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: Mg hcp IMD_EAM_Schopf_MgZn__MO_710767216198_002 [3.0595247031799997, 5.17380035423] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.29762352 0. 0. ] [-7.64881176 13.24813058 0. ] [ 0. 0. 25.86900177]] Unrelaxed Cell Vector: [15.297623515899998, -7.648811757949999, 13.24813058229962, 0.0, 0.0, 25.86900177115] Unrelaxed Cell Energy: -334.881150327 Energy of Unrelaxed Cell With Vacancy: -334.881150327 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:06 -332.544748 0.1605 FIRE: 1 22:31:06 -332.547064 0.1531 FIRE: 2 22:31:06 -332.551267 0.1387 FIRE: 3 22:31:06 -332.556589 0.1180 FIRE: 4 22:31:06 -332.562084 0.0922 FIRE: 5 22:31:06 -332.566834 0.0628 FIRE: 6 22:31:06 -332.570156 0.0324 FIRE: 7 22:31:07 -332.571798 0.0294 FIRE: 8 22:31:07 -332.572025 0.0290 FIRE: 9 22:31:07 -332.572092 0.0283 FIRE: 10 22:31:07 -332.572222 0.0269 FIRE: 11 22:31:07 -332.572405 0.0249 FIRE: 12 22:31:07 -332.572629 0.0230 FIRE: 13 22:31:07 -332.572879 0.0212 FIRE: 14 22:31:07 -332.573137 0.0192 FIRE: 15 22:31:07 -332.573388 0.0169 FIRE: 16 22:31:07 -332.573637 0.0141 FIRE: 17 22:31:07 -332.573859 0.0107 FIRE: 18 22:31:07 -332.574022 0.0067 FIRE: 19 22:31:07 -332.574104 0.0088 FIRE: 20 22:31:07 -332.574107 0.0129 FIRE: 21 22:31:07 -332.574111 0.0127 FIRE: 22 22:31:07 -332.574119 0.0124 FIRE: 23 22:31:07 -332.574132 0.0120 FIRE: 24 22:31:07 -332.574147 0.0114 FIRE: 25 22:31:07 -332.574165 0.0106 FIRE: 26 22:31:07 -332.574185 0.0098 FIRE: 27 22:31:07 -332.574206 0.0088 FIRE: 28 22:31:07 -332.574229 0.0077 FIRE: 29 22:31:07 -332.574254 0.0063 FIRE: 30 22:31:07 -332.574279 0.0048 FIRE: 31 22:31:07 -332.574303 0.0033 FIRE: 32 22:31:07 -332.574323 0.0030 FIRE: 33 22:31:07 -332.574339 0.0027 FIRE: 34 22:31:07 -332.574351 0.0035 FIRE: 35 22:31:07 -332.574363 0.0045 FIRE: 36 22:31:07 -332.574376 0.0049 FIRE: 37 22:31:07 -332.574393 0.0047 FIRE: 38 22:31:07 -332.574410 0.0040 FIRE: 39 22:31:07 -332.574423 0.0029 FIRE: 40 22:31:07 -332.574425 0.0023 FIRE: 41 22:31:07 -332.574425 0.0022 FIRE: 42 22:31:07 -332.574426 0.0020 FIRE: 43 22:31:07 -332.574428 0.0018 FIRE: 44 22:31:07 -332.574430 0.0016 FIRE: 45 22:31:07 -332.574432 0.0014 FIRE: 46 22:31:07 -332.574434 0.0012 FIRE: 47 22:31:07 -332.574435 0.0011 FIRE: 48 22:31:07 -332.574437 0.0010 FIRE: 49 22:31:07 -332.574438 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.041763 Iterations: 190 Function evaluations: 410 Current VFE: -0.0417627501988 Energy of Supercell: -334.881150327 Unrelaxed Cell Volume: 5242.7390176 Current Relaxed Cell Volume: 5397.21725402 Current Relaxation Volume: -154.478236422 Current Cell: [[ 1.55435541e+01 0.00000000e+00 0.00000000e+00] [-7.77177735e+00 1.34611126e+01 0.00000000e+00] [ 7.84554711e-05 -1.15875022e-04 2.57951831e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:17 -333.583388 0.0557 FIRE: 1 22:31:17 -333.583644 0.0532 FIRE: 2 22:31:17 -333.584108 0.0484 FIRE: 3 22:31:17 -333.584699 0.0414 FIRE: 4 22:31:17 -333.585315 0.0327 FIRE: 5 22:31:17 -333.585856 0.0227 FIRE: 6 22:31:17 -333.586247 0.0120 FIRE: 7 22:31:17 -333.586459 0.0107 FIRE: 8 22:31:17 -333.586520 0.0103 FIRE: 9 22:31:17 -333.586528 0.0102 FIRE: 10 22:31:17 -333.586543 0.0099 FIRE: 11 22:31:17 -333.586564 0.0094 FIRE: 12 22:31:17 -333.586590 0.0089 FIRE: 13 22:31:17 -333.586620 0.0081 FIRE: 14 22:31:17 -333.586651 0.0073 FIRE: 15 22:31:17 -333.586681 0.0064 FIRE: 16 22:31:17 -333.586713 0.0053 FIRE: 17 22:31:17 -333.586742 0.0040 FIRE: 18 22:31:17 -333.586766 0.0025 FIRE: 19 22:31:17 -333.586782 0.0032 FIRE: 20 22:31:17 -333.586790 0.0046 FIRE: 21 22:31:17 -333.586792 0.0055 FIRE: 22 22:31:17 -333.586793 0.0054 FIRE: 23 22:31:17 -333.586795 0.0053 FIRE: 24 22:31:17 -333.586798 0.0051 FIRE: 25 22:31:17 -333.586801 0.0048 FIRE: 26 22:31:17 -333.586805 0.0045 FIRE: 27 22:31:17 -333.586809 0.0041 FIRE: 28 22:31:17 -333.586813 0.0037 FIRE: 29 22:31:17 -333.586818 0.0031 FIRE: 30 22:31:17 -333.586823 0.0025 FIRE: 31 22:31:18 -333.586827 0.0018 FIRE: 32 22:31:18 -333.586831 0.0011 FIRE: 33 22:31:18 -333.586834 0.0011 FIRE: 34 22:31:18 -333.586836 0.0015 FIRE: 35 22:31:18 -333.586837 0.0017 FIRE: 36 22:31:18 -333.586839 0.0018 FIRE: 37 22:31:18 -333.586842 0.0020 FIRE: 38 22:31:18 -333.586846 0.0018 FIRE: 39 22:31:18 -333.586850 0.0013 FIRE: 40 22:31:18 -333.586853 0.0005 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.045233 Iterations: 175 Function evaluations: 388 Current VFE: -0.0452329706109 Energy of Supercell: -334.881150327 Unrelaxed Cell Volume: 5242.7390176 Current Relaxed Cell Volume: 5397.58651987 Current Relaxation Volume: -154.847502271 Current Cell: [[ 1.55441614e+01 0.00000000e+00 0.00000000e+00] [-7.77208056e+00 1.34616384e+01 0.00000000e+00] [ 7.97400752e-05 -1.16678697e-04 2.57949325e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:27 -333.586859 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.045233 Iterations: 284 Function evaluations: 535 Step Time Energy fmax FIRE: 0 22:31:41 -333.586859 0.0005 FIRE: 1 22:31:41 -333.586859 0.0004 FIRE: 2 22:31:41 -333.586859 0.0004 FIRE: 3 22:31:41 -333.586859 0.0004 FIRE: 4 22:31:41 -333.586860 0.0004 FIRE: 5 22:31:41 -333.586860 0.0003 FIRE: 6 22:31:41 -333.586860 0.0003 FIRE: 7 22:31:41 -333.586860 0.0002 FIRE: 8 22:31:41 -333.586861 0.0002 FIRE: 9 22:31:41 -333.586861 0.0002 FIRE: 10 22:31:41 -333.586861 0.0002 FIRE: 11 22:31:41 -333.586862 0.0001 FIRE: 12 22:31:41 -333.586862 0.0002 FIRE: 13 22:31:41 -333.586862 0.0002 FIRE: 14 22:31:41 -333.586862 0.0002 FIRE: 15 22:31:41 -333.586862 0.0002 FIRE: 16 22:31:41 -333.586862 0.0002 FIRE: 17 22:31:41 -333.586862 0.0001 FIRE: 18 22:31:41 -333.586862 0.0001 FIRE: 19 22:31:41 -333.586862 0.0001 Optimization terminated successfully. Current function value: -0.045236 Iterations: 345 Function evaluations: 653 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.045236224216 Vacancy Formation Energy (unrelaxed): 0.996877494232 Unrelaxed Cell Volume: 5242.7390176 Relaxed Cell Volume: 5397.58651987 Relaxation Volume: -154.847502271 Relaxed Cell Vector: [15.544156908843398, -7.772078199343795, 13.461635581037731, -1.9031477596338496e-07, 4.739356013293097e-08, 25.79493860540884] Unrelaxed Cell Vector: [15.297623515899998, -7.648811757949999, 13.24813058229962, 0.0, 0.0, 25.86900177115] Relaxed Cell: [[ 1.55441569e+01 0.00000000e+00 0.00000000e+00] [-7.77207820e+00 1.34616356e+01 0.00000000e+00] [-1.90314776e-07 4.73935601e-08 2.57949386e+01]] Unrelaxed Cell: [[15.29762352 0. 