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: Au EAM_Dynamo_AdamsFoilesWolfer_1989_Au__MO_087738844640_000 fcc [4.079999908804892] 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 11:41:12 -1000.054792 1.0692 MDMin: 1 11:41:13 -1000.141531 0.8824 MDMin: 2 11:41:14 -1000.299155 0.4368 MDMin: 3 11:41:14 -1000.388508 0.1211 MDMin: 4 11:41:15 -1000.423870 0.1012 MDMin: 5 11:41:15 -1000.435369 0.0818 MDMin: 6 11:41:15 -1000.442015 0.0333 MDMin: 7 11:41:15 -1000.445240 0.0278 MDMin: 8 11:41:15 -1000.448498 0.0268 MDMin: 9 11:41:15 -1000.451497 0.0413 MDMin: 10 11:41:16 -1000.453595 0.0700 MDMin: 11 11:41:16 -1000.454228 0.0263 MDMin: 12 11:41:16 -1000.454953 0.0190 MDMin: 13 11:41:17 -1000.455772 0.0207 MDMin: 14 11:41:18 -1000.456583 0.0258 MDMin: 15 11:41:18 -1000.457253 0.0356 MDMin: 16 11:41:18 -1000.457642 0.0184 MDMin: 17 11:41:19 -1000.458023 0.0134 MDMin: 18 11:41:19 -1000.458481 0.0119 MDMin: 19 11:41:20 -1000.458994 0.0157 MDMin: 20 11:41:21 -1000.459466 0.0226 MDMin: 21 11:41:21 -1000.459800 0.0223 MDMin: 22 11:41:22 -1000.460000 0.0094 MDMin: 23 11:41:23 -1000.460243 0.0087 MDMin: 24 11:41:23 -1000.460542 0.0084 MDMin: 25 11:41:24 -1000.460870 0.0098 MDMin: 26 11:41:25 -1000.461174 0.0170 MDMin: 27 11:41:25 -1000.461355 0.0142 MDMin: 28 11:41:26 -1000.461443 0.0066 MDMin: 29 11:41:26 -1000.461573 0.0063 MDMin: 30 11:41:27 -1000.461738 0.0060 MDMin: 31 11:41:27 -1000.461921 0.0055 MDMin: 32 11:41:27 -1000.462133 0.0051 MDMin: 33 11:41:27 -1000.462336 0.0045 MDMin: 34 11:41:27 -1000.462500 0.0102 MDMin: 35 11:41:28 -1000.462548 0.0057 MDMin: 36 11:41:29 -1000.462570 0.0036 MDMin: 37 11:41:29 -1000.462607 0.0035 MDMin: 38 11:41:30 -1000.462656 0.0033 MDMin: 39 11:41:30 -1000.462712 0.0031 MDMin: 40 11:41:31 -1000.462768 0.0037 MDMin: 41 11:41:32 -1000.462823 0.0090 MDMin: 42 11:41:32 -1000.462840 0.0032 MDMin: 43 11:41:32 -1000.462853 0.0024 MDMin: 44 11:41:33 -1000.462872 0.0023 MDMin: 45 11:41:34 -1000.462894 0.0021 MDMin: 46 11:41:35 -1000.462923 0.0021 MDMin: 47 11:41:35 -1000.462947 0.0045 MDMin: 48 11:41:35 -1000.462964 0.0058 MDMin: 49 11:41:36 -1000.462968 0.0024 MDMin: 50 11:41:36 -1000.462976 0.0017 MDMin: 51 11:41:36 -1000.462986 0.0016 MDMin: 52 11:41:36 -1000.462998 0.0017 MDMin: 53 11:41:36 -1000.463010 0.0025 MDMin: 54 11:41:37 -1000.463020 0.0029 MDMin: 55 11:41:37 -1000.463026 0.0015 MDMin: 56 11:41:38 -1000.463031 0.0014 MDMin: 57 11:41:38 -1000.463038 0.0013 MDMin: 58 11:41:39 -1000.463045 0.0015 MDMin: 59 11:41:39 -1000.463053 0.0018 MDMin: 60 11:41:40 -1000.463060 0.0017 MDMin: 61 11:41:40 -1000.463063 0.0011 MDMin: 62 11:41:41 -1000.463067 0.0011 MDMin: 63 11:41:42 -1000.463071 0.0012 MDMin: 64 11:41:43 -1000.463075 0.0014 MDMin: 65 11:41:43 -1000.463079 0.0014 MDMin: 66 11:41:44 -1000.463083 0.0012 MDMin: 67 11:41:45 -1000.463085 0.0010 Optimization terminated successfully. Current function value: 1000.459488 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0475658380220239 Migration Energy: 0.6429457281924442 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:41:46 -1958.973552 1.0747 MDMin: 1 11:41:47 -1959.061144 0.8862 MDMin: 2 11:41:48 -1959.219988 0.4370 MDMin: 3 11:41:49 -1959.309774 0.1214 MDMin: 4 11:41:50 -1959.345299 0.1025 MDMin: 5 11:41:51 -1959.356709 