38 -2598.581997 0.2109 FIRE: 7 23:00:38 -2598.583188 0.1811 FIRE: 8 23:00:38 -2598.584558 0.1391 FIRE: 9 23:00:38 -2598.585765 0.1141 FIRE: 10 23:00:38 -2598.586564 0.0988 FIRE: 11 23:00:38 -2598.586927 0.0824 FIRE: 12 23:00:38 -2598.587059 0.0963 FIRE: 13 23:00:38 -2598.587098 0.0943 FIRE: 14 23:00:38 -2598.587173 0.0902 FIRE: 15 23:00:38 -2598.587280 0.0842 FIRE: 16 23:00:38 -2598.587413 0.0765 FIRE: 17 23:00:38 -2598.587566 0.0671 FIRE: 18 23:00:38 -2598.587730 0.0666 FIRE: 19 23:00:38 -2598.587897 0.0665 FIRE: 20 23:00:38 -2598.588080 0.0662 FIRE: 21 23:00:38 -2598.588271 0.0657 FIRE: 22 23:00:38 -2598.588465 0.0648 FIRE: 23 23:00:38 -2598.588660 0.0632 FIRE: 24 23:00:38 -2598.588864 0.0609 FIRE: 25 23:00:38 -2598.589096 0.0574 FIRE: 26 23:00:38 -2598.589377 0.0527 FIRE: 27 23:00:38 -2598.589719 0.0480 FIRE: 28 23:00:38 -2598.590109 0.0386 FIRE: 29 23:00:38 -2598.590498 0.0291 FIRE: 30 23:00:38 -2598.590821 0.0183 FIRE: 31 23:00:38 -2598.591056 0.0313 FIRE: 32 23:00:38 -2598.591228 0.0291 FIRE: 33 23:00:38 -2598.591330 0.0218 FIRE: 34 23:00:38 -2598.591287 0.0181 FIRE: 35 23:00:38 -2598.591293 0.0164 FIRE: 36 23:00:38 -2598.591303 0.0145 FIRE: 37 23:00:38 -2598.591315 0.0142 FIRE: 38 23:00:38 -2598.591326 0.0137 FIRE: 39 23:00:38 -2598.591335 0.0130 FIRE: 40 23:00:38 -2598.591343 0.0122 FIRE: 41 23:00:38 -2598.591351 0.0112 FIRE: 42 23:00:38 -2598.591362 0.0103 FIRE: 43 23:00:38 -2598.591376 0.0082 FIRE: 44 23:00:38 -2598.591390 0.0062 FIRE: 45 23:00:38 -2598.591401 0.0040 FIRE: 46 23:00:38 -2598.591407 0.0073 FIRE: 47 23:00:38 -2598.591411 0.0073 FIRE: 48 23:00:38 -2598.591413 0.0028 FIRE: 49 23:00:38 -2598.591413 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -29.664478 Iterations: 228 Function evaluations: 459 Current VFE: -29.6644778419 Energy of Supercell: -2619.39405183 Unrelaxed Cell Volume: 2700.91966561 Current Relaxed Cell Volume: 2602.33534422 Current Relaxation Volume: 98.5843213844 Current Cell: [[ 1.22533209e+01 0.00000000e+00 0.00000000e+00] [-6.12666023e+00 1.06116874e+01 0.00000000e+00] [ 1.08186418e-04 6.94221442e-05 2.00135904e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:00:48 -2638.580953 1.4380 FIRE: 1 23:00:48 -2638.665813 0.4469 FIRE: 2 23:00:48 -2638.679476 0.7649 FIRE: 3 23:00:48 -2638.691584 0.5339 FIRE: 4 23:00:48 -2638.704230 0.2398 FIRE: 5 23:00:48 -2638.707524 0.2352 FIRE: 6 23:00:48 -2638.708033 0.2148 FIRE: 7 23:00:48 -2638.708910 0.1766 FIRE: 8 23:00:48 -2638.709926 0.1257 FIRE: 9 23:00:49 -2638.710848 0.0739 FIRE: 10 23:00:49 -2638.711528 0.0612 FIRE: 11 23:00:49 -2638.711979 0.0847 FIRE: 12 23:00:49 -2638.712339 0.1127 FIRE: 13 23:00:49 -2638.712803 0.1228 FIRE: 14 23:00:49 -2638.713458 0.1076 FIRE: 15 23:00:49 -2638.714229 0.0649 FIRE: 16 23:00:49 -2638.714847 0.0491 FIRE: 17 23:00:49 -2638.715037 0.0630 FIRE: 18 23:00:49 -2638.715058 0.0593 FIRE: 19 23:00:49 -2638.715094 0.0521 FIRE: 20 23:00:49 -2638.715137 0.0419 FIRE: 21 23:00:49 -2638.715179 0.0297 FIRE: 22 23:00:49 -2638.715209 0.0170 FIRE: 23 23:00:49 -2638.715224 0.0101 FIRE: 24 23:00:49 -2638.715226 0.0160 FIRE: 25 23:00:49 -2638.715226 0.0158 FIRE: 26 23:00:49 -2638.715227 0.0153 FIRE: 27 23:00:49 -2638.715229 0.0146 FIRE: 28 23:00:49 -2638.715231 0.0137 FIRE: 29 23:00:49 -2638.715233 0.0125 FIRE: 30 23:00:49 -2638.715236 0.0113 FIRE: 31 23:00:49 -2638.715238 0.0099 FIRE: 32 23:00:49 -2638.715241 0.0083 FIRE: 33 23:00:49 -2638.715244 0.0067 FIRE: 34 23:00:49 -2638.715247 0.0054 FIRE: 35 23:00:49 -2638.715249 0.0049 FIRE: 36 23:00:49 -2638.715252 0.0056 FIRE: 37 23:00:49 -2638.715254 0.0068 FIRE: 38 23:00:49 -2638.715256 0.0077 FIRE: 39 23:00:49 -2638.715259 0.0078 FIRE: 40 23:00:49 -2638.715262 0.0068 FIRE: 41 23:00:49 -2638.715266 0.0044 FIRE: 42 23:00:49 -2638.715269 0.0022 FIRE: 43 23:00:49 -2638.715270 0.0033 FIRE: 44 23:00:49 -2638.715271 0.0063 FIRE: 45 23:00:49 -2638.715271 0.0060 FIRE: 46 23:00:49 -2638.715271 0.0055 FIRE: 47 23:00:49 -2638.715271 0.0047 FIRE: 48 23:00:49 -2638.715272 0.0038 FIRE: 49 23:00:49 -2638.715272 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -29.799279 Iterations: 188 Function evaluations: 399 Current VFE: -29.7992791998 Energy of Supercell: -2619.39405183 Unrelaxed Cell Volume: 2700.91966561 Current Relaxed Cell Volume: 2602.08767133 Current Relaxation Volume: 98.8319942788 Current Cell: [[ 1.22536820e+01 0.00000000e+00 0.00000000e+00] [-6.12684137e+00 1.06120001e+01 0.00000000e+00] [ 1.08315614e-04 7.10736258e-05 2.00105062e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:00:59 -2638.715755 0.0033 FIRE: 1 23:00:59 -2638.715756 0.0017 FIRE: 2 23:00:59 -2638.715756 0.0025 FIRE: 3 23:00:59 -2638.715756 0.0017 FIRE: 4 23:00:59 -2638.715757 0.0012 FIRE: 5 23:00:59 -2638.715757 0.0010 FIRE: 6 23:00:59 -2638.715757 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -29.799281 Iterations: 252 Function evaluations: 490 Current VFE: -29.7992812164 Energy of Supercell: -2619.39405183 Unrelaxed Cell Volume: 2700.91966561 Current Relaxed Cell Volume: 2602.087705 Current Relaxation Volume: 98.8319606076 Current Cell: [[ 1.22536842e+01 0.00000000e+00 0.00000000e+00] [-6.12684249e+00 1.06120018e+01 0.00000000e+00] [ 6.94063840e-07 4.67610388e-07 2.00104996e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:01:10 -2638.715757 0.0011 FIRE: 1 23:01:10 -2638.715757 0.0006 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -29.799281 Iterations: 157 Function evaluations: 340 Current VFE: -29.7992812832 Energy of Supercell: -2619.39405183 Unrelaxed Cell Volume: 2700.91966561 Current Relaxed Cell Volume: 2602.08757582 Current Relaxation Volume: 98.8320897864 Current Cell: [[ 1.22536842e+01 0.00000000e+00 0.00000000e+00] [-6.12684223e+00 1.06120019e+01 0.00000000e+00] [ 6.91356896e-07 4.84166862e-07 2.00104985e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 23:01:16 -2638.715757 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -29.799281 Iterations: 131 Function evaluations: 307 Step Time Energy fmax FIRE: 0 23:01:23 -2638.715757 0.0006 FIRE: 1 23:01:23 -2638.715757 0.0005 FIRE: 2 23:01:23 -2638.715757 0.0004 FIRE: 3 23:01:23 -2638.715757 0.0003 FIRE: 4 23:01:23 -2638.715757 0.0002 FIRE: 5 23:01:23 -2638.715757 0.0000 FIRE: 6 23:01:23 -2638.715757 0.0000 FIRE: 7 23:01:23 -2638.715757 0.0000 FIRE: 8 23:01:23 -2638.715757 0.0000 FIRE: 9 23:01:23 -2638.715757 0.0000 FIRE: 10 23:01:23 -2638.715757 0.0000 FIRE: 11 23:01:23 -2638.715757 0.0000 FIRE: 12 23:01:23 -2638.715757 0.0000 FIRE: 13 23:01:23 -2638.715757 0.0000 FIRE: 14 23:01:23 -2638.715757 0.0000 FIRE: 15 23:01:23 -2638.715757 0.0000 FIRE: 16 23:01:23 -2638.715757 0.0000 FIRE: 17 23:01:23 -2638.715757 0.0000 FIRE: 18 23:01:23 -2638.715757 0.0000 FIRE: 19 23:01:23 -2638.715757 0.0000 Optimization terminated successfully. Current function value: -29.799281 Iterations: 211 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -29.7992813934 Vacancy Formation Energy (unrelaxed): 10.4775762074 Unrelaxed Cell Volume: 2700.91966561 Relaxed Cell Volume: 2602.08757582 Relaxation Volume: 98.8320897864 Relaxed Cell Vector: [12.253684481567312, -6.126842240064135, 10.612001801661801, 6.955283327334772e-07, 4.87808260463458e-07, 20.010497461834365] Unrelaxed Cell Vector: [12.194196444300001, -6.0970982221500005, 10.560483899501673, 0.0, 0.0, 20.97368113805] Relaxed Cell: [[ 1.22536845e+01 0.00000000e+00 0.00000000e+00] [-6.12684224e+00 1.06120018e+01 0.00000000e+00] [ 6.95528333e-07 4.87808260e-07 2.00104975e+01]] Unrelaxed Cell: [[12.19419644 0. 