0. ] [-7.64881176 13.24813058 0. ] [ 0. 0. 25.86900177]] Supercell Size: 6 Unrelaxed Cell: [[18.35714822 0. 0. ] [-9.17857411 15.8977567 0. ] [ 0. 0. 31.04280213]] Unrelaxed Cell Vector: [18.35714821908, -9.17857410954, 15.897756698759544, 0.0, 0.0, 31.04280212538] Unrelaxed Cell Energy: -578.674627765 Energy of Unrelaxed Cell With Vacancy: -578.674627765 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:58 -576.338226 0.1605 FIRE: 1 22:31:58 -576.340542 0.1531 FIRE: 2 22:31:58 -576.344749 0.1387 FIRE: 3 22:31:58 -576.350085 0.1180 FIRE: 4 22:31:58 -576.355614 0.0922 FIRE: 5 22:31:58 -576.360428 0.0629 FIRE: 6 22:31:58 -576.363859 0.0330 FIRE: 7 22:31:58 -576.365668 0.0335 FIRE: 8 22:31:58 -576.366132 0.0304 FIRE: 9 22:31:58 -576.366205 0.0300 FIRE: 10 22:31:58 -576.366345 0.0291 FIRE: 11 22:31:58 -576.366543 0.0279 FIRE: 12 22:31:58 -576.366787 0.0263 FIRE: 13 22:31:58 -576.367061 0.0244 FIRE: 14 22:31:58 -576.367347 0.0222 FIRE: 15 22:31:58 -576.367628 0.0196 FIRE: 16 22:31:58 -576.367915 0.0166 FIRE: 17 22:31:58 -576.368182 0.0131 FIRE: 18 22:31:58 -576.368399 0.0090 FIRE: 19 22:31:58 -576.368542 0.0103 FIRE: 20 22:31:58 -576.368611 0.0147 FIRE: 21 22:31:58 -576.368633 0.0174 FIRE: 22 22:31:58 -576.368641 0.0172 FIRE: 23 22:31:58 -576.368658 0.0167 FIRE: 24 22:31:58 -576.368681 0.0160 FIRE: 25 22:31:58 -576.368711 0.0151 FIRE: 26 22:31:58 -576.368744 0.0140 FIRE: 27 22:31:58 -576.368781 0.0127 FIRE: 28 22:31:58 -576.368817 0.0112 FIRE: 29 22:31:58 -576.368857 0.0095 FIRE: 30 22:31:58 -576.368896 0.0075 FIRE: 31 22:31:58 -576.368931 0.0053 FIRE: 32 22:31:58 -576.368959 0.0032 FIRE: 33 22:31:58 -576.368977 0.0034 FIRE: 34 22:31:58 -576.368987 0.0041 FIRE: 35 22:31:58 -576.368992 0.0052 FIRE: 36 22:31:58 -576.368994 0.0051 FIRE: 37 22:31:58 -576.368996 0.0049 FIRE: 38 22:31:58 -576.369000 0.0046 FIRE: 39 22:31:58 -576.369005 0.0043 FIRE: 40 22:31:58 -576.369011 0.0039 FIRE: 41 22:31:59 -576.369017 0.0034 FIRE: 42 22:31:59 -576.369023 0.0031 FIRE: 43 22:31:59 -576.369030 0.0027 FIRE: 44 22:31:59 -576.369037 0.0023 FIRE: 45 22:31:59 -576.369044 0.0018 FIRE: 46 22:31:59 -576.369050 0.0012 FIRE: 47 22:31:59 -576.369054 0.0013 FIRE: 48 22:31:59 -576.369058 0.0020 FIRE: 49 22:31:59 -576.369060 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.781553 Iterations: 192 Function evaluations: 419 Current VFE: -0.781553335717 Energy of Supercell: -578.674627765 Unrelaxed Cell Volume: 9059.45302241 Current Relaxed Cell Volume: 9327.3249266 Current Relaxation Volume: -267.87190419 Current Cell: [[ 1.86528240e+01 0.00000000e+00 0.00000000e+00] [-9.32641205e+00 1.61538189e+01 0.00000000e+00] [-1.17077477e-04 7.88222232e-05 