0.0825 MDMin: 6 11:41:52 -1959.363225 0.0329 MDMin: 7 11:41:53 -1959.366312 0.0278 MDMin: 8 11:41:55 -1959.369362 0.0265 MDMin: 9 11:41:55 -1959.372055 0.0428 MDMin: 10 11:41:56 -1959.373740 0.0670 MDMin: 11 11:41:57 -1959.374165 0.0223 MDMin: 12 11:41:58 -1959.374844 0.0181 MDMin: 13 11:41:59 -1959.375625 0.0170 MDMin: 14 11:42:00 -1959.376461 0.0222 MDMin: 15 11:42:00 -1959.377181 0.0305 MDMin: 16 11:42:01 -1959.377624 0.0293 MDMin: 17 11:42:02 -1959.377918 0.0132 MDMin: 18 11:42:03 -1959.378289 0.0102 MDMin: 19 11:42:04 -1959.378746 0.0098 MDMin: 20 11:42:06 -1959.379264 0.0146 MDMin: 21 11:42:07 -1959.379766 0.0182 MDMin: 22 11:42:08 -1959.380091 0.0224 MDMin: 23 11:42:09 -1959.380261 0.0081 MDMin: 24 11:42:09 -1959.380482 0.0074 MDMin: 25 11:42:10 -1959.380756 0.0083 MDMin: 26 11:42:10 -1959.381063 0.0139 MDMin: 27 11:42:11 -1959.381330 0.0221 MDMin: 28 11:42:12 -1959.381479 0.0137 MDMin: 29 11:42:14 -1959.381594 0.0062 MDMin: 30 11:42:14 -1959.381746 0.0058 MDMin: 31 11:42:15 -1959.381936 0.0057 MDMin: 32 11:42:16 -1959.382144 0.0070 MDMin: 33 11:42:17 -1959.382362 0.0135 MDMin: 34 11:42:19 -1959.382497 0.0138 MDMin: 35 11:42:19 -1959.382553 0.0047 MDMin: 36 11:42:20 -1959.382639 0.0046 MDMin: 37 11:42:21 -1959.382759 0.0043 MDMin: 38 11:42:22 -1959.382897 0.0042 MDMin: 39 11:42:23 -1959.383050 0.0039 MDMin: 40 11:42:24 -1959.383218 0.0081 MDMin: 41 11:42:24 -1959.383333 0.0186 MDMin: 42 11:42:25 -1959.383354 0.0077 MDMin: 43 11:42:27 -1959.383401 0.0044 MDMin: 44 11:42:27 -1959.383450 0.0033 MDMin: 45 11:42:28 -1959.383506 0.0035 MDMin: 46 11:42:29 -1959.383566 0.0036 MDMin: 47 11:42:29 -1959.383629 0.0062 MDMin: 48 11:42:30 -1959.383672 0.0052 MDMin: 49 11:42:31 -1959.383700 0.0032 MDMin: 50 11:42:32 -1959.383729 0.0026 MDMin: 51 11:42:33 -1959.383765 0.0029 MDMin: 52 11:42:34 -1959.383803 0.0044 MDMin: 53 11:42:35 -1959.383836 0.0059 MDMin: 54 11:42:36 -1959.383858 0.0037 MDMin: 55 11:42:36 -1959.383877 0.0023 MDMin: 56 11:42:37 -1959.383900 0.0023 MDMin: 57 11:42:37 -1959.383927 0.0024 MDMin: 58 11:42:38 -1959.383955 0.0032 MDMin: 59 11:42:39 -1959.383980 0.0045 MDMin: 60 11:42:39 -1959.383995 0.0024 MDMin: 61 11:42:40 -1959.384009 0.0019 MDMin: 62 11:42:40 -1959.384024 0.0019 MDMin: 63 11:42:41 -1959.384044 0.0018 MDMin: 64 11:42:42 -1959.384064 0.0025 MDMin: 65 11:42:43 -1959.384082 0.0034 MDMin: 66 11:42:44 -1959.384091 0.0018 MDMin: 67 11:42:46 -1959.384101 0.0015 MDMin: 68 11:42:47 -1959.384112 0.0015 MDMin: 69 11:42:48 -1959.384126 0.0015 MDMin: 70 11:42:48 -1959.384140 0.0018 MDMin: 71 11:42:50 -1959.384153 0.0029 MDMin: 72 11:42:51 -1959.384160 0.0020 MDMin: 73 11:42:52 -1959.384166 0.0013 MDMin: 74 11:42:53 -1959.384172 0.0012 MDMin: 75 11:42:53 -1959.384181 0.0014 MDMin: 76 11:42:54 -1959.384189 0.0021 MDMin: 77 11:42:55 -1959.384196 0.0024 MDMin: 78 11:42:56 -1959.384200 0.0012 MDMin: 79 11:42:57 -1959.384205 0.0012 MDMin: 80 11:42:58 -1959.384210 0.0012 MDMin: 81 11:42:59 -1959.384216 0.0013 MDMin: 82 11:43:00 -1959.384223 0.0016 MDMin: 83 11:43:00 -1959.384228 0.0018 MDMin: 84 11:43:01 -1959.384232 0.0010 Optimization terminated successfully. Current function value: 1959.380618 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0453290755453963 Migration Energy: 0.6440529886010609 