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: Re hcp EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_001 [2.754272403940558, 4.497708001522109] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.77136202 0. 0. ] [-6.88568101 11.92634935 0. ] [ 0. 0. 22.48854001]] Unrelaxed Cell Vector: [13.77136201970279, -6.885681009851395, 11.926349353774793, 0.0, 0.0, 22.488540007610546] Unrelaxed Cell Energy: -2007.384198078249 Energy of Unrelaxed Cell With Vacancy: -2007.384198078249 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:51:06 -1996.528621 0.160209 FIRE: 1 17:51:06 -1996.534385 0.144226 FIRE: 2 17:51:06 -1996.543931 0.115478 FIRE: 3 17:51:06 -1996.554134 0.076564 FIRE: 4 17:51:06 -1996.562065 0.056936 FIRE: 5 17:51:06 -1996.566297 0.051286 FIRE: 6 17:51:06 -1996.567457 0.054044 FIRE: 7 17:51:06 -1996.567683 0.052202 FIRE: 8 17:51:06 -1996.568109 0.048583 FIRE: 9 17:51:06 -1996.568682 0.043313 FIRE: 10 17:51:06 -1996.569337 0.036577 FIRE: 11 17:51:06 -1996.569997 0.028623 FIRE: 12 17:51:06 -1996.570594 0.019759 FIRE: 13 17:51:06 -1996.571071 0.014297 FIRE: 14 17:51:06 -1996.571426 0.008942 FIRE: 15 17:51:06 -1996.571619 0.015320 FIRE: 16 17:51:06 -1996.571679 0.022021 FIRE: 17 17:51:06 -1996.571693 0.021756 FIRE: 18 17:51:06 -1996.571720 0.021228 FIRE: 19 17:51:06 -1996.571758 0.020448 FIRE: 20 17:51:06 -1996.571807 0.019426 FIRE: 21 17:51:06 -1996.571862 0.018181 FIRE: 22 17:51:06 -1996.571923 0.016731 FIRE: 23 17:51:06 -1996.571985 0.015104 FIRE: 24 17:51:06 -1996.572053 0.013134 FIRE: 25 17:51:06 -1996.572124 0.010803 FIRE: 26 17:51:06 -1996.572192 0.008130 FIRE: 27 17:51:06 -1996.572254 0.005196 FIRE: 28 17:51:06 -1996.572306 0.005673 FIRE: 29 17:51:06 -1996.572350 0.006396 FIRE: 30 17:51:06 -1996.572392 0.006748 FIRE: 31 17:51:06 -1996.572438 0.007122 FIRE: 32 17:51:06 -1996.572491 0.007327 FIRE: 33 17:51:06 -1996.572542 0.006185 FIRE: 34 17:51:06 -1996.572573 0.003643 FIRE: 35 17:51:06 -1996.572561 0.003500 FIRE: 36 17:51:06 -1996.572563 0.003363 FIRE: 37 17:51:06 -1996.572565 0.003096 FIRE: 38 17:51:06 -1996.572568 0.002713 FIRE: 39 17:51:06 -1996.572571 0.002233 FIRE: 40 17:51:06 -1996.572574 0.001686 FIRE: 41 17:51:06 -1996.572577 0.001218 FIRE: 42 17:51:06 -1996.572579 0.000899 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692861 Iterations: 198 Function evaluations: 431 Current VFE: 2.6928613477402905 Energy of Supercell: -2007.384198078249 Unrelaxed Cell Volume: 3693.5644638722424 Current Relaxed Cell Volume: 3688.5875493928093 Current Relaxation Volume: 4.976914479433162 Current Cell: [[ 1.37978143e+01 0.00000000e+00 0.00000000e+00] [-6.89890743e+00 1.19492583e+01 0.00000000e+00] [-5.04882810e-06 1.32190954e-04 2.23722080e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:51:09 -1996.661800 0.021052 FIRE: 1 17:51:09 -1996.661838 0.019861 FIRE: 2 17:51:09 -1996.661906 0.017587 FIRE: 3 17:51:09 -1996.661990 0.014449 FIRE: 4 17:51:09 -1996.662076 0.010781 FIRE: 5 17:51:09 -1996.662151 0.007072 FIRE: 6 17:51:09 -1996.662210 0.004965 FIRE: 7 17:51:09 -1996.662253 0.004482 FIRE: 8 17:51:09 -1996.662284 0.004302 FIRE: 9 17:51:09 -1996.662301 0.005056 FIRE: 10 17:51:09 -1996.662302 0.004964 FIRE: 11 17:51:09 -1996.662303 0.004852 FIRE: 12 17:51:09 -1996.662306 