3.09554630e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:13 -578.116656 0.0536 FIRE: 1 22:32:13 -578.116894 0.0513 FIRE: 2 22:32:13 -578.117327 0.0467 FIRE: 3 22:32:13 -578.117883 0.0401 FIRE: 4 22:32:13 -578.118468 0.0319 FIRE: 5 22:32:13 -578.118992 0.0224 FIRE: 6 22:32:13 -578.119385 0.0123 FIRE: 7 22:32:13 -578.119614 0.0105 FIRE: 8 22:32:13 -578.119704 0.0102 FIRE: 9 22:32:13 -578.119711 0.0101 FIRE: 10 22:32:13 -578.119725 0.0098 FIRE: 11 22:32:14 -578.119745 0.0095 FIRE: 12 22:32:14 -578.119769 0.0089 FIRE: 13 22:32:14 -578.119796 0.0083 FIRE: 14 22:32:14 -578.119826 0.0076 FIRE: 15 22:32:14 -578.119855 0.0068 FIRE: 16 22:32:14 -578.119886 0.0058 FIRE: 17 22:32:14 -578.119916 0.0047 FIRE: 18 22:32:14 -578.119942 0.0034 FIRE: 19 22:32:14 -578.119963 0.0033 FIRE: 20 22:32:14 -578.119977 0.0046 FIRE: 21 22:32:14 -578.119986 0.0055 FIRE: 22 22:32:14 -578.119995 0.0058 FIRE: 23 22:32:14 -578.120006 0.0053 FIRE: 24 22:32:14 -578.120019 0.0040 FIRE: 25 22:32:14 -578.120032 0.0023 FIRE: 26 22:32:14 -578.120035 0.0017 FIRE: 27 22:32:14 -578.120036 0.0017 FIRE: 28 22:32:14 -578.120038 0.0016 FIRE: 29 22:32:14 -578.120040 0.0015 FIRE: 30 22:32:14 -578.120042 0.0014 FIRE: 31 22:32:14 -578.120045 0.0013 FIRE: 32 22:32:14 -578.120047 0.0012 FIRE: 33 22:32:14 -578.120050 0.0011 FIRE: 34 22:32:14 -578.120053 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.784953 Iterations: 171 Function evaluations: 382 Current VFE: -0.784953169735 Energy of Supercell: -578.674627765 Unrelaxed Cell Volume: 9059.45302241 Current Relaxed Cell Volume: 9327.69691346 Current Relaxation Volume: -268.243891053 Current Cell: [[ 1.86532510e+01 0.00000000e+00 0.00000000e+00] [-9.32662554e+00 1.61541889e+01 0.00000000e+00] [-1.16776086e-04 8.06822173e-05 3.09552800e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:28 -578.120056 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.784953 Iterations: 252 Function evaluations: 484 Step Time Energy fmax FIRE: 0 22:32:45 -578.120056 0.0009 FIRE: 1 22:32:45 -578.120057 0.0009 FIRE: 2 22:32:45 -578.120057 0.0008 FIRE: 3 22:32:45 -578.120058 0.0008 FIRE: 4 22:32:45 -578.120059 0.0007 FIRE: 5 22:32:45 -578.120060 0.0006 FIRE: 6 22:32:45 -578.120061 0.0006 FIRE: 7 22:32:45 -578.120063 0.0005 FIRE: 8 22:32:45 -578.120064 0.0004 FIRE: 9 22:32:45 -578.120065 0.0003 FIRE: 10 22:32:45 -578.120066 0.0003 FIRE: 11 22:32:45 -578.120067 0.0003 FIRE: 12 22:32:45 -578.120067 0.0003 FIRE: 13 22:32:45 -578.120067 0.0003 FIRE: 14 22:32:45 -578.120068 0.0004 FIRE: 15 22:32:45 -578.120068 0.0004 FIRE: 16 22:32:45 -578.120068 0.0003 FIRE: 17 22:32:45 -578.120068 0.0002 FIRE: 18 22:32:45 -578.120068 0.0002 FIRE: 19 22:32:45 -578.120068 0.0002 Optimization terminated successfully. Current function value: -0.784965 Iterations: 304 Function evaluations: 630 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -0.784965295558 Vacancy Formation Energy (unrelaxed): 0.996877494231 Unrelaxed Cell Volume: 9059.45302241 Relaxed Cell Volume: 9327.69691346 Relaxation Volume: -268.243891053 Relaxed Cell Vector: [18.6532451164571, -9.326622105991236, 16.154183797658092, 4.4581001104466016e-07, 6.484473180746479e-07, 30.95529034365559] Unrelaxed Cell Vector: [18.35714821908, -9.17857410954, 15.897756698759544, 0.0, 0.0, 31.04280212538] Relaxed Cell: [[ 1.86532451e+01 0.00000000e+00 0.00000000e+00] [-9.32662211e+00 1.61541838e+01 0.00000000e+00] [ 4.45810011e-07 6.48447318e-07 3.09552903e+01]] Unrelaxed Cell: [[18.35714822 0. 