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:43:03 -3389.492672 1.0787 MDMin: 1 11:43:04 -3389.580876 0.8892 MDMin: 2 11:43:05 -3389.740641 0.4378 MDMin: 3 11:43:06 -3389.830648 0.1213 MDMin: 4 11:43:07 -3389.866050 0.1029 MDMin: 5 11:43:09 -3389.877413 0.0824 MDMin: 6 11:43:09 -3389.883906 0.0330 MDMin: 7 11:43:11 -3389.887011 0.0279 MDMin: 8 11:43:12 -3389.890061 0.0267 MDMin: 9 11:43:12 -3389.892717 0.0433 MDMin: 10 11:43:14 -3389.894308 0.0670 MDMin: 11 11:43:15 -3389.894669 0.0230 MDMin: 12 11:43:16 -3389.895297 0.0178 MDMin: 13 11:43:16 -3389.896008 0.0144 MDMin: 14 11:43:18 -3389.896768 0.0181 MDMin: 15 11:43:19 -3389.897461 0.0250 MDMin: 16 11:43:19 -3389.897889 0.0246 MDMin: 17 11:43:20 -3389.898143 0.0110 MDMin: 18 11:43:22 -3389.898455 0.0101 MDMin: 19 11:43:23 -3389.898832 0.0111 MDMin: 20 11:43:24 -3389.899245 0.0176 MDMin: 21 11:43:25 -3389.899590 0.0253 MDMin: 22 11:43:25 -3389.899786 0.0151 MDMin: 23 11:43:26 -3389.899959 0.0071 MDMin: 24 11:43:27 -3389.900181 0.0073 MDMin: 25 11:43:27 -3389.900452 0.0075 MDMin: 26 11:43:29 -3389.900747 0.0123 MDMin: 27 11:43:30 -3389.901000 0.0182 MDMin: 28 11:43:31 -3389.901144 0.0107 MDMin: 29 11:43:31 -3389.901266 0.0057 MDMin: 30 11:43:32 -3389.901423 0.0053 MDMin: 31 11:43:33 -3389.901614 0.0057 MDMin: 32 11:43:34 -3389.901823 0.0074 MDMin: 33 11:43:35 -3389.902030 0.0144 MDMin: 34 11:43:36 -3389.902151 0.0104 MDMin: 35 11:43:36 -3389.902224 0.0044 MDMin: 36 11:43:37 -3389.902322 0.0041 MDMin: 37 11:43:38 -3389.902455 0.0041 MDMin: 38 11:43:39 -3389.902607 0.0039 MDMin: 39 11:43:40 -3389.902774 0.0072 MDMin: 40 11:43:41 -3389.902924 0.0130 MDMin: 41 11:43:42 -3389.902983 0.0056 MDMin: 42 11:43:43 -3389.903037 0.0033 MDMin: 43 11:43:44 -3389.903110 0.0033 MDMin: 44 11:43:45 -3389.903200 0.0031 MDMin: 45 11:43:46 -3389.903307 0.0039 MDMin: 46 11:43:47 -3389.903409 0.0085 MDMin: 47 11:43:48 -3389.903473 0.0097 MDMin: 48 11:43:48 -3389.903499 0.0029 MDMin: 49 11:43:49 -3389.903542 0.0027 MDMin: 50 11:43:50 -3389.903598 0.0027 MDMin: 51 11:43:51 -3389.903670 0.0025 MDMin: 52 11:43:52 -3389.903747 0.0039 MDMin: 53 11:43:52 -3389.903824 0.0097 MDMin: 54 11:43:53 -3389.903857 0.0061 MDMin: 55 11:43:54 -3389.903876 0.0023 MDMin: 56 11:43:55 -3389.903905 0.0022 MDMin: 57 11:43:56 -3389.903945 0.0022 MDMin: 58 11:43:58 -3389.903994 0.0021 MDMin: 59 11:43:59 -3389.904051 0.0024 MDMin: 60 11:44:00 -3389.904111 0.0048 MDMin: 61 11:44:00 -3389.904154 0.0109 MDMin: 62 11:44:00 -3389.904164 0.0042 MDMin: 63 11:44:01 -3389.904184 0.0025 MDMin: 64 11:44:03 -3389.904205 0.0020 MDMin: 65 11:44:04 -3389.904230 0.0023 MDMin: 66 11:44:04 -3389.904257 0.0029 MDMin: 67 11:44:05 -3389.904284 0.0040 MDMin: 68 11:44:06 -3389.904303 0.0030 MDMin: 69 11:44:08 -3389.904319 0.0017 MDMin: 70 11:44:09 -3389.904335 0.0016 MDMin: 71 11:44:10 -3389.904356 0.0020 MDMin: 72 11:44:11 -3389.904377 0.0033 MDMin: 73 11:44:12 -3389.904397 0.0052 MDMin: 74 11:44:13 -3389.904409 0.0029 MDMin: 75 11:44:14 -3389.904420 0.0016 MDMin: 76 11:44:15 -3389.904432 0.0014 MDMin: 77 11:44:16 -3389.904447 0.0018 MDMin: 78 11:44:17 -3389.904464 0.0026 MDMin: 79 11:44:18 -3389.904479 0.0037 MDMin: 80 11:44:20 -3389.904489 0.0022 MDMin: 81 11:44:21 -3389.904497 0.0013 MDMin: 82 11:44:22 -3389.904508 