0. ] [-6.09709822 10.5604839 0. ] [ 0. 0. 20.97368114]] Supercell Size: 6 Unrelaxed Cell: [[14.63303573 0. 0. ] [-7.31651787 12.67258068 0. ] [ 0. 0. 25.16841737]] Unrelaxed Cell Vector: [14.63303573316, -7.31651786658, 12.672580679402008, 0.0, 0.0, 25.168417365659998] Unrelaxed Cell Energy: -4526.31292157 Energy of Unrelaxed Cell With Vacancy: -4526.31292157 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:01:31 -4505.357769 1.6605 FIRE: 1 23:01:31 -4505.466697 0.4230 FIRE: 2 23:01:31 -4505.458524 0.9490 FIRE: 3 23:01:31 -4505.479692 0.6979 FIRE: 4 23:01:31 -4505.501532 0.2626 FIRE: 5 23:01:31 -4505.504548 0.2368 FIRE: 6 23:01:31 -4505.505198 0.2195 FIRE: 7 23:01:31 -4505.506321 0.1864 FIRE: 8 23:01:31 -4505.507620 0.1403 FIRE: 9 23:01:31 -4505.508780 0.1134 FIRE: 10 23:01:31 -4505.509580 0.0983 FIRE: 11 23:01:31 -4505.510001 0.0823 FIRE: 12 23:01:31 -4505.510228 0.0816 FIRE: 13 23:01:31 -4505.510536 0.1052 FIRE: 14 23:01:31 -4505.511129 0.1112 FIRE: 15 23:01:31 -4505.512061 0.0959 FIRE: 16 23:01:31 -4505.513120 0.0585 FIRE: 17 23:01:31 -4505.513908 0.0457 FIRE: 18 23:01:31 -4505.514257 0.0584 FIRE: 19 23:01:31 -4505.514491 0.0843 FIRE: 20 23:01:31 -4505.514873 0.0676 FIRE: 21 23:01:31 -4505.515136 0.0558 FIRE: 22 23:01:31 -4505.515191 0.0498 FIRE: 23 23:01:31 -4505.515282 0.0384 FIRE: 24 23:01:31 -4505.515380 0.0249 FIRE: 25 23:01:31 -4505.515458 0.0216 FIRE: 26 23:01:31 -4505.515505 0.0177 FIRE: 27 23:01:31 -4505.515530 0.0230 FIRE: 28 23:01:31 -4505.515552 0.0288 FIRE: 29 23:01:31 -4505.515587 0.0285 FIRE: 30 23:01:31 -4505.515635 0.0217 FIRE: 31 23:01:31 -4505.515679 0.0148 FIRE: 32 23:01:31 -4505.515694 0.0156 FIRE: 33 23:01:31 -4505.515697 0.0147 FIRE: 34 23:01:31 -4505.515700 0.0128 FIRE: 35 23:01:31 -4505.515705 0.0102 FIRE: 36 23:01:31 -4505.515710 0.0070 FIRE: 37 23:01:31 -4505.515713 0.0035 FIRE: 38 23:01:31 -4505.515716 0.0027 FIRE: 39 23:01:31 -4505.515717 0.0041 FIRE: 40 23:01:31 -4505.515718 0.0055 FIRE: 41 23:01:32 -4505.515720 0.0063 FIRE: 42 23:01:32 -4505.515722 0.0062 FIRE: 43 23:01:32 -4505.515726 0.0047 FIRE: 44 23:01:32 -4505.515729 0.0027 FIRE: 45 23:01:32 -4505.515732 0.0038 FIRE: 46 23:01:32 -4505.515733 0.0050 FIRE: 47 23:01:32 -4505.515736 0.0050 FIRE: 48 23:01:32 -4505.515739 0.0043 FIRE: 49 23:01:32 -4505.515740 0.0034 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -59.117576 Iterations: 224 Function evaluations: 454 Current VFE: -59.1175756118 Energy of Supercell: -4526.31292157 Unrelaxed Cell Volume: 4667.18918217 Current Relaxed Cell Volume: 4496.93117738 Current Relaxation Volume: 170.258004789 Current Cell: [[ 1.47044363e+01 0.00000000e+00 0.00000000e+00] [-7.35221811e+00 1.27344153e+01 0.00000000e+00] [ 1.14178641e-04 6.30809316e-05 2.40153462e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:01:46 -4574.952921 1.4414 FIRE: 1 23:01:46 -4575.039028 0.4500 FIRE: 2 23:01:46 -4575.054423 0.7619 FIRE: 3 23:01:46 -4575.066452 0.5307 FIRE: 4 23:01:46 -4575.078953 0.2400 FIRE: 5 23:01:46 -4575.082114 0.2388 FIRE: 6 23:01:46 -4575.082635 0.2183 FIRE: 7 23:01:46 -4575.083538 0.1798 FIRE: 8 23:01:46 -4575.084595 0.1284 FIRE: 9 23:01:46 -4575.085574 0.0757 FIRE: 10 23:01:46 -4575.086331 