0. ] [-9.17857411 15.8977567 0. ] [ 0. 0. 31.04280213]] Supercell Size: 7 Unrelaxed Cell: [[ 21.41667292 0. 0. ] [-10.70833646 18.54738282 0. ] [ 0. 0. 36.21660248]] Unrelaxed Cell Vector: [21.41667292226, -10.70833646113, 18.547382815219468, 0.0, 0.0, 36.21660247961] Unrelaxed Cell Energy: -918.913876497 Energy of Unrelaxed Cell With Vacancy: -918.913876497 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:11 -916.577474 0.1605 FIRE: 1 22:33:11 -916.579791 0.1531 FIRE: 2 22:33:11 -916.583998 0.1387 FIRE: 3 22:33:11 -916.589334 0.1180 FIRE: 4 22:33:11 -916.594864 0.0922 FIRE: 5 22:33:11 -916.599684 0.0629 FIRE: 6 22:33:11 -916.603129 0.0332 FIRE: 7 22:33:11 -916.604966 0.0339 FIRE: 8 22:33:11 -916.605491 0.0312 FIRE: 9 22:33:11 -916.605566 0.0308 FIRE: 10 22:33:11 -916.605712 0.0300 FIRE: 11 22:33:11 -916.605919 0.0288 FIRE: 12 22:33:11 -916.606174 0.0272 FIRE: 13 22:33:11 -916.606461 0.0254 FIRE: 14 22:33:11 -916.606763 0.0232 FIRE: 15 22:33:11 -916.607062 0.0208 FIRE: 16 22:33:11 -916.607371 0.0178 FIRE: 17 22:33:11 -916.607665 0.0144 FIRE: 18 22:33:11 -916.607916 0.0105 FIRE: 19 22:33:12 -916.608100 0.0105 FIRE: 20 22:33:12 -916.608215 0.0150 FIRE: 21 22:33:12 -916.608285 0.0179 FIRE: 22 22:33:12 -916.608351 0.0185 FIRE: 23 22:33:12 -916.608442 0.0167 FIRE: 24 22:33:12 -916.608555 0.0123 FIRE: 25 22:33:12 -916.608642 0.0064 FIRE: 26 22:33:12 -916.608635 0.0057 FIRE: 27 22:33:12 -916.608643 0.0055 FIRE: 28 22:33:12 -916.608659 0.0053 FIRE: 29 22:33:12 -916.608680 0.0048 FIRE: 30 22:33:12 -916.608705 0.0043 FIRE: 31 22:33:12 -916.608731 0.0037 FIRE: 32 22:33:12 -916.608757 0.0033 FIRE: 33 22:33:12 -916.608781 0.0032 FIRE: 34 22:33:12 -916.608804 0.0029 FIRE: 35 22:33:12 -916.608824 0.0031 FIRE: 36 22:33:12 -916.608840 0.0029 FIRE: 37 22:33:12 -916.608851 0.0022 FIRE: 38 22:33:12 -916.608856 0.0016 FIRE: 39 22:33:12 -916.608856 0.0016 FIRE: 40 22:33:12 -916.608857 0.0015 FIRE: 41 22:33:12 -916.608858 0.0014 FIRE: 42 22:33:12 -916.608859 0.0013 FIRE: 43 22:33:13 -916.608861 0.0012 FIRE: 44 22:33:13 -916.608862 0.0010 FIRE: 45 22:33:13 -916.608864 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.812853 Iterations: 220 Function evaluations: 452 Current VFE: -1.81285260865 Energy of Supercell: -918.913876497 Unrelaxed Cell Volume: 14386.0758643 Current Relaxed Cell Volume: 14812.1841348 Current Relaxation Volume: -426.108270507 Current Cell: [[ 2.17619569e+01 0.00000000e+00 0.00000000e+00] [-1.08809787e+01 1.88464073e+01 0.00000000e+00] [-1.34960832e-04 1.18282653e-04 3.61154128e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:41 -919.387205 0.0573 FIRE: 1 22:33:41 -919.387476 0.0548 FIRE: 2 22:33:41 -919.387970 0.0499 FIRE: 3 22:33:41 -919.388604 0.0428 FIRE: 4 22:33:41 -919.389271 0.0340 FIRE: 5 22:33:41 -919.389868 0.0239 FIRE: 6 22:33:41 -919.390316 0.0131 FIRE: 7 22:33:41 -919.390582 0.0117 FIRE: 8 22:33:41 -919.390696 0.0115 FIRE: 9 22:33:41 -919.390695 0.0151 FIRE: 10 22:33:41 -919.390709 0.0148 FIRE: 11 22:33:41 -919.390737 0.0141 FIRE: 12 22:33:41 -919.390775 0.0131 FIRE: 13 22:33:41 -919.390822 0.0118 FIRE: 14 22:33:41 -919.390873 0.0102 FIRE: 15 22:33:41 -919.390924 0.0084 FIRE: 16 22:33:41 -919.390973 0.0064 FIRE: 17 22:33:41 -919.391019 0.0047 FIRE: 18 22:33:41 -919.391056 0.0029 FIRE: 19 22:33:41 -919.391079 0.0027 FIRE: 20 22:33:42 -919.391085 0.0044 FIRE: 21 22:33:42 -919.391086 0.0044 FIRE: 22 22:33:42 -919.391087 0.0043 FIRE: 23 22:33:42 -919.391089 0.0042 FIRE: 24 22:33:42 -919.391091 0.0040 FIRE: 25 22:33:42 -919.391094 0.0038 FIRE: 26 22:33:42 -919.391097 0.0036 FIRE: 27 22:33:42 -919.391100 0.0033 FIRE: 28 22:33:42 -919.391104 0.0030 FIRE: 29 22:33:42 -919.391108 0.0026 FIRE: 30 22:33:42 -919.391113 0.0022 FIRE: 31 22:33:42 -919.391118 0.0017 FIRE: 32 22:33:42 -919.391123 0.0012 FIRE: 33 22:33:42 -919.391128 0.0014 FIRE: 34 22:33:42 -919.391133 0.0016 FIRE: 35 22:33:42 -919.391138 0.0017 FIRE: 36 22:33:42 -919.391144 0.0017 FIRE: 37 22:33:42 -919.391150 0.0015 FIRE: 38 22:33:42 -919.391157 0.0012 FIRE: 39 22:33:42 -919.391162 0.0006 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.816813 Iterations: 181 Function evaluations: 399 Current VFE: -1.81681260801 Energy of Supercell: -918.913876497 Unrelaxed Cell Volume: 14386.0758643 Current Relaxed Cell Volume: 14812.5919189 Current Relaxation Volume: -426.516054626 Current Cell: [[ 2.17622861e+01 0.00000000e+00 0.00000000e+00] [-1.08811425e+01 1.88466936e+01 0.00000000e+00] [-1.33809956e-04 1.21296974e-04 3.61153122e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:07 -919.391165 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.816813 Iterations: 250 Function evaluations: 491 Step Time Energy fmax FIRE: 0 22:34:35 -919.391165 0.0006 FIRE: 1 22:34:35 -919.391165 0.0006 FIRE: 2 22:34:35 -919.391165 0.0006 FIRE: 3 22:34:35 -919.391165 0.0005 FIRE: 4 22:34:35 -919.391166 0.0004 FIRE: 5 22:34:35 -919.391167 0.0004 FIRE: 6 22:34:35 -919.391167 0.0004 FIRE: 7 22:34:35 -919.391168 0.0004 FIRE: 8 22:34:35 -919.391169 0.0004 FIRE: 9 22:34:35 -919.391170 0.0004 FIRE: 10 22:34:35 -919.391171 0.0004 FIRE: 11 22:34:35 -919.391172 0.0004 FIRE: 12 22:34:35 -919.391173 0.0003 FIRE: 13 22:34:35 -919.391174 0.0002 FIRE: 14 22:34:35 -919.391175 0.0002 FIRE: 15 22:34:35 -919.391176 0.0001 FIRE: 16 22:34:35 -919.391177 0.0001 FIRE: 17 22:34:35 -919.391177 0.0001 FIRE: 18 22:34:35 -919.391177 0.0001 FIRE: 19 22:34:35 -919.391177 0.0001 Optimization terminated successfully. Current function value: -1.816825 Iterations: 296 Function evaluations: 614 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -1.81682521845 Vacancy Formation Energy (unrelaxed): 0.996877494231 Unrelaxed Cell Volume: 14386.0758643 