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_Mendelev_King_Cu__MO_748636486270_004 fcc [3.63902983814] 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 00:41:51 -870.390226 0.8659 MDMin: 1 00:41:51 -870.456340 0.7510 MDMin: 2 00:41:51 -870.593925 0.4482 MDMin: 3 00:41:52 -870.695489 0.1443 MDMin: 4 00:41:52 -870.738340 0.0768 MDMin: 5 00:41:52 -870.749527 0.0916 MDMin: 6 00:41:52 -870.754196 0.0429 MDMin: 7 00:41:53 -870.757698 0.0348 MDMin: 8 00:41:53 -870.760646 0.0329 MDMin: 9 00:41:53 -870.763360 0.0549 MDMin: 10 00:41:53 -870.764895 0.1033 MDMin: 11 00:41:53 -870.765399 0.0288 MDMin: 12 00:41:53 -870.766356 0.0225 MDMin: 13 00:41:53 -870.767433 0.0251 MDMin: 14 00:41:54 -870.768507 0.0412 MDMin: 15 00:41:54 -870.769161 0.0293 MDMin: 16 00:41:54 -870.769593 0.0144 MDMin: 17 00:41:54 -870.770126 0.0148 MDMin: 18 00:41:54 -870.770732 0.0164 MDMin: 19 00:41:55 -870.771271 0.0196 MDMin: 20 00:41:55 -870.771560 0.0123 MDMin: 21 00:41:55 -870.771849 0.0123 MDMin: 22 00:41:55 -870.772205 0.0109 MDMin: 23 00:41:55 -870.772624 0.0129 MDMin: 24 00:41:55 -870.772944 0.0169 MDMin: 25 00:41:55 -870.773099 0.0101 MDMin: 26 00:41:56 -870.773299 0.0088 MDMin: 27 00:41:56 -870.773547 0.0093 MDMin: 28 00:41:56 -870.773807 0.0127 MDMin: 29 00:41:56 -870.774002 0.0144 MDMin: 30 00:41:56 -870.774086 0.0071 MDMin: 31 00:41:56 -870.774209 0.0067 MDMin: 32 00:41:57 -870.774363 0.0064 MDMin: 33 00:41:57 -870.774541 0.0116 MDMin: 34 00:41:57 -870.774623 0.0119 MDMin: 35 00:41:57 -870.774648 0.0056 MDMin: 36 00:41:57 -870.774708 0.0051 MDMin: 37 00:41:58 -870.774784 0.0052 MDMin: 38 00:41:58 -870.774847 0.0060 MDMin: 39 00:41:58 -870.774893 0.0048 MDMin: 40 00:41:58 -870.774932 0.0042 MDMin: 41 00:41:58 -870.774975 0.0043 MDMin: 42 00:41:58 -870.775030 0.0041 MDMin: 43 00:41:58 -870.775067 0.0047 MDMin: 44 00:41:59 -870.775096 0.0034 MDMin: 45 00:41:59 -870.775124 0.0036 MDMin: 46 00:41:59 -870.775154 0.0031 MDMin: 47 00:41:59 -870.775191 0.0037 MDMin: 48 00:41:59 -870.775212 0.0034 MDMin: 49 00:41:59 -870.775229 0.0029 MDMin: 50 00:42:00 -870.775248 0.0027 MDMin: 51 00:42:00 -870.775270 0.0026 MDMin: 52 00:42:00 -870.775295 0.0029 MDMin: 53 00:42:00 -870.775308 0.0028 MDMin: 54 00:42:01 -870.775319 0.0022 MDMin: 55 00:42:01 -870.775329 0.0023 MDMin: 56 00:42:01 -870.775347 0.0026 MDMin: 57 00:42:01 -870.775362 0.0027 MDMin: 58 00:42:01 -870.775374 0.0022 MDMin: 59 00:42:01 -870.775378 0.0022 MDMin: 60 00:42:01 -870.775386 0.0021 MDMin: 61 00:42:01 -870.775396 0.0024 MDMin: 62 00:42:02 -870.775407 0.0028 MDMin: 63 00:42:02 -870.775418 0.0028 MDMin: 64 00:42:02 -870.775423 0.0019 MDMin: 65 00:42:02 -870.775426 0.0020 MDMin: 66 00:42:02 -870.775432 0.0021 MDMin: 67 00:42:02 -870.775438 0.0023 MDMin: 68 00:42:03 -870.775443 0.0020 MDMin: 69 00:42:03 -870.775446 0.0016 MDMin: 70 00:42:03 -870.775448 0.0019 MDMin: 71 00:42:03 -870.775453 0.0019 MDMin: 72 00:42:03 -870.775456 0.0020 MDMin: 73 00:42:03 -870.775460 0.0010 MDMin: 74 00:42:03 -870.775462 0.0020 MDMin: 75 00:42:04 -870.775465 0.0013 MDMin: 76 00:42:04 -870.775466 0.0019 MDMin: 77 00:42:04 -870.775469 0.0010 Optimization terminated successfully. Current function value: 870.770727 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10662294415 Migration Energy: 0.916036412397 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 00:42:08 -1705.533981 0.8652 MDMin: 1 00:42:08 -1705.600078 0.7505 MDMin: 2 00:42:08 -1705.737628 0.4480 MDMin: 3 00:42:09 -1705.839295 0.1443 MDMin: 4 00:42:09 -1705.882202 0.0769 MDMin: 5 00:42:09 -1705.893424 0.0915 MDMin: 6 00:42:10 -1705.898002 0.0434 MDMin: 7 00:42:10 -1705.901353 0.0347 MDMin: 8 00:42:10 -1705.904035 0.0330 MDMin: 9 00:42:10 -1705.906410 0.0511 MDMin: 10 00:42:11 -1705.907655 0.0893 MDMin: 11 00:42:11 -1705.908119 0.0267 MDMin: 12 00:42:11 -1705.908971 0.0201 MDMin: 13 00:42:11 -1705.909992 0.0225 MDMin: 14 00:42:12 -1705.910936 0.0375 MDMin: 15 00:42:12 -1705.911496 0.0279 MDMin: 16 00:42:12 -1705.911894 0.0133 MDMin: 17 00:42:12 -1705.912422 0.0136 MDMin: 18 00:42:13 -1705.913042 0.0135 MDMin: 19 00:42:13 -1705.913653 0.0185 MDMin: 20 00:42:13 -1705.913968 0.0139 MDMin: 21 00:42:13 -1705.914206 0.0109 MDMin: 22 00:42:14 -1705.914542 0.0098 MDMin: 23 00:42:14 -1705.914990 0.0106 MDMin: 24 00:42:14 -1705.915422 0.0166 MDMin: 25 00:42:15 -1705.915667 0.0118 MDMin: 26 00:42:15 -1705.915808 0.0082 MDMin: 27 00:42:15 -1705.916032 0.0079 MDMin: 28 00:42:15 -1705.916339 0.0075 MDMin: 29 00:42:15 -1705.916714 0.0080 MDMin: 30 00:42:16 -1705.917027 0.0174 MDMin: 31 00:42:16 -1705.917127 0.0064 MDMin: 32 00:42:16 -1705.917248 0.0062 MDMin: 33 00:42:17 -1705.917417 0.0059 MDMin: 34 00:42:17 -1705.917608 0.0072 MDMin: 35 00:42:17 -1705.917790 0.0140 MDMin: 36 00:42:18 -1705.917854 0.0055 MDMin: 37 00:42:18 -1705.917927 0.0049 MDMin: 38 00:42:18 -1705.918030 0.0050 MDMin: 39 00:42:18 -1705.918148 0.0063 MDMin: 40 00:42:19 -1705.918250 0.0102 MDMin: 41 00:42:19 -1705.918291 0.0042 MDMin: 42 00:42:19 -1705.918351 0.0042 MDMin: 43 00:42:19 -1705.918429 0.0039 MDMin: 44 00:42:20 -1705.918522 0.0052 MDMin: 45 00:42:20 -1705.918587 0.0074 MDMin: 46 00:42:21 -1705.918615 0.0036 MDMin: 47 00:42:21 -1705.918660 0.0034 MDMin: 48 00:42:22 -1705.918723 0.0033 MDMin: 49 00:42:22 -1705.918800 0.0034 MDMin: 50 00:42:22 -1705.918875 0.0054 MDMin: 51 00:42:23 -1705.918906 0.0035 