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: Ni EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 fcc [3.5199994325637833] 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 16:07:21 -1130.653581 3.1517 MDMin: 1 16:07:21 -1131.312057 1.8400 MDMin: 2 16:07:22 -1131.593596 1.1306 MDMin: 3 16:07:23 -1131.736119 0.3960 MDMin: 4 16:07:24 -1131.771767 0.5733 MDMin: 5 16:07:24 -1131.800454 0.3027 MDMin: 6 16:07:25 -1131.816811 0.1920 MDMin: 7 16:07:26 -1131.828011 0.1131 MDMin: 8 16:07:27 -1131.835763 0.0780 MDMin: 9 16:07:27 -1131.841165 0.1666 MDMin: 10 16:07:28 -1131.844055 0.1733 MDMin: 11 16:07:29 -1131.848871 0.0356 MDMin: 12 16:07:30 -1131.851456 0.0445 MDMin: 13 16:07:31 -1131.854159 0.1162 MDMin: 14 16:07:32 -1131.855703 0.2191 MDMin: 15 16:07:34 -1131.856380 0.0688 MDMin: 16 16:07:35 -1131.857315 0.0715 MDMin: 17 16:07:36 -1131.858152 0.1174 MDMin: 18 16:07:37 -1131.858627 0.0753 MDMin: 19 16:07:38 -1131.859053 0.0351 MDMin: 20 16:07:40 -1131.859623 0.0404 MDMin: 21 16:07:40 -1131.860196 0.0742 MDMin: 22 16:07:40 -1131.860531 0.0858 MDMin: 23 16:07:41 -1131.860750 0.0443 MDMin: 24 16:07:43 -1131.861027 0.0535 MDMin: 25 16:07:44 -1131.861292 0.0761 MDMin: 26 16:07:44 -1131.861463 0.0512 MDMin: 27 16:07:45 -1131.861613 0.0314 MDMin: 28 16:07:46 -1131.861805 0.0382 MDMin: 29 16:07:47 -1131.861993 0.0576 MDMin: 30 16:07:48 -1131.862105 0.0400 MDMin: 31 16:07:48 -1131.862194 0.0200 MDMin: 32 16:07:49 -1131.862316 0.0250 MDMin: 33 16:07:50 -1131.862444 0.0438 MDMin: 34 16:07:52 -1131.862517 0.0356 MDMin: 35 16:07:53 -1131.862563 0.0100 MDMin: 36 16:07:54 -1131.862639 0.0129 MDMin: 37 16:07:55 -1131.862732 0.0293 MDMin: 38 16:07:56 -1131.862788 0.0416 MDMin: 39 16:07:57 -1131.862807 0.0051 MDMin: 40 16:07:58 -1131.862855 0.0058 MDMin: 41 16:07:59 -1131.862918 0.0169 MDMin: 42 16:08:00 -1131.862961 0.0428 MDMin: 43 16:08:01 -1131.862970 0.0079 MDMin: 44 16:08:02 -1131.862998 0.0148 MDMin: 45 16:08:03 -1131.863018 0.0202 MDMin: 46 16:08:04 -1131.863026 0.0029 MDMin: 47 16:08:05 -1131.863042 0.0034 MDMin: 48 16:08:05 -1131.863064 0.0085 MDMin: 49 16:08:06 -1131.863082 0.0216 MDMin: 50 16:08:07 -1131.863086 0.0018 MDMin: 51 16:08:09 -1131.863096 0.0016 MDMin: 52 16:08:09 -1131.863112 0.0017 MDMin: 53 16:08:10 -1131.863130 0.0038 MDMin: 54 16:08:11 -1131.863148 0.0237 MDMin: 55 16:08:12 -1131.863150 0.0040 MDMin: 56 16:08:12 -1131.863157 0.0099 MDMin: 57 16:08:13 -1131.863159 0.0012 MDMin: 58 16:08:14 -1131.863164 0.0018 MDMin: 59 16:08:15 -1131.863170 0.0046 MDMin: 60 16:08:15 -1131.863174 0.0048 MDMin: 61 16:08:16 -1131.863175 0.0009 Optimization terminated successfully. Current function value: 1131.857128 Iterations: 15 Function evaluations: 30 