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: Cu EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 fcc [3.615000158548355] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 11:49:48 -900.114433 1.7226 MDMin: 1 11:49:48 -900.326466 1.2543 MDMin: 2 11:49:48 -900.599428 0.3386 MDMin: 3 11:49:48 -900.691324 0.1110 MDMin: 4 11:49:48 -900.713143 0.1546 MDMin: 5 11:49:49 -900.719899 0.0581 MDMin: 6 11:49:49 -900.724885 0.0549 MDMin: 7 11:49:49 -900.729539 0.0522 MDMin: 8 11:49:50 -900.733022 0.0718 MDMin: 9 11:49:51 -900.734778 0.0481 MDMin: 10 11:49:52 -900.735909 0.0315 MDMin: 11 11:49:53 -900.737255 0.0292 MDMin: 12 11:49:54 -900.738683 0.0408 MDMin: 13 11:49:55 -900.739803 0.0585 MDMin: 14 11:49:57 -900.740406 0.0286 MDMin: 15 11:49:58 -900.741018 0.0202 MDMin: 16 11:49:59 -900.741755 0.0248 MDMin: 17 11:49:59 -900.742511 0.0308 MDMin: 18 11:50:00 -900.743077 0.0326 MDMin: 19 11:50:02 -900.743425 0.0156 MDMin: 20 11:50:02 -900.743840 0.0142 MDMin: 21 11:50:04 -900.744346 0.0147 MDMin: 22 11:50:04 -900.744860 0.0209 MDMin: 23 11:50:06 -900.745163 0.0195 MDMin: 24 11:50:06 -900.745352 0.0114 MDMin: 25 11:50:07 -900.745619 0.0108 MDMin: 26 11:50:08 -900.745953 0.0106 MDMin: 27 11:50:09 -900.746309 0.0181 MDMin: 28 11:50:10 -900.746494 0.0155 MDMin: 29 11:50:11 -900.746579 0.0085 MDMin: 30 11:50:11 -900.746728 0.0080 MDMin: 31 11:50:12 -900.746944 0.0075 MDMin: 32 11:50:13 -900.747173 0.0072 MDMin: 33 11:50:14 -900.747401 0.0183 MDMin: 34 11:50:15 -900.747466 0.0085 MDMin: 35 11:50:16 -900.747500 0.0058 MDMin: 36 11:50:17 -900.747565 0.0056 MDMin: 37 11:50:18 -900.747661 0.0052 MDMin: 38 11:50:18 -900.747762 0.0051 MDMin: 39 11:50:19 -900.747863 0.0125 MDMin: 40 11:50:20 -900.747895 0.0047 MDMin: 41 11:50:21 -900.747917 0.0040 MDMin: 42 11:50:22 -900.747952 0.0039 MDMin: 43 11:50:23 -900.747997 0.0035 MDMin: 44 11:50:24 -900.748055 0.0041 MDMin: 45 11:50:25 -900.748096 0.0068 MDMin: 46 11:50:26 -900.748118 0.0034 MDMin: 47 11:50:27 -900.748129 0.0027 MDMin: 48 11:50:27 -900.748147 0.0025 MDMin: 49 11:50:28 -900.748171 0.0023 MDMin: 50 11:50:28 -900.748197 0.0021 MDMin: 51 11:50:29 -900.748222 0.0037 MDMin: 52 11:50:30 -900.748236 0.0046 MDMin: 53 11:50:31 -900.748239 0.0028 MDMin: 54 11:50:31 -900.748246 0.0018 MDMin: 55 11:50:32 -900.748252 0.0016 MDMin: 56 11:50:33 -900.748260 0.0018 MDMin: 57 11:50:33 -900.748269 0.0021 MDMin: 58 11:50:34 -900.748277 0.0025 MDMin: 59 11:50:35 -900.748282 0.0014 MDMin: 60 11:50:35 -900.748286 0.0017 MDMin: 61 11:50:36 -900.748291 0.0017 MDMin: 62 11:50:37 -900.748298 0.0021 MDMin: 63 11:50:37 -900.748302 0.0018 MDMin: 64 11:50:38 -900.748306 0.0011 MDMin: 65 11:50:39 -900.748310 0.0011 MDMin: 66 11:50:39 -900.748313 0.0017 MDMin: 67 11:50:40 -900.748318 0.0018 MDMin: 68 11:50:41 -900.748322 0.0015 MDMin: 69 11:50:41 -900.748324 0.0014 MDMin: 70 11:50:42 -900.748327 0.0009 Optimization terminated successfully. Current function value: 900.744332 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2847424457310126 Migration Energy: 0.6709288377468283 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:50:45 -1763.873797 1.7244 MDMin: 1 11:50:45 -1764.086255 1.2551 MDMin: 2 11:50:46 -1764.359503 0.3382 MDMin: 3 11:50:47 -1764.451330 0.1106 