0.0013 MDMin: 83 11:44:22 -3389.904520 0.0014 MDMin: 84 11:44:24 -3389.904534 0.0020 MDMin: 85 11:44:24 -3389.904546 0.0029 MDMin: 86 11:44:25 -3389.904554 0.0019 MDMin: 87 11:44:26 -3389.904561 0.0012 MDMin: 88 11:44:26 -3389.904569 0.0011 MDMin: 89 11:44:27 -3389.904579 0.0013 MDMin: 90 11:44:28 -3389.904589 0.0015 MDMin: 91 11:44:29 -3389.904599 0.0018 MDMin: 92 11:44:30 -3389.904607 0.0016 MDMin: 93 11:44:31 -3389.904612 0.0011 MDMin: 94 11:44:31 -3389.904618 0.0011 MDMin: 95 11:44:32 -3389.904624 0.0012 MDMin: 96 11:44:33 -3389.904632 0.0016 MDMin: 97 11:44:34 -3389.904638 0.0023 MDMin: 98 11:44:35 -3389.904643 0.0017 MDMin: 99 11:44:35 -3389.904647 0.0010 Optimization terminated successfully. Current function value: 3389.901020 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0442916749275355 Migration Energy: 0.64468834688887 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6429457281924442, 1.0475658380220239] [5, 0.6440529886010609, 1.0453290755453963] [6, 0.64468834688887, 1.0442916749275355] [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: [0.6429457281924442, 0.6440529886010609] Fitting Results: (array([ 0.6452147 , -0.14521448]), 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: [0.6440529886010609, 0.64468834688887] Fitting Results: (array([ 0.64556109, -0.1885129 ]), 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: [0.6429457281924442, 0.6440529886010609, 0.64468834688887] Fitting Results: (array([ 0.64536705, -0.15622518]), array([6.50303674e-09]), 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: [1.0475658380220239, 1.0453290755453963] Fitting Results: (array([1.04298231, 0.2933459 ]), 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: [1.0453290755453963, 1.0442916749275355] Fitting Results: (array([1.04286667, 0.30780018]), 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: [1.0475658380220239, 1.0453290755453963, 1.0442916749275355] Fitting Results: (array([1.04293145, 0.29702159]), array([7.24711823e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6455610917897068, 0.00019404237806974756] Vacancy Formation Energy: [1.042866674078826, 6.47770488118038e-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" 0.6455610917897068 "source-unit" "eV" "source-std-uncert-value" 0.00019404237806974756 } "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" 4.079999908804892 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999908804892 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999908804892 "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" [ "Au" ] } } { "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" 1.042866674078826 "source-unit" "eV" "source-std-uncert-value" 6.47770488118038e-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" 4.079999908804892 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999908804892 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999908804892 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.71999999796958 "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" 4.079999908804892 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.079999908804892 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.079999908804892 "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" [ "Au" ] } } ]