0.004631 FIRE: 13 17:51:09 -1996.662311 0.004305 FIRE: 14 17:51:09 -1996.662316 0.003882 FIRE: 15 17:51:09 -1996.662321 0.003371 FIRE: 16 17:51:09 -1996.662326 0.002784 FIRE: 17 17:51:09 -1996.662330 0.002133 FIRE: 18 17:51:09 -1996.662333 0.001363 FIRE: 19 17:51:09 -1996.662336 0.000713 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692322 Iterations: 184 Function evaluations: 393 Current VFE: 2.6923220334815596 Energy of Supercell: -2007.384198078249 Unrelaxed Cell Volume: 3693.5644638722424 Current Relaxed Cell Volume: 3688.5595897443404 Current Relaxation Volume: 5.004874127901985 Current Cell: [[ 1.37979851e+01 0.00000000e+00 0.00000000e+00] [-6.89899348e+00 1.19494059e+01 0.00000000e+00] [-5.19737611e-06 1.31671546e-04 2.23714852e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:51:11 -1996.662339 0.000663 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.692322 Iterations: 233 Function evaluations: 449 Step Time Energy fmax FIRE: 0 17:51:13 -1996.662339 0.000664 FIRE: 1 17:51:13 -1996.662339 0.000614 FIRE: 2 17:51:13 -1996.662340 0.000525 FIRE: 3 17:51:13 -1996.662340 0.000414 FIRE: 4 17:51:13 -1996.662341 0.000319 FIRE: 5 17:51:13 -1996.662341 0.000356 FIRE: 6 17:51:13 -1996.662341 0.000343 FIRE: 7 17:51:13 -1996.662341 0.000267 FIRE: 8 17:51:13 -1996.662341 0.000181 FIRE: 9 17:51:13 -1996.662341 0.000174 FIRE: 10 17:51:13 -1996.662341 0.000160 FIRE: 11 17:51:13 -1996.662341 0.000143 FIRE: 12 17:51:13 -1996.662341 0.000125 FIRE: 13 17:51:13 -1996.662341 0.000104 FIRE: 14 17:51:13 -1996.662341 0.000081 FIRE: 15 17:51:13 -1996.662341 0.000057 FIRE: 16 17:51:13 -1996.662341 0.000055 FIRE: 17 17:51:13 -1996.662341 0.000079 FIRE: 18 17:51:13 -1996.662341 0.000078 FIRE: 19 17:51:13 -1996.662341 0.000077 FIRE: 20 17:51:13 -1996.662341 0.000074 Optimization terminated successfully. Current function value: 2.692320 Iterations: 264 Function evaluations: 557 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.692320096379035 Vacancy Formation Energy (unrelaxed): 2.8260403095639504 Unrelaxed Cell Volume: 3693.5644638722424 Relaxed Cell Volume: 3688.5595897443404 Relaxation Volume: 5.004874127901985 Relaxed Cell Vector: [13.797979472950349, -6.898989432182642, 11.949400517801362, -8.47934070408525e-06, -4.202205674030002e-08, 22.37150103899352] Unrelaxed Cell Vector: [13.77136201970279, -6.885681009851395, 11.926349353774793, 0.0, 0.0, 22.488540007610546] Relaxed Cell: [[ 1.37979795e+01 0.00000000e+00 0.00000000e+00] [-6.89898943e+00 1.19494005e+01 0.00000000e+00] [-8.47934070e-06 -4.20220567e-08 2.23715010e+01]] Unrelaxed Cell: [[13.77136202 0. 0. ] [-6.88568101 11.92634935 0. ] [ 0. 0. 22.48854001]] Supercell Size: 6 Unrelaxed Cell: [[16.52563442 0. 0. ] [-8.26281721 14.31161922 0. ] [ 0. 0. 26.98624801]] Unrelaxed Cell Vector: [16.52563442364335, -8.262817211821675, 14.31161922452975, 0.0, 0.0, 26.98624800913265] Unrelaxed Cell Energy: -3468.7598942789873 Energy of Unrelaxed Cell With Vacancy: -3468.7598942789873 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:51:16 -3457.904317 0.160209 FIRE: 1 17:51:16 -3457.910089 0.144226 FIRE: 2 17:51:16 -3457.919717 0.115480 FIRE: 3 17:51:16 -3457.930196 0.076586 FIRE: 4 17:51:16 -3457.938749 0.057183 FIRE: 5 17:51:16 -3457.944039 0.052635 