0.0615 FIRE: 11 23:01:46 -4575.086879 0.0850 FIRE: 12 23:01:46 -4575.087355 0.1142 FIRE: 13 23:01:46 -4575.087969 0.1258 FIRE: 14 23:01:46 -4575.088817 0.1118 FIRE: 15 23:01:46 -4575.089831 0.0697 FIRE: 16 23:01:46 -4575.090741 0.0528 FIRE: 17 23:01:46 -4575.091265 0.0600 FIRE: 18 23:01:46 -4575.091461 0.0905 FIRE: 19 23:01:46 -4575.091507 0.0843 FIRE: 20 23:01:46 -4575.091587 0.0724 FIRE: 21 23:01:46 -4575.091680 0.0557 FIRE: 22 23:01:46 -4575.091763 0.0356 FIRE: 23 23:01:46 -4575.091818 0.0143 FIRE: 24 23:01:46 -4575.091836 0.0108 FIRE: 25 23:01:46 -4575.091837 0.0106 FIRE: 26 23:01:46 -4575.091839 0.0101 FIRE: 27 23:01:46 -4575.091841 0.0095 FIRE: 28 23:01:46 -4575.091844 0.0086 FIRE: 29 23:01:46 -4575.091848 0.0075 FIRE: 30 23:01:46 -4575.091852 0.0066 FIRE: 31 23:01:46 -4575.091856 0.0058 FIRE: 32 23:01:46 -4575.091862 0.0055 FIRE: 33 23:01:46 -4575.091867 0.0055 FIRE: 34 23:01:46 -4575.091874 0.0055 FIRE: 35 23:01:46 -4575.091881 0.0054 FIRE: 36 23:01:46 -4575.091890 0.0053 FIRE: 37 23:01:46 -4575.091899 0.0059 FIRE: 38 23:01:46 -4575.091909 0.0063 FIRE: 39 23:01:46 -4575.091919 0.0056 FIRE: 40 23:01:46 -4575.091931 0.0040 FIRE: 41 23:01:46 -4575.091942 0.0034 FIRE: 42 23:01:46 -4575.091951 0.0030 FIRE: 43 23:01:47 -4575.091959 0.0049 FIRE: 44 23:01:47 -4575.091964 0.0048 FIRE: 45 23:01:47 -4575.091967 0.0020 FIRE: 46 23:01:47 -4575.091967 0.0027 FIRE: 47 23:01:47 -4575.091967 0.0025 FIRE: 48 23:01:47 -4575.091967 0.0022 FIRE: 49 23:01:47 -4575.091968 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -59.256918 Iterations: 189 Function evaluations: 397 Current VFE: -59.2569181943 Energy of Supercell: -4526.31292157 Unrelaxed Cell Volume: 4667.18918217 Current Relaxed Cell Volume: 4496.68364696 Current Relaxation Volume: 170.505535204 Current Cell: [[ 1.47047048e+01 0.00000000e+00 0.00000000e+00] [-7.35235262e+00 1.27346478e+01 0.00000000e+00] [ 1.15737660e-04 6.35737775e-05 2.40131474e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:01:58 -4575.092264 0.0040 FIRE: 1 23:01:58 -4575.092266 0.0023 FIRE: 2 23:01:58 -4575.092268 0.0026 FIRE: 3 23:01:58 -4575.092268 0.0020 FIRE: 4 23:01:58 -4575.092268 0.0015 FIRE: 5 23:01:58 -4575.092268 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -59.256923 Iterations: 279 Function evaluations: 536 Current VFE: -59.2569233091 Energy of Supercell: -4526.31292157 Unrelaxed Cell Volume: 4667.18918217 Current Relaxed Cell Volume: 4496.68373535 Current Relaxation Volume: 170.505446823 Current Cell: [[ 1.47047077e+01 0.00000000e+00 0.00000000e+00] [-7.35235362e+00 1.27346504e+01 0.00000000e+00] [ 2.80505756e-07 5.46532919e-07 2.40131382e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:02:16 -4575.092269 0.0011 FIRE: 1 23:02:16 -4575.092269 0.0006 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -59.256923 Iterations: 155 Function evaluations: 341 Current VFE: -59.2569234631 Energy of Supercell: -4526.31292157 Unrelaxed Cell Volume: 4667.18918217 Current Relaxed Cell Volume: 4496.68384265 Current Relaxation Volume: 170.505339519 Current Cell: [[ 1.47047079e+01 0.00000000e+00 0.00000000e+00] [-7.35235369e+00 1.27346500e+01 0.00000000e+00] [ 2.86090151e-07 5.52100709e-07 2.40131392e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 23:02:27 -4575.092269 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -59.256923 Iterations: 169 Function evaluations: 358 Step Time Energy fmax FIRE: 0 23:02:36 -4575.092269 0.0006 FIRE: 1 23:02:36 -4575.092269 0.0004 FIRE: 2 23:02:36 -4575.092269 0.0003 FIRE: 3 23:02:36 -4575.092269 0.0003 FIRE: 4 