MDMin: 52 00:42:23 -1705.918919 0.0027 MDMin: 53 00:42:23 -1705.918944 0.0027 MDMin: 54 00:42:24 -1705.918982 0.0026 MDMin: 55 00:42:24 -1705.919025 0.0030 MDMin: 56 00:42:24 -1705.919060 0.0042 MDMin: 57 00:42:25 -1705.919073 0.0023 MDMin: 58 00:42:25 -1705.919091 0.0023 MDMin: 59 00:42:25 -1705.919118 0.0025 MDMin: 60 00:42:26 -1705.919150 0.0030 MDMin: 61 00:42:26 -1705.919178 0.0067 MDMin: 62 00:42:26 -1705.919189 0.0028 MDMin: 63 00:42:26 -1705.919201 0.0019 MDMin: 64 00:42:27 -1705.919213 0.0022 MDMin: 65 00:42:27 -1705.919232 0.0025 MDMin: 66 00:42:27 -1705.919245 0.0036 MDMin: 67 00:42:27 -1705.919254 0.0019 MDMin: 68 00:42:28 -1705.919262 0.0015 MDMin: 69 00:42:28 -1705.919270 0.0022 MDMin: 70 00:42:28 -1705.919282 0.0021 MDMin: 71 00:42:29 -1705.919293 0.0022 MDMin: 72 00:42:29 -1705.919299 0.0017 MDMin: 73 00:42:29 -1705.919305 0.0013 MDMin: 74 00:42:29 -1705.919310 0.0021 MDMin: 75 00:42:29 -1705.919319 0.0020 MDMin: 76 00:42:30 -1705.919327 0.0021 MDMin: 77 00:42:30 -1705.919331 0.0016 MDMin: 78 00:42:30 -1705.919336 0.0018 MDMin: 79 00:42:30 -1705.919340 0.0019 MDMin: 80 00:42:31 -1705.919347 0.0011 MDMin: 81 00:42:31 -1705.919351 0.0020 MDMin: 82 00:42:31 -1705.919356 0.0013 MDMin: 83 00:42:32 -1705.919358 0.0018 MDMin: 84 00:42:32 -1705.919363 0.0010 Optimization terminated successfully. Current function value: 1705.914616 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10606963772 Migration Energy: 0.916177120254 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 00:42:36 -2951.403501 0.8661 MDMin: 1 00:42:37 -2951.469695 0.7512 MDMin: 2 00:42:37 -2951.607440 0.4485 MDMin: 3 00:42:37 -2951.709232 0.1443 MDMin: 4 00:42:38 -2951.752168 0.0770 MDMin: 5 00:42:38 -2951.763384 0.0917 MDMin: 6 00:42:39 -2951.767951 0.0437 MDMin: 7 00:42:39 -2951.771304 0.0347 MDMin: 8 00:42:40 -2951.773967 0.0329 MDMin: 9 00:42:40 -2951.776311 0.0507 MDMin: 10 00:42:41 -2951.777507 0.0871 MDMin: 11 00:42:41 -2951.777940 0.0264 MDMin: 12 00:42:42 -2951.778757 0.0203 MDMin: 13 00:42:42 -2951.779723 0.0208 MDMin: 14 00:42:43 -2951.780607 0.0321 MDMin: 15 00:42:43 -2951.781109 0.0246 MDMin: 16 00:42:44 -2951.781474 0.0129 MDMin: 17 00:42:44 -2951.781964 0.0130 MDMin: 18 00:42:45 -2951.782530 0.0157 MDMin: 19 00:42:45 -2951.783103 0.0230 MDMin: 20 00:42:45 -2951.783404 0.0206 MDMin: 21 00:42:46 -2951.783608 0.0100 MDMin: 22 00:42:47 -2951.783897 0.0094 MDMin: 23 00:42:47 -2951.784300 0.0096 MDMin: 24 00:42:48 -2951.784709 0.0192 MDMin: 25 00:42:48 -2951.784951 0.0195 MDMin: 26 00:42:49 -2951.785065 0.0076 MDMin: 27 00:42:49 -2951.785272 0.0071 MDMin: 28 00:42:50 -2951.785548 0.0069 MDMin: 29 00:42:50 -2951.785907 0.0061 MDMin: 30 