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_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 fcc [3.615034341812134] 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 -900.127979 1.7225 MDMin: 1 11:49:49 -900.339914 1.2535 MDMin: 2 11:49:49 -900.612599 0.3385 MDMin: 3 11:49:50 -900.704120 0.1103 MDMin: 4 11:49:51 -900.725668 0.1532 MDMin: 5 11:49:52 -900.732443 0.0568 MDMin: 6 11:49:53 -900.737393 0.0531 MDMin: 7 11:49:54 -900.741997 0.0491 MDMin: 8 11:49:54 -900.745409 0.0704 MDMin: 9 11:49:55 -900.747124 0.0476 MDMin: 10 11:49:57 -900.748237 0.0265 MDMin: 11 11:49:57 -900.749554 0.0267 MDMin: 12 11:49:58 -900.750955 0.0316 MDMin: 13 11:49:59 -900.752032 0.0417 MDMin: 14 11:50:00 -900.752619 0.0197 MDMin: 15 11:50:00 -900.753235 0.0164 MDMin: 16 11:50:02 -900.753985 0.0178 MDMin: 17 11:50:02 -900.754729 0.0243 MDMin: 18 11:50:03 -900.755253 0.0266 MDMin: 19 11:50:05 -900.755570 0.0140 MDMin: 20 11:50:05 -900.755988 0.0138 MDMin: 21 11:50:07 -900.756493 0.0155 MDMin: 22 11:50:08 -900.757010 0.0226 MDMin: 23 11:50:08 -900.757292 0.0206 MDMin: 24 11:50:09 -900.757455 0.0113 MDMin: 25 11:50:10 -900.757720 0.0102 MDMin: 26 11:50:11 -900.758050 0.0103 MDMin: 27 11:50:12 -900.758432 0.0146 MDMin: 28 11:50:13 -900.758668 0.0210 MDMin: 29 11:50:15 -900.758728 0.0090 MDMin: 30 11:50:15 -900.758862 0.0078 MDMin: 31 11:50:16 -900.759023 0.0086 MDMin: 32 11:50:17 -900.759164 0.0100 MDMin: 33 11:50:18 -900.759257 0.0085 MDMin: 34 11:50:19 -900.759336 0.0061 MDMin: 35 11:50:20 -900.759425 0.0065 MDMin: 36 11:50:21 -900.759523 0.0064 MDMin: 37 11:50:22 -900.759615 0.0087 MDMin: 38 11:50:23 -900.759667 0.0056 MDMin: 39 11:50:24 -900.759711 0.0052 MDMin: 40 11:50:25 -900.759770 0.0045 MDMin: 41 11:50:27 -900.759830 0.0052 MDMin: 42 11:50:28 -900.759887 0.0066 MDMin: 43 11:50:29 -900.759918 0.0043 MDMin: 44 11:50:30 -900.759945 0.0036 MDMin: 45 11:50:31 -900.759979 0.0038 MDMin: 46 11:50:32 -900.760021 0.0037 MDMin: 47 11:50:33 -900.760052 0.0047 MDMin: 48 11:50:34 -900.760070 0.0029 MDMin: 49 11:50:36 -900.760089 0.0030 MDMin: 50 11:50:37 -900.760111 0.0026 MDMin: 51 11:50:38 -900.760134 0.0027 MDMin: 52 11:50:39 -900.760155 0.0037 MDMin: 53 11:50:40 -900.760165 0.0023 MDMin: 54 11:50:41 -900.760175 0.0022 MDMin: 55 11:50:43 -900.760191 0.0021 MDMin: 56 11:50:43 -900.760206 0.0030 MDMin: 57 11:50:44 -900.760218 0.0033 MDMin: 58 11:50:45 -900.760223 0.0018 MDMin: 59 11:50:46 -900.760230 0.0018 MDMin: 60 11:50:47 -900.760241 0.0022 MDMin: 61 11:50:48 -900.760254 0.0034 MDMin: 62 11:50:49 -900.760264 0.0052 MDMin: 63 11:50:50 -900.760274 0.0019 MDMin: 64 11:50:51 -900.760277 0.0011 MDMin: 65 11:50:52 -900.760282 0.0012 MDMin: 66 11:50:53 -900.760288 0.0018 MDMin: 67 11:50:54 -900.760295 0.0026 MDMin: 68 11:50:55 -900.760301 0.0018 MDMin: 69 11:50:56 -900.760304 0.0009 Optimization terminated successfully. Current function value: 900.756311 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2850796670629734 Migration Energy: 0.6721373583354762 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:50:57 -1763.900148 1.7246 MDMin: 1 11:50:58 -1764.112572 1.2546 MDMin: 2 11:51:00 -1764.385617 0.3381 MDMin: 3 11:51:01 -1764.477074 0.1100 MDMin: 4 11:51:02 -1764.498545 0.1527 MDMin: 5 11:51:03 -1764.505360 0.0567 MDMin: 6 11:51:04 -1764.510210 0.0533 MDMin: 7 11:51:05 -1764.514576 0.0498 MDMin: 8 11:51:06 -1764.517620 0.0700 MDMin: 9 11:51:07 -1764.519043 0.0399 MDMin: 10 11:51:08 -1764.520114 0.0261 MDMin: 11 11:51:09 -1764.521332 0.0263 MDMin: 12 11:51:11 -1764.522563 0.0323 MDMin: 13 11:51:12 -1764.523447 0.0365 MDMin: 14 11:51:13 -1764.523990 0.0184 MDMin: 15 11:51:14 -1764.524607 0.0159 MDMin: 16 11:51:15 -1764.525348 0.0189 MDMin: 17 11:51:15 -1764.526058 0.0266 MDMin: 18 11:51:17 -1764.526542 0.0263 MDMin: 19 11:51:18 -1764.526880 0.0142 MDMin: 20 11:51:19 -1764.527319 0.0130 MDMin: 21 11:51:20 -1764.527841 0.0189 MDMin: 22 11:51:22 -1764.528366 0.0256 MDMin: 23 11:51:23 -1764.528672 0.0223 MDMin: 24 11:51:25 -1764.528888 0.0113 MDMin: 25 11:51:26 -1764.529189 0.0099 MDMin: 26 11:51:27 -1764.529584 0.0111 MDMin: 27 11:51:29 -1764.529971 0.0201 MDMin: 28 11:51:30 -1764.530201 0.0172 MDMin: 29 11:51:31 -1764.530328 0.0083 MDMin: 30 11:51:31 -1764.530528 0.0083 MDMin: 31 11:51:32 -1764.530802 0.0075 MDMin: 32 11:51:33 -1764.531133 0.0087 MDMin: 33 11:51:34 -1764.531410 0.0216 MDMin: 34 11:51:36 -1764.531501 0.0072 MDMin: 35 11:51:37 -1764.531605 0.0062 MDMin: 36 11:51:38 -1764.531752 0.0065 MDMin: 37 11:51:39 -1764.531927 0.0061 MDMin: 38 11:51:40 -1764.532092 0.0097 MDMin: 39 11:51:41 -1764.532169 0.0067 MDMin: 40 11:51:41 -1764.532221 0.0053 MDMin: 41 11:51:43 -1764.532301 0.0050 MDMin: 42 11:51:46 -1764.532408 0.0050 MDMin: 43 11:51:46 -1764.532540 0.0049 MDMin: 44 11:51:46 -1764.532646 0.0108 MDMin: 45 11:51:47 -1764.532681 0.0041 MDMin: 46 11:51:48 -1764.532727 0.0042 MDMin: 47 11:51:49 -1764.532789 0.0039 MDMin: 48 11:51:51 -1764.532860 0.0041 MDMin: 49 11:51:52 -1764.532924 0.0080 MDMin: 50 11:51:53 -1764.532949 0.0037 MDMin: 51 11:51:54 -1764.532976 0.0033 MDMin: 52 11:51:56 -1764.533011 0.0033 MDMin: 53 11:51:57 -1764.533059 0.0032 MDMin: 54 11:51:59 -1764.533100 0.0040 MDMin: 55 11:52:00 -1764.533122 0.0030 MDMin: 56 11:52:01 -1764.533136 0.0028 MDMin: 57 11:52:01 -1764.533158 0.0026 MDMin: 58 11:52:02 -1764.533189 0.0026 MDMin: 59 11:52:03 -1764.533220 0.0035 MDMin: 60 11:52:04 -1764.533246 0.0049 MDMin: 61 11:52:05 -1764.533255 0.0023 MDMin: 62 11:52:05 -1764.533270 0.0021 MDMin: 63 11:52:05 -1764.533288 0.0021 MDMin: 64 11:52:06 -1764.533313 0.0020 MDMin: 65 11:52:07 -1764.533332 0.0029 MDMin: 66 11:52:08 -1764.533341 0.0018 MDMin: 67 11:52:10 -1764.533347 0.0017 MDMin: 68 11:52:12 -1764.533358 0.0018 MDMin: 69 11:52:13 -1764.533369 0.0023 MDMin: 70 11:52:15 -1764.533383 0.0033 MDMin: 71 11:52:15 -1764.533391 0.0032 MDMin: 72 11:52:16 -1764.533394 0.0016 MDMin: 73 11:52:17 -1764.533401 0.0015 MDMin: 74 11:52:18 -1764.533410 0.0022 MDMin: 75 11:52:19 -1764.533419 0.0031 MDMin: 76 11:52:20 -1764.533429 0.0031 MDMin: 77 11:52:20 -1764.533435 0.0015 MDMin: 78 11:52:22 -1764.533438 0.0011 MDMin: 79 11:52:23 -1764.533443 0.0017 MDMin: 80 11:52:24 -1764.533448 0.0020 MDMin: 81 11:52:26 -1764.533456 0.0015 MDMin: 82 11:52:27 -1764.533461 0.0024 MDMin: 83 11:52:29 -1764.533463 0.0011 MDMin: 84 11:52:30 -1764.533466 0.0010 Optimization terminated successfully. Current function value: 1764.529445 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2845381754491427 Migration Energy: 0.6724894898195544 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:35 -3052.480642 1.7224 MDMin: 1 11:52:36 -3052.692624 1.2530 