23:02:36 -4575.092269 0.0002 FIRE: 5 23:02:36 -4575.092269 0.0001 FIRE: 6 23:02:36 -4575.092269 0.0001 FIRE: 7 23:02:36 -4575.092269 0.0001 FIRE: 8 23:02:36 -4575.092269 0.0001 FIRE: 9 23:02:36 -4575.092269 0.0001 FIRE: 10 23:02:36 -4575.092269 0.0001 FIRE: 11 23:02:36 -4575.092269 0.0001 FIRE: 12 23:02:36 -4575.092269 0.0001 FIRE: 13 23:02:36 -4575.092269 0.0001 FIRE: 14 23:02:36 -4575.092269 0.0000 FIRE: 15 23:02:36 -4575.092269 0.0000 FIRE: 16 23:02:36 -4575.092269 0.0000 FIRE: 17 23:02:36 -4575.092269 0.0000 FIRE: 18 23:02:36 -4575.092269 0.0000 FIRE: 19 23:02:36 -4575.092269 0.0000 Optimization terminated successfully. Current function value: -59.256924 Iterations: 194 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -59.2569236099 Vacancy Formation Energy (unrelaxed): 10.4775762073 Unrelaxed Cell Volume: 4667.18918217 Relaxed Cell Volume: 4496.68384265 Relaxation Volume: 170.505339519 Relaxed Cell Vector: [14.70470660202077, -7.3523534177886365, 12.734650009496312, 2.899158378621017e-07, 5.625598230907231e-07, 24.013140586900622] Unrelaxed Cell Vector: [14.63303573316, -7.31651786658, 12.672580679402008, 0.0, 0.0, 25.168417365659998] Relaxed Cell: [[ 1.47047066e+01 0.00000000e+00 0.00000000e+00] [-7.35235342e+00 1.27346500e+01 0.00000000e+00] [ 2.89915838e-07 5.62559823e-07 2.40131406e+01]] Unrelaxed Cell: [[14.63303573 0. 0. ] [-7.31651787 12.67258068 0. ] [ 0. 0. 25.16841737]] Supercell Size: 7 Unrelaxed Cell: [[17.07187502 0. 0. ] [-8.53593751 14.78467746 0. ] [ 0. 0. 29.36315359]] Unrelaxed Cell Vector: [17.071875022020002, -8.535937511010001, 14.784677459302344, 0.0, 0.0, 29.36315359327] Unrelaxed Cell Energy: -7187.61727823 Energy of Unrelaxed Cell With Vacancy: -7187.61727823 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:02:48 -7166.662126 1.6605 FIRE: 1 23:02:48 -7166.771073 0.4220 FIRE: 2 23:02:48 -7166.762856 0.9493 FIRE: 3 23:02:48 -7166.784180 0.6986 FIRE: 4 23:02:48 -7166.806494 0.2638 FIRE: 5 23:02:48 -7166.810390 0.2352 FIRE: 6 23:02:48 -7166.811049 0.2185 FIRE: 7 23:02:48 -7166.812190 0.1865 FIRE: 8 23:02:48 -7166.813514 0.1420 FIRE: 9 23:02:48 -7166.814704 0.1134 FIRE: 10 23:02:48 -7166.815540 0.0982 FIRE: 11 23:02:48 -7166.816008 0.0823 FIRE: 12 23:02:48 -7166.816295 0.1013 FIRE: 13 23:02:48 -7166.816682 0.1129 FIRE: 14 23:02:48 -7166.817376 0.1097 FIRE: 15 23:02:48 -7166.818416 0.0844 FIRE: 16 23:02:48 -7166.819555 0.0443 FIRE: 17 23:02:49 -7166.820351 0.0308 FIRE: 18 23:02:49 -7166.820666 0.0712 FIRE: 19 23:02:49 -7166.820726 0.0667 FIRE: 20 23:02:49 -7166.820833 0.0580 FIRE: 21 23:02:49 -7166.820965 0.0457 FIRE: 22 23:02:49 -7166.821096 0.0307 FIRE: 23 23:02:49 -7166.821205 0.0263 FIRE: 24 23:02:49 -7166.821282 0.0248 FIRE: 25 23:02:49 -7166.821336 0.0232 FIRE: 26 23:02:49 -7166.821389 0.0287 FIRE: 27 23:02:49 -7166.821465 0.0343 FIRE: 28 23:02:49 -7166.821584 0.0340 FIRE: 29 23:02:49 -7166.821746 0.0265 FIRE: 30 23:02:49 -7166.821921 0.0125 FIRE: 31 23:02:49 -7166.822065 0.0124 FIRE: 32 23:02:49 -7166.822179 0.0221 FIRE: 33 23:02:49 -7166.822315 0.0251 FIRE: 34 23:02:49 -7166.822481 0.0172 FIRE: 35 23:02:49 -7166.822595 0.0138 FIRE: 36 23:02:49 -7166.822636 0.0267 FIRE: 37 23:02:49 -7166.822647 0.0233 FIRE: 38 23:02:49 -7166.822664 0.0171 FIRE: 39 23:02:49 -7166.822678 0.0088 FIRE: 40 23:02:49 -7166.822685 0.0041 FIRE: 41 23:02:49 -7166.822683 0.0088 FIRE: 42 23:02:49 -7166.822684 0.0086 FIRE: 43 23:02:49 -7166.822685 0.0081 FIRE: 44 23:02:49 -7166.822686 0.0074 FIRE: 45 23:02:49 -7166.822688 0.0065 FIRE: 46 23:02:49 -7166.822689 0.0054 FIRE: 47 23:02:49 -7166.822691 0.0042 FIRE: 48 23:02:49 -7166.822692 0.0030 FIRE: 49 23:02:49 -7166.822694 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -100.226847 Iterations: 227 Function evaluations: 476 Current VFE: -100.226847023 Energy of Supercell: -7187.61727823 Unrelaxed Cell Volume: 7411.32356243 Current Relaxed Cell Volume: 7141.0389639 Current Relaxation Volume: 270.28459853 Current Cell: [[ 1.71554637e+01 0.00000000e+00 0.00000000e+00] [-8.57773182e+00 1.48570670e+01 0.00000000e+00] [ 1.15561009e-04 6.17824537e-05 2.80172728e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:03:12 -7277.366549 1.4376 FIRE: 1 23:03:12 -7277.452436 0.4483 FIRE: 2 23:03:12 -7277.468154 0.7613 FIRE: 3 23:03:12 -7277.480159 0.5298 FIRE: 4 23:03:12 -7277.492609 0.2404 FIRE: 5 23:03:12 -7277.495691 0.2402 FIRE: 6 23:03:12 -7277.496207 0.2196 FIRE: 7 23:03:12 -7277.497101 0.1809 FIRE: 8 23:03:12 -7277.498148 0.1294 FIRE: 9 23:03:12 -7277.499116 0.0763 FIRE: 10 23:03:12 -7277.499865 0.0611 FIRE: 11 23:03:12 -7277.500410 0.0849 FIRE: 12 23:03:12 -7277.500889 0.1141 FIRE: 13 23:03:12 -7277.501513 0.1259 FIRE: 14 23:03:12 -7277.502382 0.1122 FIRE: 15 23:03:12 -7277.503435 0.0705 FIRE: 16 23:03:12 -7277.504417 0.0525 FIRE: 17 23:03:12 -7277.505062 0.0580 FIRE: 18 23:03:12 -7277.505434 0.0890 FIRE: 19 23:03:12 -7277.505741 0.0702 FIRE: 20 23:03:12 -7277.505888 0.0579 FIRE: 21 23:03:12 -7277.505926 0.0538 FIRE: 22 23:03:12 -7277.505990 0.0459 FIRE: 23 23:03:12 -7277.506064 0.0351 FIRE: 24 23:03:12 -7277.506129 0.0226 FIRE: 25 23:03:12 -7277.506175 0.0163 FIRE: 26 23:03:13 -7277.506204 0.0202 FIRE: 27 23:03:13 -7277.506224 0.0220 FIRE: 28 23:03:13 -7277.506249 0.0218 FIRE: 29 23:03:13 -7277.506283 0.0199 FIRE: 30 23:03:13 -7277.506319 0.0170 FIRE: 31 23:03:13 -7277.506344 0.0135 FIRE: 32 23:03:13 -7277.506343 0.0106 FIRE: 33 23:03:13 -7277.506345 0.0099 FIRE: 34 23:03:13 -7277.506348 0.0085 FIRE: 35 23:03:13 -7277.506351 0.0067 FIRE: 36 23:03:13 -7277.506354 0.0046 FIRE: 37 23:03:13 -7277.506356 0.0029 FIRE: 38 23:03:13 -7277.506358 0.0039 FIRE: 39 23:03:13 -7277.506359 0.0053 FIRE: 40 23:03:13 -7277.506360 0.0061 FIRE: 41 23:03:13 -7277.506361 0.0061 FIRE: 42 23:03:13 -7277.506363 0.0050 FIRE: 43 23:03:13 -7277.506365 0.0030 FIRE: 44 23:03:13 -7277.506366 0.0016 FIRE: 45 23:03:13 -7277.506366 0.0033 FIRE: 46 23:03:13 -7277.506366 0.0031 FIRE: 47 23:03:13 -7277.506367 0.0027 FIRE: 48 23:03:13 -7277.506367 0.0021 FIRE: 49 23:03:13 -7277.506367 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -100.366855 Iterations: 195 Function evaluations: 420 Current VFE: -100.366855105 Energy of Supercell: -7187.61727823 Unrelaxed Cell Volume: 7411.32356243 Current Relaxed Cell Volume: 7140.79383008 Current Relaxation Volume: 270.529732347 Current Cell: [[ 1.71556682e+01 0.00000000e+00 0.00000000e+00] [-8.57783367e+00 1.48572443e+01 0.00000000e+00] [ 1.18018237e-04 6.22194277e-05 2.80156428e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:03:35 -7277.506557 0.0015 FIRE: 1 23:03:35 -7277.506558 0.0005 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -100.366856 Iterations: 255 Function evaluations: 493 Current VFE: -100.366855965 Energy of Supercell: -7187.61727823 Unrelaxed Cell Volume: 7411.32356243 Current Relaxed Cell Volume: 7140.79375994 Current Relaxation Volume: 270.529802486 Current Cell: [[ 1.71556672e+01 0.00000000e+00 0.00000000e+00] [-8.57783357e+00 1.48572450e+01 0.00000000e+00] [-9.87601457e-07 4.99270643e-07 2.80156429e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 23:03:57 -7277.506558 