Formation Energy: 1.600309362416965 Migration Energy: 1.292562037089283 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:08:18 -2216.452872 3.1523 MDMin: 1 16:08:19 -2217.111629 1.8402 MDMin: 2 16:08:20 -2217.393271 1.1319 MDMin: 3 16:08:21 -2217.536108 0.3959 MDMin: 4 16:08:22 -2217.571868 0.5743 MDMin: 5 16:08:23 -2217.600661 0.3031 MDMin: 6 16:08:24 -2217.617162 0.1924 MDMin: 7 16:08:25 -2217.628437 0.1145 MDMin: 8 16:08:26 -2217.636165 0.0791 MDMin: 9 16:08:27 -2217.641353 0.1685 MDMin: 10 16:08:28 -2217.644350 0.1659 MDMin: 11 16:08:29 -2217.648826 0.0347 MDMin: 12 16:08:30 -2217.651310 0.0429 MDMin: 13 16:08:31 -2217.653931 0.1117 MDMin: 14 16:08:31 -2217.655475 0.2177 MDMin: 15 16:08:32 -2217.656203 0.0740 MDMin: 16 16:08:32 -2217.657130 0.0773 MDMin: 17 16:08:33 -2217.657986 0.1189 MDMin: 18 16:08:34 -2217.658507 0.0826 MDMin: 19 16:08:34 -2217.658980 0.0387 MDMin: 20 16:08:35 -2217.659616 0.0442 MDMin: 21 16:08:36 -2217.660281 0.0711 MDMin: 22 16:08:37 -2217.660714 0.0801 MDMin: 23 16:08:38 -2217.661014 0.0551 MDMin: 24 16:08:38 -2217.661384 0.0643 MDMin: 25 16:08:39 -2217.661734 0.0913 MDMin: 26 16:08:40 -2217.661961 0.0597 MDMin: 27 16:08:42 -2217.662174 0.0392 MDMin: 28 16:08:43 -2217.662455 0.0486 MDMin: 29 16:08:43 -2217.662735 0.0737 MDMin: 30 16:08:44 -2217.662914 0.0516 MDMin: 31 16:08:46 -2217.663063 0.0284 MDMin: 32 16:08:47 -2217.663266 0.0349 MDMin: 33 16:08:48 -2217.663484 0.0587 MDMin: 34 16:08:49 -2217.663621 0.0488 MDMin: 35 16:08:50 -2217.663715 0.0189 MDMin: 36 16:08:51 -2217.663858 0.0229 MDMin: 37 16:08:53 -2217.664030 0.0454 MDMin: 38 16:08:53 -2217.664142 0.0522 MDMin: 39 16:08:54 -2217.664197 0.0082 MDMin: 40 16:08:55 -2217.664299 0.0105 MDMin: 41 16:08:56 -2217.664440 0.0263 MDMin: 42 16:08:57 -2217.664557 0.0618 MDMin: 43 16:08:58 -2217.664590 0.0058 MDMin: 44 16:08:59 -2217.664651 0.0066 MDMin: 45 16:09:00 -2217.664741 0.0161 MDMin: 46 16:09:01 -2217.664828 0.0466 MDMin: 47 16:09:02 -2217.664854 0.0180 MDMin: 48 16:09:03 -2217.664875 0.0040 MDMin: 49 16:09:04 -2217.664917 0.0038 MDMin: 50 16:09:05 -2217.664977 0.0099 MDMin: 51 16:09:06 -2217.665037 0.0372 MDMin: 52 16:09:07 -2217.665053 0.0185 MDMin: 53 16:09:08 -2217.665060 0.0054 MDMin: 54 16:09:09 -2217.665083 0.0069 MDMin: 55 16:09:10 -2217.665112 0.0153 MDMin: 56 16:09:10 -2217.665131 0.0232 MDMin: 57 16:09:11 -2217.665139 0.0023 MDMin: 58 16:09:12 -2217.665156 0.0020 MDMin: 59 16:09:13 -2217.665180 0.0045 MDMin: 60 16:09:14 -2217.665209 0.0249 MDMin: 61 16:09:15 -2217.665219 0.0464 MDMin: 62 16:09:16 -2217.665222 0.0044 MDMin: 63 16:09:17 -2217.665233 0.0096 MDMin: 64 16:09:19 -2217.665242 0.0202 MDMin: 65 16:09:20 -2217.665246 0.0092 MDMin: 66 16:09:21 -2217.665251 0.0082 MDMin: 67 16:09:22 -2217.665259 0.0143 MDMin: 68 16:09:24 -2217.665264 0.0195 MDMin: 69 16:09:25 -2217.665268 0.0075 MDMin: 70 16:09:26 -2217.665272 0.0072 MDMin: 71 16:09:27 -2217.665278 0.0130 MDMin: 72 16:09:28 -2217.665283 0.0170 MDMin: 73 16:09:29 -2217.665286 0.0057 MDMin: 74 16:09:30 -2217.665290 0.0061 MDMin: 75 16:09:31 -2217.665295 0.0120 MDMin: 76 16:09:32 -2217.665299 0.0150 MDMin: 77 16:09:33 -2217.665301 0.0039 MDMin: 78 16:09:34 -2217.665305 0.0048 MDMin: 79 16:09:35 -2217.665311 0.0109 MDMin: 80 16:09:36 -2217.665314 0.0142 MDMin: 81 16:09:37 -2217.665316 0.0019 MDMin: 82 16:09:38 -2217.665320 0.0028 MDMin: 83 16:09:38 -2217.665325 0.0080 MDMin: 84 16:09:39 -2217.665330 0.0165 MDMin: 85 16:09:40 -2217.665331 0.0010 Optimization terminated successfully. Current function value: 2217.659234 Iterations: 15 Function evaluations: 30 Formation Energy: 1.600001767136746 Migration Energy: 1.2907635791239045 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:09:43 -3836.252870 3.1524 MDMin: 1 16:09:44 -3836.911678 1.8402 MDMin: 2 16:09:46 -3837.193286 1.1322 MDMin: 3 16:09:47 -3837.336161 0.3960 MDMin: 4 16:09:49 -3837.371880 0.5744 MDMin: 5 16:09:50 -3837.400689 0.3031 MDMin: 6 16:09:51 -3837.417180 0.1926 MDMin: 7 16:09:52 -3837.428463 0.1142 MDMin: 8 16:09:52 -3837.436216 0.0789 MDMin: 9 16:09:53 -3837.441448 0.1683 MDMin: 10 16:09:54 -3837.444410 0.1673 MDMin: 11 16:09:55 -3837.448919 0.0348 MDMin: 12 16:09:57 -3837.451394 0.0428 MDMin: 13 16:09:57 -3837.453953 0.1121 MDMin: 14 16:09:58 -3837.455439 0.2100 MDMin: 15 16:09:59 -3837.456176 0.0715 MDMin: 16 16:10:00 -3837.457090 0.0756 MDMin: 17 16:10:00 -3837.457932 0.1187 MDMin: 18 16:10:02 -3837.458435 0.0813 MDMin: 19 16:10:03 -3837.458892 0.0372 MDMin: 20 16:10:03 -3837.459513 0.0432 MDMin: 21 16:10:04 -3837.460171 0.0702 MDMin: 22 16:10:05 -3837.460602 0.0818 MDMin: 23 16:10:06 -3837.460896 0.0544 MDMin: 24 16:10:07 -3837.461264 0.0628 MDMin: 25 16:10:08 -3837.461619 0.0915 MDMin: 26 16:10:10 -3837.461855 0.0618 MDMin: 27 16:10:10 -3837.462073 0.0399 MDMin: 28 16:10:11 -3837.462363 0.0487 MDMin: 29 16:10:12 -3837.462662 0.0747 MDMin: 30 16:10:13 -3837.462859 0.0559 MDMin: 31 16:10:13 -3837.463020 0.0300 MDMin: 32 16:10:15 -3837.463240 0.0358 MDMin: 33 16:10:16 -3837.463486 0.0605 MDMin: 34 16:10:17 -3837.463651 0.0550 MDMin: 35 16:10:17 -3837.463762 0.0215 MDMin: 36 16:10:18 -3837.463927 0.0249 MDMin: 37 16:10:19 -3837.464132 0.0481 MDMin: 38 16:10:21 -3837.464277 0.0586 MDMin: 39 16:10:21 -3837.464350 0.0134 MDMin: 40 16:10:23 -3837.464475 0.0155 MDMin: 41 16:10:24 -3837.464646 0.0348 MDMin: 42 16:10:25 -3837.464784 0.0635 MDMin: 43 16:10:26 -3837.464835 0.0099 MDMin: 44 16:10:27 -3837.464923 0.0108 MDMin: 45 16:10:28 -3837.465053 0.0247 MDMin: 46 16:10:29 -3837.465170 0.0567 MDMin: 47 16:10:29 -3837.465212 0.0168 MDMin: 48 16:10:30 -3837.465261 0.0101 MDMin: 49 16:10:31 -3837.465340 0.0172 MDMin: 50 16:10:32 -3837.465426 0.0382 MDMin: 51 16:10:33 -3837.465470 0.0323 MDMin: 52 16:10:34 -3837.465495 0.0039 MDMin: 53 16:10:35 -3837.465548 0.0050 MDMin: 54 16:10:36 -3837.465626 0.0148 MDMin: 55 16:10:36 -3837.465707 0.0571 MDMin: 56 16:10:37 -3837.465732 0.0399 MDMin: 57 16:10:38 -3837.465743 0.0082 MDMin: 58 16:10:39 -3837.465777 0.0118 MDMin: 59 16:10:40 -3837.465821 0.0284 MDMin: 60 16:10:41 -3837.465850 0.0445 MDMin: 61 16:10:41 -3837.465862 0.0083 MDMin: 62 16:10:42 -3837.465886 0.0142 MDMin: 63 16:10:43 -3837.465917 0.0392 MDMin: 64 16:10:44 -3837.465934 0.0482 MDMin: 65 16:10:45 -3837.465942 0.0022 MDMin: 66 16:10:46 -3837.465962 0.0020 MDMin: 67 16:10:47 -3837.465994 0.0060 MDMin: 68 16:10:47 -3837.466033 0.0334 MDMin: 69 16:10:48 -3837.466050 0.0757 MDMin: 70 16:10:49 -3837.466054 0.0065 MDMin: 71 16:10:50 -3837.466071 0.0167 MDMin: 72 16:10:51 -3837.466087 0.0418 MDMin: 73 16:10:52 -3837.466092 0.0146 MDMin: 74 16:10:53 -3837.466098 0.0049 MDMin: 75 16:10:54 -3837.466109 0.0090 MDMin: 76 16:10:54 -3837.466124 0.0262 MDMin: 77 16:10:55 -3837.466131 0.0301 MDMin: 78 16:10:56 -3837.466134 0.0021 MDMin: 79 16:10:57 -3837.466144 0.0041 MDMin: 80 16:10:57 -3837.466158 0.0148 MDMin: 81 16:10:58 -3837.466169 0.0413 MDMin: 82 16:10:59 -3837.466172 0.0031 MDMin: 83 16:11:00 -3837.466178 0.0038 MDMin: 84 16:11:00 -3837.466188 0.0105 MDMin: 85 16:11:01 -3837.466196 0.0282 MDMin: 86 16:11:01 -3837.466199 0.0083 MDMin: 87 16:11:02 -3837.466202 0.0028 MDMin: 88 16:11:03 -3837.466209 0.0052 MDMin: 89 16:11:04 -3837.466217 0.0158 MDMin: 90 16:11:04 -3837.466222 0.0207 MDMin: 91 16:11:05 -3837.466224 0.0018 MDMin: 92 16:11:05 -3837.466229 0.0036 MDMin: 93 16:11:06 -3837.466237 0.0122 MDMin: 94 16:11:07 -3837.466242 0.0221 MDMin: 95 16:11:07 -3837.466244 0.0017 MDMin: 96 16:11:08 -3837.466249 0.0034 MDMin: 97 16:11:08 -3837.466255 0.0116 MDMin: 98 16:11:09 -3837.466259 0.0181 MDMin: 99 16:11:10 -3837.466261 0.0018 MDMin: 100 16:11:11 -3837.466265 0.0038 MDMin: 101 16:11:11 -3837.466271 0.0118 MDMin: 102 16:11:12 -3837.466274 0.0126 MDMin: 103 16:11:12 -3837.466275 0.0013 MDMin: 104 16:11:13 -3837.466279 0.0024 MDMin: 105 16:11:14 -3837.466284 0.0082 MDMin: 106 16:11:14 -3837.466287 0.0145 MDMin: 107 16:11:14 -3837.466289 0.0010 MDMin: 108 16:11:15 -3837.466292 0.0021 MDMin: 109 16:11:15 -3837.466297 0.0073 MDMin: 110 16:11:16 -3837.466300 0.0128 MDMin: 111 16:11:17 -3837.466301 0.0012 MDMin: 112 16:11:18 -3837.466305 0.0026 MDMin: 113 