Relaxed Cell Volume: 14812.5919189 Relaxation Volume: -426.516054626 Relaxed Cell Vector: [21.762288586632252, -10.881144221409453, 18.846694955731405, 3.5383040644026277e-07, -6.05614474013589e-08, 36.11530214337502] Unrelaxed Cell Vector: [21.41667292226, -10.70833646113, 18.547382815219468, 0.0, 0.0, 36.21660247961] Relaxed Cell: [[ 2.17622886e+01 0.00000000e+00 0.00000000e+00] [-1.08811442e+01 1.88466950e+01 0.00000000e+00] [ 3.53830406e-07 -6.05614474e-08 3.61153021e+01]] Unrelaxed Cell: [[ 21.41667292 0. 0. ] [-10.70833646 18.54738282 0. ] [ 0. 0. 36.21660248]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.9968774942320238, 0.9968774942309437, 0.9968774942309437] Formation Energy By Size: [-0.04523622421601203, -0.7849652955582087, -1.8168252184468656] Relaxation Volume By Size: [-154.84750227094173, -268.24389105271257, -426.51605462598855] [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: [0.99687749 0.99687749] Fitting Results: (array([9.96877494e-01, 3.20459322e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-0.04523622 -0.7849653 ] Fitting Results: (array([ -1.80107666, 219.48005413]), 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: [-154.84750227 -268.24389105] Fitting Results: (array([ -424.00816136, 33645.0823858 ]), 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: [0.99687749 0.99687749] Fitting Results: (array([9.96877494e-01, 4.07983195e-19]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.7849653 -1.81682522] Fitting Results: (array([ -3.57179958, 601.95620446]), 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: [-268.24389105 -426.51605463] Fitting Results: (array([ -695.70335645, 92331.24452612]), 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: [0.99687749 0.99687749 0.99687749] Fitting Results: (array([9.96877494e-01, 2.27413986e-10]), array([8.53527265e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.04523622 -0.7849653 -1.81682522] Fitting Results: (array([ -2.59488744, 330.49910862]), array([0.12161453]), 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: [-154.84750227 -268.24389105 -426.51605463] Fitting Results: (array([ -545.80845759, 50679.56212112]), array([2863.17676286]), 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: [0.99687749 0.99687749 0.99687749] Fitting Results: (array([ 9.96877494e-01, -1.71850390e-09, 8.29547494e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-0.04523622 -0.7849653 -1.81682522] Fitting Results: (array([-5.42820263e+00, 2.65328159e+03, -9.90205392e+03]), 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: [-154.84750227 -268.24389105 -426.51605463] Fitting Results: (array([-9.80545093e+02, 4.07081364e+05, -1.51934582e+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: [0.99687749 0.99687749 0.99687749] Fitting Results: (array([ 9.96877494e-01, -7.83934732e-10, 1.94467201e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-0.04523622 -0.7849653 -1.81682522] Fitting Results: (array([-4.91881152e+00, 1.53771504e+03, -2.32129532e+04]), 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: [-154.84750227 -268.24389105 -426.51605463] Fitting Results: (array([-9.02385423e+02, 2.35911687e+05, -3.56173616e+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: [0.99687749 0.99687749 0.99687749] Fitting Results: (array([ 9.96877494e-01, -4.75479614e-10, 6.30184863e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-0.04523622 -0.7849653 -1.81682522] Fitting Results: (array([-4.58712235e+00, 1.16952164e+03, -7.52232337e+04]), 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: [-154.84750227 -268.24389105 -426.51605463] Fitting Results: (array([-8.51491886e+02, 1.79417032e+05, -1.15420606e+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([0.9968774942294604, 0.9968774942309437]) list([0.9968774942301254]) list([0.9968774942324986]) list([0.9968774942320718]) list([0.9968774942317944])] Formation Energy Fits By Size: [list([-1.8010766572919947, -3.571799575485841]) list([-2.5948874418359416]) list([-5.428202634882611]) list([-4.918811518116196]) list([-4.5871223496795555])] Relaxation Volume Fits By Size: [list([-424.0081613573427, -695.7033564514027]) list([-545.808457585748]) list([-980.5450932435617]) list([-902.3854232991525]) list([-851.4918857484547])] [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" 0.9968774942309437 "source-unit" "eV" "source-std-uncert-value" 1.2610432349902209e-05 } "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" 3.0595247031799997 "source-unit" "angstrom" } "host-b" { "source-value" 3.0595247031799997 "source-unit" "angstrom" } "host-c" { "source-value" 5.17380035423 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3395246013084885 "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" 3.0595247031799997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0595247031799997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.17380035423 "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" [ "Mg" ] } } { "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" -3.571799575485841 "source-unit" "eV" "source-std-uncert-value" 1.856403059439601 } "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" 3.0595247031799997 "source-unit" "angstrom" } "host-b" { "source-value" 3.0595247031799997 "source-unit" "angstrom" } "host-c" { "source-value" 5.17380035423 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3395246013084885 "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" 3.0595247031799997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0595247031799997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.17380035423 "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" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -695.7033564514027 "source-unit" "angstrom^3" "source-std-uncert-value" 284.8417367953245 } "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" 3.0595247031799997 "source-unit" "angstrom" } "host-b" { "source-value" 3.0595247031799997 "source-unit" "angstrom" } "host-c" { "source-value" 5.17380035423 "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" [ "Mg" ] } } ]