FIRE: 6 17:51:16 -3457.946504 0.043573 FIRE: 7 17:51:16 -3457.947287 0.056423 FIRE: 8 17:51:16 -3457.947519 0.054520 FIRE: 9 17:51:16 -3457.947955 0.050782 FIRE: 10 17:51:16 -3457.948542 0.045346 FIRE: 11 17:51:16 -3457.949211 0.038412 FIRE: 12 17:51:16 -3457.949885 0.030350 FIRE: 13 17:51:16 -3457.950491 0.021494 FIRE: 14 17:51:16 -3457.950971 0.012100 FIRE: 15 17:51:16 -3457.951317 0.007421 FIRE: 16 17:51:16 -3457.951484 0.009328 FIRE: 17 17:51:16 -3457.951497 0.018202 FIRE: 18 17:51:16 -3457.951509 0.017934 FIRE: 19 17:51:16 -3457.951534 0.017401 FIRE: 20 17:51:16 -3457.951569 0.016614 FIRE: 21 17:51:16 -3457.951613 0.015585 FIRE: 22 17:51:16 -3457.951664 0.014398 FIRE: 23 17:51:16 -3457.951718 0.013058 FIRE: 24 17:51:16 -3457.951774 0.011556 FIRE: 25 17:51:16 -3457.951835 0.009742 FIRE: 26 17:51:16 -3457.951896 0.007604 FIRE: 27 17:51:16 -3457.951955 0.005165 FIRE: 28 17:51:16 -3457.952006 0.003469 FIRE: 29 17:51:16 -3457.952047 0.004208 FIRE: 30 17:51:16 -3457.952083 0.005108 FIRE: 31 17:51:16 -3457.952119 0.005601 FIRE: 32 17:51:16 -3457.952164 0.006476 FIRE: 33 17:51:16 -3457.952223 0.006362 FIRE: 34 17:51:16 -3457.952290 0.005038 FIRE: 35 17:51:16 -3457.952347 0.002883 FIRE: 36 17:51:16 -3457.952369 0.002439 FIRE: 37 17:51:16 -3457.952370 0.002338 FIRE: 38 17:51:16 -3457.952371 0.002140 FIRE: 39 17:51:16 -3457.952373 0.001854 FIRE: 40 17:51:16 -3457.952375 0.001495 FIRE: 41 17:51:16 -3457.952377 0.001079 FIRE: 42 17:51:16 -3457.952378 0.000730 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.633984 Iterations: 189 Function evaluations: 417 Current VFE: 2.6339839098650373 Energy of Supercell: -3468.7598942789873 Unrelaxed Cell Volume: 6382.4793935712405 Current Relaxed Cell Volume: 6378.519614636184 Current Relaxation Volume: 3.95977893505642 Current Cell: [[ 1.65613606e+01 0.00000000e+00 0.00000000e+00] [-8.28067968e+00 1.43425597e+01 0.00000000e+00] [-7.41801029e-05 1.52984082e-04 2.68532724e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:51:19 -3458.096374 0.019462 FIRE: 1 17:51:19 -3458.096410 0.018435 FIRE: 2 17:51:19 -3458.096477 0.016472 FIRE: 3 17:51:19 -3458.096559 0.013749 FIRE: 4 17:51:19 -3458.096645 0.010540 FIRE: 5 17:51:19 -3458.096722 0.007228 FIRE: 6 17:51:19 -3458.096787 0.005090 FIRE: 7 17:51:19 -3458.096837 0.004568 FIRE: 8 17:51:19 -3458.096878 0.003922 FIRE: 9 17:51:19 -3458.096904 0.004319 FIRE: 10 17:51:19 -3458.096914 0.004434 FIRE: 11 17:51:19 -3458.096916 0.004330 FIRE: 12 17:51:19 -3458.096919 0.004122 FIRE: 13 17:51:19 -3458.096923 0.003818 FIRE: 14 17:51:19 -3458.096928 0.003423 FIRE: 15 17:51:19 -3458.096934 0.002947 FIRE: 16 17:51:19 -3458.096939 0.002403 FIRE: 17 17:51:19 -3458.096943 0.001804 FIRE: 18 17:51:19 -3458.096947 0.001102 FIRE: 19 17:51:19 -3458.096950 0.000876 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.633405 Iterations: 195 Function evaluations: 409 Current VFE: 2.633404925034938 Energy of Supercell: -3468.7598942789873 Unrelaxed Cell Volume: 6382.4793935712405 Current Relaxed Cell Volume: 6378.500273614882 Current Relaxation Volume: 3.9791199563587725 Current Cell: [[ 1.65614928e+01 0.00000000e+00 0.00000000e+00] [-8.28074627e+00 1.43426744e+01 0.00000000e+00] [-7.48859129e-05 1.55446058e-04 