00:42:51 -2951.786246 0.0123 MDMin: 31 00:42:51 -2951.786379 0.0097 MDMin: 32 00:42:52 -2951.786423 0.0054 MDMin: 33 00:42:52 -2951.786537 0.0056 MDMin: 34 00:42:53 -2951.786687 0.0050 MDMin: 35 00:42:53 -2951.786864 0.0060 MDMin: 36 00:42:54 -2951.786994 0.0078 MDMin: 37 00:42:54 -2951.787066 0.0048 MDMin: 38 00:42:55 -2951.787160 0.0044 MDMin: 39 00:42:56 -2951.787280 0.0046 MDMin: 40 00:42:56 -2951.787424 0.0048 MDMin: 41 00:42:57 -2951.787524 0.0062 MDMin: 42 00:42:57 -2951.787573 0.0038 MDMin: 43 00:42:57 -2951.787647 0.0038 MDMin: 44 00:42:58 -2951.787748 0.0036 MDMin: 45 00:42:58 -2951.787871 0.0038 MDMin: 46 00:42:58 -2951.787969 0.0057 MDMin: 47 00:42:59 -2951.788004 0.0032 MDMin: 48 00:42:59 -2951.788059 0.0031 MDMin: 49 00:43:00 -2951.788134 0.0031 MDMin: 50 00:43:00 -2951.788228 0.0032 MDMin: 51 00:43:01 -2951.788315 0.0067 MDMin: 52 00:43:02 -2951.788347 0.0028 MDMin: 53 00:43:02 -2951.788375 0.0027 MDMin: 54 00:43:03 -2951.788418 0.0026 MDMin: 55 00:43:03 -2951.788474 0.0026 MDMin: 56 00:43:04 -2951.788536 0.0034 MDMin: 57 00:43:04 -2951.788571 0.0036 MDMin: 58 00:43:05 -2951.788588 0.0023 MDMin: 59 00:43:05 -2951.788616 0.0023 MDMin: 60 00:43:06 -2951.788659 0.0024 MDMin: 61 00:43:06 -2951.788711 0.0031 MDMin: 62 00:43:07 -2951.788766 0.0039 MDMin: 63 00:43:07 -2951.788802 0.0041 MDMin: 64 00:43:08 -2951.788809 0.0021 MDMin: 65 00:43:08 -2951.788827 0.0022 MDMin: 66 00:43:08 -2951.788848 0.0019 MDMin: 67 00:43:09 -2951.788871 0.0022 MDMin: 68 00:43:10 -2951.788891 0.0029 MDMin: 69 00:43:10 -2951.788909 0.0021 MDMin: 70 00:43:10 -2951.788923 0.0021 MDMin: 71 00:43:11 -2951.788940 0.0018 MDMin: 72 00:43:11 -2951.788957 0.0021 MDMin: 73 00:43:12 -2951.788973 0.0025 MDMin: 74 00:43:12 -2951.788986 0.0021 MDMin: 75 00:43:13 -2951.788997 0.0018 MDMin: 76 00:43:13 -2951.789011 0.0021 MDMin: 77 00:43:14 -2951.789024 0.0026 MDMin: 78 00:43:14 -2951.789037 0.0029 MDMin: 79 00:43:14 -2951.789047 0.0024 MDMin: 80 00:43:15 -2951.789056 0.0018 MDMin: 81 00:43:16 -2951.789068 0.0021 MDMin: 82 00:43:16 -2951.789078 0.0025 MDMin: 83 00:43:16 -2951.789089 0.0029 MDMin: 84 00:43:17 -2951.789096 0.0020 MDMin: 85 00:43:18 -2951.789104 0.0016 MDMin: 86 00:43:18 -2951.789112 0.0019 MDMin: 87 00:43:19 -2951.789121 0.0019 MDMin: 88 00:43:20 -2951.789130 0.0018 MDMin: 89 00:43:20 -2951.789135 0.0017 MDMin: 90 00:43:21 -2951.789142 0.0011 MDMin: 91 00:43:22 -2951.789148 0.0020 MDMin: 92 00:43:22 -2951.789157 0.0018 MDMin: 93 00:43:22 -2951.789162 0.0018 MDMin: 94 00:43:23 -2951.789167 0.0016 MDMin: 95 00:43:24 -2951.789173 0.0018 MDMin: 96 00:43:25 -2951.789178 0.0018 MDMin: 97 00:43:25 -2951.789185 0.0010 MDMin: 98 00:43:26 -2951.789189 