MDMin: 4 11:50:48 -1764.473073 0.1542 MDMin: 5 11:50:49 -1764.479870 0.0580 MDMin: 6 11:50:50 -1764.484754 0.0551 MDMin: 7 11:50:51 -1764.489167 0.0531 MDMin: 8 11:50:52 -1764.492268 0.0716 MDMin: 9 11:50:52 -1764.493715 0.0433 MDMin: 10 11:50:53 -1764.494796 0.0307 MDMin: 11 11:50:54 -1764.496031 0.0306 MDMin: 12 11:50:55 -1764.497274 0.0405 MDMin: 13 11:50:56 -1764.498185 0.0509 MDMin: 14 11:50:56 -1764.498736 0.0252 MDMin: 15 11:50:56 -1764.499349 0.0201 MDMin: 16 11:50:57 -1764.500074 0.0268 MDMin: 17 11:50:57 -1764.500791 0.0325 MDMin: 18 11:50:58 -1764.501309 0.0317 MDMin: 19 11:50:58 -1764.501676 0.0146 MDMin: 20 11:50:59 -1764.502117 0.0140 MDMin: 21 11:51:00 -1764.502646 0.0159 MDMin: 22 11:51:01 -1764.503174 0.0214 MDMin: 23 11:51:01 -1764.503503 0.0211 MDMin: 24 11:51:02 -1764.503734 0.0111 MDMin: 25 11:51:04 -1764.504046 0.0106 MDMin: 26 11:51:04 -1764.504423 0.0116 MDMin: 27 11:51:05 -1764.504812 0.0225 MDMin: 28 11:51:06 -1764.505037 0.0164 MDMin: 29 11:51:07 -1764.505181 0.0086 MDMin: 30 11:51:07 -1764.505395 0.0087 MDMin: 31 11:51:08 -1764.505669 0.0084 MDMin: 32 11:51:09 -1764.505979 0.0140 MDMin: 33 11:51:10 -1764.506175 0.0197 MDMin: 34 11:51:12 -1764.506252 0.0070 MDMin: 35 11:51:13 -1764.506391 0.0068 MDMin: 36 11:51:14 -1764.506590 0.0064 MDMin: 37 11:51:15 -1764.506816 0.0068 MDMin: 38 11:51:15 -1764.507050 0.0170 MDMin: 39 11:51:16 -1764.507140 0.0130 MDMin: 40 11:51:18 -1764.507168 0.0062 MDMin: 41 11:51:18 -1764.507240 0.0053 MDMin: 42 11:51:20 -1764.507332 0.0056 MDMin: 43 11:51:21 -1764.507443 0.0063 MDMin: 44 11:51:22 -1764.507531 0.0098 MDMin: 45 11:51:22 -1764.507577 0.0045 MDMin: 46 11:51:23 -1764.507627 0.0047 MDMin: 47 11:51:23 -1764.507693 0.0042 MDMin: 48 11:51:24 -1764.507772 0.0048 MDMin: 49 11:51:25 -1764.507832 0.0060 MDMin: 50 11:51:27 -1764.507865 0.0041 MDMin: 51 11:51:27 -1764.507902 0.0036 MDMin: 52 11:51:28 -1764.507948 0.0037 MDMin: 53 11:51:29 -1764.508001 0.0045 MDMin: 54 11:51:31 -1764.508046 0.0060 MDMin: 55 11:51:31 -1764.508066 0.0031 MDMin: 56 11:51:32 -1764.508091 0.0031 MDMin: 57 11:51:33 -1764.508126 0.0030 MDMin: 58 11:51:34 -1764.508162 0.0038 MDMin: 59 11:51:35 -1764.508194 0.0063 MDMin: 60 11:51:36 -1764.508208 0.0027 MDMin: 61 11:51:37 -1764.508226 0.0026 MDMin: 62 11:51:38 -1764.508251 0.0026 MDMin: 63 11:51:38 -1764.508281 0.0029 MDMin: 64 11:51:39 -1764.508303 0.0043 MDMin: 65 11:51:40 -1764.508315 0.0022 MDMin: 66 11:51:40 -1764.508329 0.0021 MDMin: 67 11:51:41 -1764.508345 0.0021 MDMin: 68 11:51:42 -1764.508366 0.0024 MDMin: 69 11:51:43 -1764.508384 0.0028 MDMin: 70 11:51:43 -1764.508390 0.0018 MDMin: 71 11:51:44 -1764.508400 0.0017 MDMin: 72 11:51:45 -1764.508411 0.0021 MDMin: 73 11:51:46 -1764.508426 0.0024 MDMin: 74 11:51:47 -1764.508436 0.0040 MDMin: 75 11:51:48 -1764.508441 0.0015 MDMin: 76 11:51:49 -1764.508447 0.0015 MDMin: 77 11:51:50 -1764.508457 0.0021 MDMin: 78 11:51:51 -1764.508467 0.0030 MDMin: 79 11:51:53 -1764.508479 0.0031 MDMin: 80 11:51:54 -1764.508486 0.0022 MDMin: 81 11:51:55 -1764.508488 0.0015 MDMin: 82 11:51:55 -1764.508493 0.0014 MDMin: 83 11:51:56 -1764.508500 0.0021 MDMin: 84 11:51:57 -1764.508506 0.0031 MDMin: 85 11:51:58 -1764.508514 0.0033 MDMin: 86 11:51:59 -1764.508520 0.0033 MDMin: 87 