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -100.366856 Iterations: 161 Function evaluations: 355 Step Time Energy fmax FIRE: 0 23:04:13 -7277.506558 0.0006 FIRE: 1 23:04:13 -7277.506558 0.0004 FIRE: 2 23:04:13 -7277.506559 0.0002 FIRE: 3 23:04:13 -7277.506559 0.0003 FIRE: 4 23:04:13 -7277.506559 0.0003 FIRE: 5 23:04:13 -7277.506559 0.0002 FIRE: 6 23:04:13 -7277.506559 0.0002 FIRE: 7 23:04:13 -7277.506559 0.0002 FIRE: 8 23:04:13 -7277.506559 0.0001 FIRE: 9 23:04:13 -7277.506559 0.0001 FIRE: 10 23:04:13 -7277.506559 0.0001 FIRE: 11 23:04:13 -7277.506559 0.0000 FIRE: 12 23:04:13 -7277.506559 0.0000 FIRE: 13 23:04:13 -7277.506559 0.0000 FIRE: 14 23:04:13 -7277.506559 0.0000 FIRE: 15 23:04:13 -7277.506559 0.0000 FIRE: 16 23:04:13 -7277.506559 0.0000 FIRE: 17 23:04:13 -7277.506559 0.0000 FIRE: 18 23:04:13 -7277.506559 0.0000 FIRE: 19 23:04:13 -7277.506559 0.0000 Optimization terminated successfully. Current function value: -100.366857 Iterations: 213 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -100.366857121 Vacancy Formation Energy (unrelaxed): 10.4775762073 Unrelaxed Cell Volume: 7411.32356243 Relaxed Cell Volume: 7140.79375994 Relaxation Volume: 270.529802486 Relaxed Cell Vector: [17.155667953471003, -8.577833794457021, 14.857244550155409, -9.877214376006247e-07, 5.022098789314111e-07, 28.015641583144244] Unrelaxed Cell Vector: [17.071875022020002, -8.535937511010001, 14.784677459302344, 0.0, 0.0, 29.36315359327] Relaxed Cell: [[ 1.71556680e+01 0.00000000e+00 0.00000000e+00] [-8.57783379e+00 1.48572446e+01 0.00000000e+00] [-9.87721438e-07 5.02209879e-07 2.80156416e+01]] Unrelaxed Cell: [[17.07187502 0. 0. ] [-8.53593751 14.78467746 0. ] [ 0. 0. 29.36315359]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [10.477576207351376, 10.47757620730681, 10.477576207300444] Formation Energy By Size: [-29.799281393366527, -59.25692360992889, -100.36685712116468] Relaxation Volume By Size: [98.83208978641915, 170.50533951913258, 270.52980248597305] [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: [10.47757621 10.47757621] Fitting Results: (array([1.04775762e+01, 1.32219867e-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: [-29.79928139 -59.25692361] Fitting Results: (array([ -99.72071786, 8740.17955876]), 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: [ 98.83208979 170.50533952] Fitting Results: (array([ 268.95760564, -21265.68948113]), 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: [10.47757621 10.47757621] Fitting Results: (array([1.04775762e+01, 3.71360726e-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: [ -59.25692361 -100.36685712] Fitting Results: (array([ -170.28611412, 23982.30514945]), 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: [170.50533952 270.52980249] Fitting Results: (array([ 440.65014895, -58351.27883691]), 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: [10.47757621 10.47757621 10.47757621] Fitting Results: (array([1.04775762e+01, 1.04625216e-08]), array([7.51622604e-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: [ -29.79928139 -59.25692361 -100.36685712] Fitting Results: (array([ -131.35501366, 13164.41978897]), array([193.13803738]), 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: [ 98.83208979 170.50533952 270.52980249] Fitting Results: (array([ 345.9269559 , -32030.30071679]), array([1143.37084163]), 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: [10.47757621 10.47757621 10.47757621] Fitting Results: (array([ 1.04775762e+01, -4.72826567e-08, 2.46168496e-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: [ -29.79928139 -59.25692361 -100.36685712] Fitting Results: (array([-2.44265965e+02, 1.05730040e+05, -3.94608525e+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: [ 98.83208979 170.50533952 270.52980249] Fitting Results: (array([ 6.20650396e+02, -2.57251552e+05, 9.60121318e+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: [10.47757621 10.47757621 10.47757621] Fitting Results: (array([ 1.04775762e+01, -1.95492854e-08, 5.77082070e-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: [ -29.79928139 -59.25692361 -100.36685712] Fitting Results: (array([-2.23966128e+02, 6.12733981e+04, -9.25063556e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 98.83208979 170.50533952 270.52980249] Fitting Results: (array([ 5.71258899e+02, -1.49084173e+05, 2.25077054e+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: [10.47757621 10.47757621 10.47757621] Fitting Results: (array([ 1.04775762e+01, -1.03958696e-08, 1.87007569e-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: [ -29.79928139 -59.25692361 -100.36685712] Fitting Results: (array([-2.10747924e+02, 4.66004568e+04, -2.99773456e+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: [ 98.83208979 170.50533952 270.52980249] Fitting Results: (array([ 5.39097708e+02, -1.13383464e+05, 7.29378277e+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: [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([10.477576207245598, 10.477576207289616]) list([10.477576207265331]) list([10.477576207335764]) list([10.4775762073231]) list([10.47757620731486])] Formation Energy Fits By Size: [list([-99.72071786344861, -170.28611411665236]) list([-131.35501365634804]) list([-244.265965027269]) list([-223.966128371205]) list([-210.74792389486524])] Relaxation Volume Fits By Size: [list([268.95760563549715, 440.65014894926077]) list([345.9269558979667]) list([620.6503959717545]) list([571.258898589277]) list([539.0977081888036])] [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" 10.477576207289616 "source-unit" "eV" "source-std-uncert-value" 1.1559277491076939e-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" 2.43883928886 "source-unit" "angstrom" } "host-b" { "source-value" 2.43883928886 "source-unit" "angstrom" } "host-c" { "source-value" 4.19473622761 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 10.47757620733463 "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" 2.43883928886 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.43883928886 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.19473622761 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -170.28611411665236 "source-unit" "eV" "source-std-uncert-value" 73.97985091061665 } "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" 2.43883928886 "source-unit" "angstrom" } "host-b" { "source-value" 2.43883928886 "source-unit" "angstrom" } "host-c" { "source-value" 4.19473622761 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 10.47757620733463 "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" 2.43883928886 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.43883928886 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.19473622761 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 440.65014894926077 "source-unit" "angstrom^3" "source-std-uncert-value" 180.00024702263104 } "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" 2.43883928886 "source-unit" "angstrom" } "host-b" { "source-value" 2.43883928886 "source-unit" "angstrom" } "host-c" { "source-value" 4.19473622761 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]