MDMin: 2 11:52:37 -3052.965136 0.3375 MDMin: 3 11:52:39 -3053.056444 0.1097 MDMin: 4 11:52:39 -3053.077891 0.1527 MDMin: 5 11:52:41 -3053.084690 0.0567 MDMin: 6 11:52:42 -3053.089549 0.0532 MDMin: 7 11:52:42 -3053.093924 0.0498 MDMin: 8 11:52:43 -3053.096956 0.0701 MDMin: 9 11:52:45 -3053.098344 0.0393 MDMin: 10 11:52:46 -3053.099387 0.0260 MDMin: 11 11:52:47 -3053.100568 0.0261 MDMin: 12 11:52:49 -3053.101746 0.0319 MDMin: 13 11:52:50 -3053.102567 0.0350 MDMin: 14 11:52:51 -3053.103068 0.0178 MDMin: 15 11:52:53 -3053.103650 0.0155 MDMin: 16 11:52:55 -3053.104349 0.0184 MDMin: 17 11:52:56 -3053.105007 0.0263 MDMin: 18 11:52:58 -3053.105438 0.0249 MDMin: 19 11:52:59 -3053.105743 0.0132 MDMin: 20 11:53:00 -3053.106148 0.0122 MDMin: 21 11:53:01 -3053.106641 0.0182 MDMin: 22 11:53:02 -3053.107117 0.0254 MDMin: 23 11:53:03 -3053.107398 0.0224 MDMin: 24 11:53:04 -3053.107596 0.0105 MDMin: 25 11:53:06 -3053.107875 0.0091 MDMin: 26 11:53:07 -3053.108231 0.0105 MDMin: 27 11:53:08 -3053.108618 0.0195 MDMin: 28 11:53:09 -3053.108849 0.0199 MDMin: 29 11:53:09 -3053.108961 0.0077 MDMin: 30 11:53:10 -3053.109152 0.0074 MDMin: 31 11:53:11 -3053.109416 0.0069 MDMin: 32 11:53:12 -3053.109750 0.0069 MDMin: 33 11:53:13 -3053.110090 0.0093 MDMin: 34 11:53:14 -3053.110322 0.0189 MDMin: 35 11:53:15 -3053.110362 0.0089 MDMin: 36 11:53:16 -3053.110469 0.0056 MDMin: 37 11:53:17 -3053.110560 0.0056 MDMin: 38 11:53:17 -3053.110683 0.0050 MDMin: 39 11:53:18 -3053.110831 0.0057 MDMin: 40 11:53:19 -3053.110971 0.0060 MDMin: 41 11:53:20 -3053.111059 0.0057 MDMin: 42 11:53:21 -3053.111119 0.0045 MDMin: 43 11:53:22 -3053.111204 0.0044 MDMin: 44 11:53:23 -3053.111311 0.0052 MDMin: 45 11:53:23 -3053.111424 0.0107 MDMin: 46 11:53:24 -3053.111495 0.0120 MDMin: 47 11:53:26 -3053.111528 0.0039 MDMin: 48 11:53:27 -3053.111588 0.0038 MDMin: 49 11:53:28 -3053.111669 0.0037 MDMin: 50 11:53:29 -3053.111769 0.0039 MDMin: 51 11:53:30 -3053.111871 0.0088 MDMin: 52 11:53:31 -3053.111914 0.0062 MDMin: 53 11:53:31 -3053.111935 0.0032 MDMin: 54 11:53:32 -3053.111977 0.0032 MDMin: 55 11:53:33 -3053.112033 0.0031 MDMin: 56 11:53:34 -3053.112105 0.0033 MDMin: 57 11:53:35 -3053.112172 0.0076 MDMin: 58 11:53:36 -3053.112201 0.0042 MDMin: 59 11:53:37 -3053.112219 0.0026 MDMin: 60 11:53:38 -3053.112249 0.0026 MDMin: 61 11:53:39 -3053.112290 0.0025 MDMin: 62 11:53:40 -3053.112343 0.0025 MDMin: 63 11:53:42 -3053.112393 0.0058 MDMin: 64 11:53:44 -3053.112422 0.0058 MDMin: 65 11:53:44 -3053.112429 0.0030 MDMin: 66 11:53:45 -3053.112447 0.0023 MDMin: 67 11:53:46 -3053.112469 0.0022 MDMin: 68 11:53:47 -3053.112496 0.0027 MDMin: 69 11:53:49 -3053.112518 0.0046 MDMin: 70 11:53:50 -3053.112534 0.0038 MDMin: 71 11:53:50 -3053.112547 0.0026 MDMin: 72 11:53:51 -3053.112562 0.0026 MDMin: 73 11:53:52 -3053.112581 0.0034 MDMin: 74 11:53:53 -3053.112597 0.0045 MDMin: 75 11:53:53 -3053.112608 0.0029 MDMin: 76 11:53:54 -3053.112619 0.0020 MDMin: 77 11:53:55 -3053.112632 0.0021 MDMin: 78 11:53:56 -3053.112647 0.0029 MDMin: 79 11:53:57 -3053.112661 0.0036 MDMin: 80 11:53:57 -3053.112670 0.0023 MDMin: 81 11:53:58 -3053.112679 0.0016 MDMin: 82 11:54:00 -3053.112689 0.0017 MDMin: 83 11:54:00 -3053.112702 0.0021 MDMin: 84 11:54:01 -3053.112713 0.0028 MDMin: 85 11:54:01 -3053.112721 0.0018 MDMin: 86 11:54:02 -3053.112728 0.0014 MDMin: 87 11:54:03 -3053.112736 0.0016 MDMin: 88 11:54:03 -3053.112746 0.0019 MDMin: 89 11:54:05 -3053.112756 0.0019 MDMin: 90 11:54:05 -3053.112762 0.0015 MDMin: 91 11:54:06 -3053.112768 0.0013 MDMin: 92 11:54:06 -3053.112775 0.0017 MDMin: 93 11:54:07 -3053.112782 0.0020 MDMin: 94 11:54:08 -3053.112790 0.0014 MDMin: 95 11:54:08 -3053.112796 0.0013 MDMin: 96 11:54:09 -3053.112800 0.0012 MDMin: 97 11:54:10 -3053.112806 0.0011 MDMin: 98 11:54:11 -3053.112811 0.0015 MDMin: 99 11:54:12 -3053.112818 0.0018 MDMin: 100 11:54:12 -3053.112823 0.0013 MDMin: 101 11:54:13 -3053.112826 0.0015 MDMin: 102 11:54:14 -3053.112830 0.0015 MDMin: 103 11:54:15 -3053.112836 0.0010 MDMin: 104 11:54:15 -3053.112840 0.0013 MDMin: 105 11:54:16 -3053.112845 0.0015 MDMin: 106 11:54:17 -3053.112848 0.0009 Optimization terminated successfully. Current function value: 3053.108806 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2843162100798509 Migration Energy: 0.6726613965915931 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6721373583354762, 1.2850796670629734] [5, 0.6724894898195544, 1.2845381754491427] [6, 0.6726613965915931, 1.2843162100798509] [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: [0.6721373583354762, 0.6724894898195544] Fitting Results: (array([ 0.67285894, -0.04618118]), 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: [0.6724894898195544, 0.6726613965915931] Fitting Results: (array([ 0.67289753, -0.05100531]), 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: [0.6721373583354762, 0.6724894898195544, 0.6726613965915931] Fitting Results: (array([ 0.67287591, -0.04740794]), array([8.07253124e-11]), 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: [1.2850796670629734, 1.2845381754491427] Fitting Results: (array([1.28397005, 0.07101529]), 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: [1.2845381754491427, 1.2843162100798509] Fitting Results: (array([1.28401131, 0.06585786]), 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: [1.2850796670629734, 1.2845381754491427, 1.2843162100798509] Fitting Results: (array([1.2839882 , 0.06970377]), array([9.22656325e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6728975322674706, 2.161938582168066e-05] Vacancy Formation Energy: [1.2840113125945598, 2.3113114264061707e-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" 0.6728975322674706 "source-unit" "eV" "source-std-uncert-value" 2.161938582168066e-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" 3.615034341812134 "source-unit" "angstrom" } "host-b" { "source-value" 3.615034341812134 "source-unit" "angstrom" } "host-c" { "source-value" 3.615034341812134 "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" 1.2840113125945598 "source-unit" "eV" "source-std-uncert-value" 2.3113114264061707e-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" 3.615034341812134 "source-unit" "angstrom" } "host-b" { "source-value" 3.615034341812134 "source-unit" "angstrom" } "host-c" { "source-value" 3.615034341812134 "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" -14.16021220561596 "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" 3.615034341812134 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615034341812134 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615034341812134 "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" ] } } ]