2.68527618e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:51:21 -3458.096953 0.000873 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.633405 Iterations: 263 Function evaluations: 503 Step Time Energy fmax FIRE: 0 17:51:25 -3458.096953 0.000874 FIRE: 1 17:51:25 -3458.096953 0.000816 FIRE: 2 17:51:25 -3458.096954 0.000709 FIRE: 3 17:51:25 -3458.096954 0.000585 FIRE: 4 17:51:25 -3458.096955 0.000601 FIRE: 5 17:51:25 -3458.096956 0.000589 FIRE: 6 17:51:25 -3458.096957 0.000537 FIRE: 7 17:51:25 -3458.096957 0.000442 FIRE: 8 17:51:25 -3458.096958 0.000336 FIRE: 9 17:51:25 -3458.096958 0.000189 FIRE: 10 17:51:25 -3458.096959 0.000245 FIRE: 11 17:51:25 -3458.096958 0.000296 FIRE: 12 17:51:25 -3458.096959 0.000288 FIRE: 13 17:51:25 -3458.096959 0.000274 FIRE: 14 17:51:25 -3458.096959 0.000255 FIRE: 15 17:51:25 -3458.096959 0.000232 FIRE: 16 17:51:25 -3458.096959 0.000207 FIRE: 17 17:51:25 -3458.096959 0.000182 FIRE: 18 17:51:25 -3458.096959 0.000176 FIRE: 19 17:51:25 -3458.096959 0.000176 FIRE: 20 17:51:25 -3458.096959 0.000152 Optimization terminated successfully. Current function value: 2.633399 Iterations: 317 Function evaluations: 636 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.6333986674758307 Vacancy Formation Energy (unrelaxed): 2.8260403095609945 Unrelaxed Cell Volume: 6382.4793935712405 Relaxed Cell Volume: 6378.500273614882 Relaxation Volume: 3.9791199563587725 Relaxed Cell Vector: [16.561493382946193, -8.280747902651292, 14.342675064634463, -1.7182424862366127e-08, -1.1898845044556353e-06, 26.852755173765686] Unrelaxed Cell Vector: [16.52563442364335, -8.262817211821675, 14.31161922452975, 0.0, 0.0, 26.98624800913265] Relaxed Cell: [[ 1.65614934e+01 0.00000000e+00 0.00000000e+00] [-8.28074790e+00 1.43426751e+01 0.00000000e+00] [-1.71824249e-08 -1.18988450e-06 2.68527552e+01]] Unrelaxed Cell: [[16.52563442 0. 0. ] [-8.26281721 14.31161922 0. ] [ 0. 0. 26.98624801]] Supercell Size: 7 Unrelaxed Cell: [[19.27990683 0. 0. ] [-9.63995341 16.6968891 0. ] [ 0. 0. 31.48395601]] Unrelaxed Cell Vector: [19.279906827583908, -9.639953413791954, 16.69688909528471, 0.0, 0.0, 31.48395601065476] Unrelaxed Cell Energy: -5508.262239525275 Energy of Unrelaxed Cell With Vacancy: -5508.262239525275 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:51:29 -5497.406662 0.160209 FIRE: 1 17:51:29 -5497.412435 0.144226 FIRE: 2 17:51:29 -5497.422066 0.115480 FIRE: 3 17:51:29 -5497.432571 0.076589 FIRE: 4 17:51:29 -5497.441218 0.057280 FIRE: 5 17:51:29 -5497.446758 0.052943 FIRE: 6 17:51:29 -5497.449713 0.042029 FIRE: 7 17:51:29 -5497.451220 0.056227 FIRE: 8 17:51:29 -5497.451835 0.057058 FIRE: 9 17:51:29 -5497.452076 0.055167 FIRE: 10 17:51:29 -5497.452528 0.051456 FIRE: 11 17:51:29 -5497.453137 0.046068 FIRE: 12 17:51:29 -5497.453831 0.039215 FIRE: 13 17:51:29 -5497.454529 0.031173 FIRE: 14 17:51:29 -5497.455158 0.022286 FIRE: 15 17:51:29 -5497.455659 0.012983 FIRE: 16 17:51:29 -5497.456024 0.010228 FIRE: 17 17:51:29 -5497.456208 0.009785 FIRE: 18 17:51:29 -5497.456227 0.016611 FIRE: 19 17:51:29 -5497.456239 0.016340 FIRE: 20 17:51:29 -5497.456262 0.015801 FIRE: 21 17:51:29 -5497.456295 0.015006 FIRE: 22 17:51:29 -5497.456336 0.013970 FIRE: 23 17:51:29 -5497.456382 0.012711 FIRE: 24 17:51:29 -5497.456431 0.011255 FIRE: 25 17:51:29 -5497.456481 0.009633 FIRE: 26 17:51:29 -5497.456533 0.007689 FIRE: 27 17:51:29 -5497.456585 0.005424 FIRE: 28 17:51:29 -5497.456631 0.002884 FIRE: 29 17:51:29 -5497.456667 0.002126 FIRE: 30 17:51:29 -5497.456694 0.003665 FIRE: 31 17:51:29 -5497.456715 0.004803 FIRE: 32 17:51:29 -5497.456737 0.005987 FIRE: 33 17:51:29 -5497.456769 0.006564 FIRE: 34 17:51:29 -5497.456815 0.006084 FIRE: 35 17:51:29 -5497.456869 0.004483 FIRE: 36 17:51:29 -5497.456915 0.002210 FIRE: 37 17:51:29 -5497.456934 0.002865 FIRE: 38 17:51:29 -5497.456935 0.002756 FIRE: 39 17:51:29 -5497.456937 0.002543 FIRE: 40 17:51:29 -5497.456939 0.002236 FIRE: 41 17:51:29 -5497.456942 0.001848 FIRE: 42 17:51:29 -5497.456945 0.001398 FIRE: 43 17:51:29 -5497.456947 0.000911 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.551491 Iterations: 209 Function evaluations: 447 Current VFE: 2.5514912122189344 Energy of Supercell: -5508.262239525275 Unrelaxed Cell Volume: 10135.140888865442 Current Relaxed Cell Volume: 10132.60747180927 Current Relaxation Volume: 2.533417056172766 Current Cell: [[ 1.93239861e+01 0.00000000e+00 0.00000000e+00] [-9.66199325e+00 1.67350646e+01 0.00000000e+00] [-2.99170443e-06 8.11866972e-05 3.13326487e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:51:33 -5497.681212 0.017943 FIRE: 1 17:51:33 -5497.681246 0.017047 FIRE: 2 17:51:33 -5497.681309 0.015329 FIRE: 3 17:51:33 -5497.681387 0.012938 FIRE: 4 17:51:33 -5497.681468 0.010095 FIRE: 5 17:51:33 -5497.681542 0.007106 FIRE: 6 17:51:33 -5497.681605 0.004960 FIRE: 7 17:51:33 -5497.681654 0.004407 FIRE: 8 17:51:33 -5497.681695 0.003747 FIRE: 9 17:51:33 -5497.681724 0.003695 FIRE: 10 17:51:33 -5497.681737 0.004111 FIRE: 11 17:51:33 -5497.681739 0.004017 FIRE: 12 17:51:33 -5497.681742 0.003830 FIRE: 13 17:51:33 -5497.681746 0.003555 FIRE: 14 17:51:33 -5497.681751 0.003199 FIRE: 15 17:51:33 -5497.681757 0.002769 FIRE: 16 17:51:33 -5497.681762 0.002276 FIRE: 17 17:51:33 -5497.681767 0.001733 FIRE: 18 17:51:33 -5497.681772 0.001096 FIRE: 19 17:51:33 -5497.681776 0.000922 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.550926 Iterations: 179 Function evaluations: 377 Current VFE: 2.5509259480950277 Energy of Supercell: -5508.262239525275 Unrelaxed Cell Volume: 10135.140888865442 Current Relaxed Cell Volume: 10132.593834044712 Current Relaxation Volume: 2.547054820730409 Current Cell: [[ 1.93240853e+01 0.00000000e+00 0.00000000e+00] [-9.66204211e+00 1.67351493e+01 0.00000000e+00] [-3.08326870e-06 8.10332290e-05 3.13322870e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:51:36 -5497.681777 0.000921 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.550926 Iterations: 218 Function evaluations: 433 Step Time Energy fmax FIRE: 0 17:51:39 -5497.681777 0.000921 FIRE: 1 17:51:39 -5497.681777 0.000870 FIRE: 2 17:51:39 -5497.681778 0.000777 FIRE: 3 17:51:39 -5497.681779 0.000727 FIRE: 4 17:51:39 -5497.681780 0.000737 FIRE: 5 17:51:39 -5497.681782 0.000720 FIRE: 6 17:51:39 -5497.681783 0.000665 FIRE: 7 17:51:39 -5497.681784 0.000569 FIRE: 8 17:51:39 -5497.681786 0.000468 FIRE: 9 17:51:39 -5497.681787 0.000346 FIRE: 10 17:51:39 -5497.681788 0.000345 FIRE: 11 17:51:39 -5497.681789 0.000375 FIRE: 12 17:51:39 -5497.681789 0.000330 FIRE: 13 17:51:39 -5497.681789 