16:11:18 -3837.466309 0.0081 MDMin: 114 16:11:19 -3837.466311 0.0082 MDMin: 115 16:11:19 -3837.466312 0.0008 Optimization terminated successfully. Current function value: 3837.460146 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5998931860158336 Migration Energy: 1.2899594660711955 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.292562037089283, 1.600309362416965] [5, 1.2907635791239045, 1.600001767136746] [6, 1.2899594660711955, 1.5998931860158336] [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: [1.292562037089283, 1.2907635791239045] Fitting Results: (array([1.28887667, 0.23586334]), 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: [1.2907635791239045, 1.2899594660711955] Fitting Results: (array([1.28885492, 0.23858299]), 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: [1.292562037089283, 1.2907635791239045, 1.2899594660711955] Fitting Results: (array([1.2888671 , 0.23655494]), array([2.56566191e-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: [1.600309362416965, 1.600001767136746] Fitting Results: (array([1.59967904, 0.04034036]), 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: [1.600001767136746, 1.5998931860158336] Fitting Results: (array([1.59974404, 0.03221638]), 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: [1.600309362416965, 1.600001767136746, 1.5998931860158336] Fitting Results: (array([1.59970763, 0.03827445]), array([2.28934207e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.2888549151746171, 1.2188161437665102e-05] Vacancy Formation Energy: [1.5997440361244708, 3.640774911417566e-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" 1.2888549151746171 "source-unit" "eV" "source-std-uncert-value" 1.2188161437665102e-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" 3.5199994325637833 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199994325637833 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199994325637833 "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" [ "Ni" ] } } { "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" 1.5997440361244708 "source-unit" "eV" "source-std-uncert-value" 3.640774911417566e-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" 3.5199994325637833 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199994325637833 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199994325637833 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.799999993395627 "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" 3.5199994325637833 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199994325637833 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199994325637833 "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" [ "Ni" ] } } ]