11:51:59 -1764.508524 0.0012 MDMin: 88 11:52:00 -1764.508527 0.0009 Optimization terminated successfully. Current function value: 1764.504506 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2841970890792709 Migration Energy: 0.6713036865792219 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:02 -3052.435032 1.7221 MDMin: 1 11:52:02 -3052.647031 1.2535 MDMin: 2 11:52:03 -3052.919728 0.3376 MDMin: 3 11:52:05 -3053.011394 0.1104 MDMin: 4 11:52:06 -3053.033109 0.1541 MDMin: 5 11:52:07 -3053.039891 0.0580 MDMin: 6 11:52:08 -3053.044783 0.0549 MDMin: 7 11:52:10 -3053.049204 0.0530 MDMin: 8 11:52:11 -3053.052295 0.0717 MDMin: 9 11:52:12 -3053.053707 0.0431 MDMin: 10 11:52:13 -3053.054761 0.0303 MDMin: 11 11:52:14 -3053.055957 0.0302 MDMin: 12 11:52:14 -3053.057145 0.0401 MDMin: 13 11:52:16 -3053.057988 0.0491 MDMin: 14 11:52:17 -3053.058493 0.0231 MDMin: 15 11:52:18 -3053.059071 0.0191 MDMin: 16 11:52:19 -3053.059754 0.0260 MDMin: 17 11:52:19 -3053.060415 0.0318 MDMin: 18 11:52:20 -3053.060874 0.0295 MDMin: 19 11:52:21 -3053.061201 0.0138 MDMin: 20 11:52:22 -3053.061608 0.0131 MDMin: 21 11:52:23 -3053.062097 0.0151 MDMin: 22 11:52:24 -3053.062587 0.0208 MDMin: 23 11:52:25 -3053.062883 0.0200 MDMin: 24 11:52:26 -3053.063089 0.0103 MDMin: 25 11:52:27 -3053.063377 0.0098 MDMin: 26 11:52:28 -3053.063729 0.0109 MDMin: 27 11:52:29 -3053.064103 0.0219 MDMin: 28 11:52:31 -3053.064324 0.0178 MDMin: 29 11:52:31 -3053.064453 0.0078 MDMin: 30 11:52:32 -3053.064654 0.0078 MDMin: 31 11:52:33 -3053.064918 0.0071 MDMin: 32 11:52:34 -3053.065236 0.0122 MDMin: 33 11:52:35 -3053.065474 0.0233 MDMin: 34 11:52:36 -3053.065556 0.0063 MDMin: 35 11:52:38 -3053.065693 0.0060 MDMin: 36 11:52:39 -3053.065892 0.0058 MDMin: 37 11:52:40 -3053.066127 0.0054 MDMin: 38 11:52:40 -3053.066402 0.0071 MDMin: 39 11:52:41 -3053.066612 0.0141 MDMin: 40 11:52:43 -3053.066693 0.0055 MDMin: 41 11:52:44 -3053.066786 0.0046 MDMin: 42 11:52:46 -3053.066905 0.0047 MDMin: 43 11:52:47 -3053.067037 0.0096 MDMin: 44 11:52:48 -3053.067129 0.0174 MDMin: 45 11:52:49 -3053.067159 0.0040 MDMin: 46 11:52:51 -3053.067223 0.0039 MDMin: 47 11:52:52 -3053.067305 0.0047 MDMin: 48 11:52:53 -3053.067398 0.0089 MDMin: 49 11:52:54 -3053.067462 0.0131 MDMin: 50 11:52:55 -3053.067487 0.0035 MDMin: 51 11:52:56 -3053.067533 0.0034 MDMin: 52 11:52:58 -3053.067599 0.0032 MDMin: 53 11:52:58 -3053.067682 0.0038 MDMin: 54 11:52:59 -3053.067760 0.0105 MDMin: 55 11:53:01 -3053.067800 0.0088 MDMin: 56 11:53:01 -3053.067812 0.0032 MDMin: 57 11:53:02 -3053.067843 0.0028 MDMin: 58 11:53:03 -3053.067884 0.0035 MDMin: 59 11:53:05 -3053.067928 0.0066 MDMin: 60 11:53:05 -3053.067963 0.0076 MDMin: 61 11:53:07 -3053.067981 0.0026 MDMin: 62 11:53:08 -3053.068005 0.0026 MDMin: 63 11:53:09 -3053.068039 0.0025 MDMin: 64 11:53:10 -3053.068079 0.0039 MDMin: 65 11:53:10 -3053.068110 0.0057 MDMin: 66 11:53:11 -3053.068125 0.0023 MDMin: 67 11:53:12 -3053.068145 0.0022 MDMin: 68 11:53:12 -3053.068170 0.0022 MDMin: 69 11:53:14 -3053.068202 0.0024 MDMin: 70 11:53:15 -3053.068230 0.0033 MDMin: 71 11:53:16 -3053.068242 0.0020 MDMin: 72 11:53:17 -3053.068256 0.0019 MDMin: 73 11:53:18 -3053.068273 0.0018 MDMin: 74 11:53:19 -3053.068295 0.0032 MDMin: 75 11:53:20 -3053.068314 0.0049 