0.0020 MDMin: 99 00:43:26 -2951.789194 0.0012 MDMin: 100 00:43:26 -2951.789197 0.0018 MDMin: 101 00:43:27 -2951.789203 0.0009 Optimization terminated successfully. Current function value: 2951.784453 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10581360619 Migration Energy: 0.916371402999 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9160364123974887, 1.1066229441511268] [5, 0.9161771202539057, 1.1060696377203385] [6, 0.9163714029987204, 1.1058136061910773] [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: [0.9160364123974887, 0.9161771202539057] Fitting Results: (array([ 0.91632475, -0.01845349]), 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: [0.9161771202539057, 0.9163714029987204] Fitting Results: (array([ 0.91663827, -0.05764433]), 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: [0.9160364123974887, 0.9161771202539057, 0.9163714029987204] Fitting Results: (array([ 0.91646264, -0.02841964]), array([5.32771902e-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: [1.1066229441511268, 1.1060696377203385] Fitting Results: (array([1.10548912, 0.07256478]), 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: [1.1060696377203385, 1.1058136061910773] Fitting Results: (array([1.10546191, 0.0759654 ]), 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: [1.1066229441511268, 1.1060696377203385, 1.1058136061910773] Fitting Results: (array([1.10547715, 0.07342955]), array([4.01133188e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9166382749009387, 0.0001778442040630435] Vacancy Formation Energy: [1.1054619145300046, 2.4959242332792836e-05] FIRE Uncertainty: 1.97663480321e-05 [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" 0.9166382749009387 "source-unit" "eV" "source-std-uncert-value" 0.0001778442040630435 } "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" 3.63902983814 "source-unit" "angstrom" } "host-b" { "source-value" 3.63902983814 "source-unit" "angstrom" } "host-c" { "source-value" 3.63902983814 "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" 1.1054619145300046 "source-unit" "eV" "source-std-uncert-value" 2.4959242332792836e-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" 3.63902983814 "source-unit" "angstrom" } "host-b" { "source-value" 3.63902983814 "source-unit" "angstrom" } "host-c" { "source-value" 3.63902983814 "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" -13.69087665185674 "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" 3.63902983814 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.63902983814 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.63902983814 "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" ] } } ]