0.000234 FIRE: 14 17:51:39 -5497.681789 0.000221 FIRE: 15 17:51:39 -5497.681789 0.000198 FIRE: 16 17:51:40 -5497.681789 0.000166 FIRE: 17 17:51:40 -5497.681789 0.000132 FIRE: 18 17:51:40 -5497.681789 0.000142 FIRE: 19 17:51:40 -5497.681789 0.000143 FIRE: 20 17:51:40 -5497.681789 0.000133 Optimization terminated successfully. Current function value: 2.550913 Iterations: 282 Function evaluations: 601 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.5509132644210695 Vacancy Formation Energy (unrelaxed): 2.8260403095500806 Unrelaxed Cell Volume: 10135.140888865442 Relaxed Cell Volume: 10132.593834044712 Relaxation Volume: 2.547054820730409 Relaxed Cell Vector: [19.32409088659353, -9.662043279704637, 16.73515298296192, -2.3364621349964712e-06, 3.9947833980874053e-07, 31.33226922151117] Unrelaxed Cell Vector: [19.279906827583908, -9.639953413791954, 16.69688909528471, 0.0, 0.0, 31.48395601065476] Relaxed Cell: [[ 1.93240909e+01 0.00000000e+00 0.00000000e+00] [-9.66204328e+00 1.67351530e+01 0.00000000e+00] [-2.33646213e-06 3.99478340e-07 3.13322692e+01]] Unrelaxed Cell: [[19.27990683 0. 0. ] [-9.63995341 16.6968891 0. ] [ 0. 0. 31.48395601]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.8260403095639504, 2.8260403095609945, 2.8260403095500806] Formation Energy By Size: [2.692320096379035, 2.6333986674758307, 2.5509132644210695] Relaxation Volume By Size: [5.004874127901985, 3.9791199563587725, 2.547054820730409] [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: [2.82604031 2.82604031] Fitting Results: (array([2.82604031e+00, 8.76919067e-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: [2.6923201 2.63339867] Fitting Results: (array([ 2.55246264, 17.4821822 ]), 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: [5.00487413 3.97911996] Fitting Results: (array([ 2.57011697, 304.3446443 ]), 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: [2.82604031 2.82604031] Fitting Results: (array([2.82604031e+00, 6.36691662e-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: [2.63339867 2.55091326] Fitting Results: (array([ 2.41062313, 48.11951607]), 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: [3.97911996 2.54705482] Fitting Results: (array([1.11416480e-01, 8.35423951e+02]), 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: [2.82604031 2.82604031 2.82604031] Fitting Results: (array([2.82604031e+00, 2.47046648e-09]), array([2.50558748e-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: [2.6923201 2.63339867 2.55091326] Fitting Results: (array([ 2.48887633, 26.37509706]), array([0.00078033]), 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: [5.00487413 3.97911996 2.54705482] Fitting Results: (array([ 1.46788751, 458.49784425]), array([0.23447444]), 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: [2.82604031 2.82604031 2.82604031] Fitting Results: (array([ 2.82604031e+00, 3.58108503e-08, -1.42130519e-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: [2.6923201 2.63339867 2.55091326] Fitting Results: (array([ 2.26192042, 212.4360114 , -793.18025889]), 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: [5.00487413 3.97911996 2.54705482] Fitting Results: (array([-2.46625339e+00, 3.68374916e+03, -1.37492911e+04]), 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: [2.82604031 2.82604031 2.82604031] Fitting Results: (array([ 2.82604031e+00, 1.97984095e-08, -3.33190377e-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: [2.6923201 2.63339867 2.55091326] Fitting Results: (array([ 2.30272397, 123.07623122, -1859.41789175]), 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: [5.00487413 3.97911996 2.54705482] Fitting Results: (array([-1.75894895e+00, 2.13475243e+03, -3.22318635e+04]), 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: [2.82604031 2.82604031 2.82604031] Fitting Results: (array([ 2.82604031e+00, 1.45134939e-08, -1.07972723e-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: [2.6923201 2.63339867 2.55091326] Fitting Results: (array([ 2.32929314e+00, 9.35829824e+01, -6.02557656e+03]), 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: [5.00487413 3.97911996 2.54705482] Fitting Results: (array([-1.29838885e+00, 1.62350513e+03, -1.04449657e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.826040309556935, 2.826040309531518], [2.8260403095455415], [2.826040309504872], [2.826040309512183], [2.826040309516945]] Formation Energy Fits By Size: [[2.5524626387626386, 2.4106231300917123], [2.4888763314411957], [2.261920419388322], [2.3027239719832027], [2.3292931365877427]] Relaxation Volume Fits By Size: [[2.570116973469746, 0.11141647981917703], [1.4678875124007353], [-2.4662533925564114], [-1.7589489479218445], [-1.2983888491088922]] [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" 2.826040309531518 "source-unit" "eV" "source-std-uncert-value" 1.2683673958263875e-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" 2.754272403940558 "source-unit" "angstrom" } "host-b" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "host-c" { "source-value" 4.497708001522109 "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" [ "Re" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.029536792313579 "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" 2.754272403940558 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.497708001522109 "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" [ "Re" ] } } { "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" 2.4106231300917123 "source-unit" "eV" "source-std-uncert-value" 0.14870271124432072 } "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" 2.754272403940558 "source-unit" "angstrom" } "host-b" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "host-c" { "source-value" 4.497708001522109 "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" [ "Re" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.029536792313579 "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" 2.754272403940558 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.497708001522109 "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" [ "Re" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.11141647981917703 "source-unit" "angstrom^3" "source-std-uncert-value" 2.5776699465983692 } "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" 2.754272403940558 "source-unit" "angstrom" } "host-b" { "source-value" 2.754272403940558 "source-unit" "angstrom" } "host-c" { "source-value" 4.497708001522109 "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" [ "Re" ] } } ]