MDMin: 76 11:53:21 -3053.068323 0.0021 MDMin: 77 11:53:22 -3053.068334 0.0017 MDMin: 78 11:53:23 -3053.068347 0.0019 MDMin: 79 11:53:24 -3053.068364 0.0031 MDMin: 80 11:53:25 -3053.068377 0.0043 MDMin: 81 11:53:27 -3053.068385 0.0019 MDMin: 82 11:53:28 -3053.068393 0.0015 MDMin: 83 11:53:28 -3053.068405 0.0018 MDMin: 84 11:53:29 -3053.068417 0.0023 MDMin: 85 11:53:30 -3053.068429 0.0032 MDMin: 86 11:53:31 -3053.068436 0.0016 MDMin: 87 11:53:32 -3053.068443 0.0014 MDMin: 88 11:53:33 -3053.068452 0.0018 MDMin: 89 11:53:34 -3053.068461 0.0022 MDMin: 90 11:53:35 -3053.068471 0.0019 MDMin: 91 11:53:36 -3053.068477 0.0014 MDMin: 92 11:53:37 -3053.068483 0.0013 MDMin: 93 11:53:38 -3053.068489 0.0017 MDMin: 94 11:53:39 -3053.068497 0.0020 MDMin: 95 11:53:40 -3053.068505 0.0024 MDMin: 96 11:53:41 -3053.068511 0.0019 MDMin: 97 11:53:42 -3053.068516 0.0011 MDMin: 98 11:53:43 -3053.068520 0.0015 MDMin: 99 11:53:44 -3053.068526 0.0018 MDMin: 100 11:53:45 -3053.068533 0.0021 MDMin: 101 11:53:46 -3053.068537 0.0017 MDMin: 102 11:53:46 -3053.068541 0.0011 MDMin: 103 11:53:47 -3053.068545 0.0015 MDMin: 104 11:53:48 -3053.068550 0.0018 MDMin: 105 11:53:49 -3053.068554 0.0019 MDMin: 106 11:53:49 -3053.068558 0.0016 MDMin: 107 11:53:50 -3053.068561 0.0015 MDMin: 108 11:53:51 -3053.068564 0.0016 MDMin: 109 11:53:52 -3053.068568 0.0010 Optimization terminated successfully. Current function value: 3053.064524 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2839739478354204 Migration Energy: 0.671513945127117 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6709288377468283, 1.2847424457310126] [5, 0.6713036865792219, 1.2841970890792709] [6, 0.671513945127117, 1.2839739478354204] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6709288377468283, 0.6713036865792219] Fitting Results: (array([ 0.67169697, -0.0491605 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6713036865792219, 0.671513945127117] Fitting Results: (array([ 0.67180276, -0.0623844 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6709288377468283, 0.6713036865792219, 0.671513945127117] Fitting Results: (array([ 0.6717435 , -0.05252331]), array([6.06584571e-10]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.2847424457310126, 1.2841970890792709] Fitting Results: (array([1.28362491, 0.07152218]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2841970890792709, 1.2839739478354204] Fitting Results: (array([1.28366744, 0.06620674]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2847424457310126, 1.2841970890792709, 1.2839739478354204] Fitting Results: (array([1.28364361, 0.07017048]), array([9.80055711e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6718027618137862, 5.926307262082986e-05] Vacancy Formation Energy: [1.2836674351378237, 2.382121268018622e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.6718027618137862 "source-unit" "eV" "source-std-uncert-value" 5.926307262082986e-05 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 1.2836674351378237 "source-unit" "eV" "source-std-uncert-value" 2.382121268018622e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.160000053491677 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000158548355 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } ]