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 MEAM_LAMMPS_EtesamiAsadi_2018_Cu__MO_227887284491_002 fcc [3.619999974966049] 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 11:54:31 -899.794489 1.9871 MDMin: 1 11:54:32 -900.075202 1.3848 MDMin: 2 11:54:33 -900.405757 0.3920 MDMin: 3 11:54:33 -900.498731 0.1738 MDMin: 4 11:54:33 -900.514985 0.1388 MDMin: 5 11:54:33 -900.522263 0.0729 MDMin: 6 11:54:33 -900.527254 0.0823 MDMin: 7 11:54:34 -900.530743 0.0952 MDMin: 8 11:54:34 -900.532810 0.0887 MDMin: 9 11:54:35 -900.534274 0.0692 MDMin: 10 11:54:36 -900.535548 0.0683 MDMin: 11 11:54:37 -900.536673 0.0587 MDMin: 12 11:54:38 -900.537543 0.0531 MDMin: 13 11:54:39 -900.538235 0.0433 MDMin: 14 11:54:40 -900.538922 0.0395 MDMin: 15 11:54:41 -900.539575 0.0422 MDMin: 16 11:54:43 -900.540126 0.0427 MDMin: 17 11:54:44 -900.540577 0.0376 MDMin: 18 11:54:44 -900.540965 0.0270 MDMin: 19 11:54:45 -900.541347 0.0274 MDMin: 20 11:54:47 -900.541728 0.0286 MDMin: 21 11:54:47 -900.542018 0.0297 MDMin: 22 11:54:49 -900.542254 0.0214 MDMin: 23 11:54:50 -900.542465 0.0161 MDMin: 24 11:54:51 -900.542678 0.0184 MDMin: 25 11:54:51 -900.542884 0.0198 MDMin: 26 11:54:52 -900.543034 0.0209 MDMin: 27 11:54:53 -900.543152 0.0118 MDMin: 28 11:54:54 -900.543257 0.0107 MDMin: 29 11:54:55 -900.543376 0.0123 MDMin: 30 11:54:56 -900.543477 0.0156 MDMin: 31 11:54:56 -900.543550 0.0125 MDMin: 32 11:54:57 -900.543601 0.0065 MDMin: 33 11:54:58 -900.543663 0.0058 MDMin: 34 11:54:59 -900.543728 0.0076 MDMin: 35 11:55:01 -900.543787 0.0089 MDMin: 36 11:55:01 -900.543828 0.0075 MDMin: 37 11:55:02 -900.543853 0.0053 MDMin: 38 11:55:04 -900.543887 0.0056 MDMin: 39 11:55:05 -900.543917 0.0075 MDMin: 40 11:55:06 -900.543945 0.0070 MDMin: 41 11:55:07 -900.543962 0.0039 MDMin: 42 11:55:09 -900.543981 0.0031 MDMin: 43 11:55:09 -900.544004 0.0037 MDMin: 44 11:55:10 -900.544024 0.0047 MDMin: 45 11:55:11 -900.544043 0.0044 MDMin: 46 11:55:12 -900.544055 0.0031 MDMin: 47 11:55:13 -900.544068 0.0031 MDMin: 48 11:55:14 -900.544085 0.0024 MDMin: 49 11:55:15 -900.544097 0.0032 MDMin: 50 11:55:16 -900.544111 0.0033 MDMin: 51 11:55:17 -900.544120 0.0028 MDMin: 52 11:55:18 -900.544129 0.0031 MDMin: 53 11:55:19 -900.544141 0.0037 MDMin: 54 11:55:20 -900.544151 0.0039 MDMin: 55 11:55:20 -900.544162 0.0022 MDMin: 56 11:55:21 -900.544168 0.0031 MDMin: 57 11:55:22 -900.544176 0.0022 MDMin: 58 11:55:23 -900.544181 0.0030 MDMin: 59 11:55:24 -900.544187 0.0015 MDMin: 60 11:55:26 -900.544192 0.0031 MDMin: 61 11:55:27 -900.544199 0.0012 MDMin: 62 11:55:28 -900.544203 0.0031 MDMin: 63 11:55:29 -900.544209 0.0011 MDMin: 64 11:55:29 -900.544213 0.0031 MDMin: 65 11:55:30 -900.544219 0.0010 MDMin: 66 11:55:31 -900.544224 0.0032 MDMin: 67 11:55:32 -900.544230 0.0026 MDMin: 68 11:55:33 -900.544233 0.0022 MDMin: 69 11:55:34 -900.544236 0.0024 MDMin: 70 11:55:35 -900.544240 0.0024 MDMin: 71 11:55:36 -900.544242 0.0023 MDMin: 72 11:55:37 -900.544245 0.0012 MDMin: 73 11:55:40 -900.544249 0.0033 MDMin: 74 11:55:41 -900.544254 0.0013 MDMin: 75 11:55:41 -900.544257 0.0034 MDMin: 76 11:55:42 -900.544261 0.0016 MDMin: 77 11:55:43 -900.544265 0.0008 Optimization terminated successfully. Current function value: 900.537354 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1855000760571102 Migration Energy: 0.9771463109417482 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:55:46 -1763.552633 1.9909 MDMin: 1 11:55:48 -1763.834329 1.3865 MDMin: 2 11:55:49 -1764.165416 0.3918 MDMin: 3 11:55:50 -1764.258097 0.1746 MDMin: 4 11:55:52 -1764.273941 0.1380 MDMin: 5 11:55:54 -1764.280961 0.0719 MDMin: 6 11:55:55 -1764.285728 0.0814 MDMin: 7 11:55:56 -1764.288950 0.0947 MDMin: 8 11:55:57 -1764.290766 0.0828 MDMin: 9 11:55:59 -1764.292082 0.0654 MDMin: 10 11:56:01 -1764.293241 0.0655 MDMin: 11 11:56:02 -1764.294273 0.0562 MDMin: 12 11:56:03 -1764.295071 0.0512 MDMin: 13 11:56:04 -1764.295711 0.0409 MDMin: 14 11:56:06 -1764.296372 0.0376 MDMin: 15 11:56:08 -1764.297019 0.0415 MDMin: 16 11:56:09 -1764.297575 0.0430 MDMin: 17 11:56:11 -1764.298040 0.0380 MDMin: 18 11:56:12 -1764.298457 0.0274 MDMin: 19 11:56:14 -1764.298876 0.0279 MDMin: 20 11:56:15 -1764.299311 0.0296 MDMin: 21 11:56:17 -1764.299673 0.0320 MDMin: 22 11:56:17 -1764.299963 0.0247 MDMin: 23 11:56:19 -1764.300233 0.0180 MDMin: 24 11:56:20 -1764.300512 0.0202 MDMin: 25 11:56:22 -1764.300799 0.0219 MDMin: 26 11:56:24 -1764.301031 0.0258 MDMin: 27 11:56:26 -1764.301217 0.0167 MDMin: 28 11:56:27 -1764.301382 0.0143 MDMin: 29 11:56:29 -1764.301569 0.0138 MDMin: 30 11:56:30 -1764.301747 0.0191 MDMin: 31 11:56:32 -1764.301900 0.0179 MDMin: 32 11:56:34 -1764.302009 0.0125 MDMin: 33 11:56:34 -1764.302120 0.0083 MDMin: 34 11:56:36 -1764.302233 0.0116 MDMin: 35 11:56:36 -1764.302348 0.0168 MDMin: 36 11:56:38 -1764.302423 0.0145 MDMin: 37 11:56:38 -1764.302485 0.0082 MDMin: 38 11:56:39 -1764.302552 0.0065 MDMin: 39 11:56:41 -1764.302631 0.0081 MDMin: 40 11:56:42 -1764.302714 0.0102 MDMin: 41 11:56:42 -1764.302772 0.0087 MDMin: 42 11:56:43 -1764.302819 0.0050 MDMin: 43 11:56:45 -1764.302868 0.0038 MDMin: 44 11:56:46 -1764.302925 0.0051 MDMin: 45 11:56:48 -1764.302987 0.0090 MDMin: 46 11:56:49 -1764.303028 0.0096 MDMin: 47 11:56:50 -1764.303057 0.0050 MDMin: 48 11:56:52 -1764.303086 0.0039 MDMin: 49 11:56:52 -1764.303120 0.0040 MDMin: 50 11:56:53 -1764.303160 0.0052 MDMin: 51 11:56:54 -1764.303190 0.0063 MDMin: 52 11:56:56 -1764.303215 0.0031 MDMin: 53 11:56:58 -1764.303236 0.0031 MDMin: 54 11:56:59 -1764.303262 0.0040 MDMin: 55 11:57:00 -1764.303289 0.0052 MDMin: 56 11:57:02 -1764.303309 0.0059 MDMin: 57 11:57:03 -1764.303324 0.0043 MDMin: 58 11:57:04 -1764.303335 0.0032 MDMin: 59 11:57:06 -1764.303350 0.0035 MDMin: 60 11:57:06 -1764.303364 0.0041 MDMin: 61 11:57:08 -1764.303378 0.0035 MDMin: 62 11:57:10 -1764.303387 0.0029 MDMin: 63 11:57:11 -1764.303399 0.0031 MDMin: 64 11:57:13 -1764.303410 0.0035 MDMin: 65 11:57:14 -1764.303422 0.0037 MDMin: 66 11:57:15 -1764.303433 0.0034 MDMin: 67 11:57:17 -1764.303442 0.0031 MDMin: 68 11:57:17 -1764.303450 0.0030 MDMin: 69 11:57:18 -1764.303458 0.0030 MDMin: 70 11:57:19 -1764.303466 0.0030 MDMin: 71 11:57:20 -1764.303472 0.0029 MDMin: 72 11:57:21 -1764.303479 0.0017 MDMin: 73 11:57:22 -1764.303485 0.0032 MDMin: 74 11:57:23 -1764.303493 0.0030 MDMin: 75 11:57:24 -1764.303498 0.0027 MDMin: 76 11:57:25 -1764.303503 0.0028 MDMin: 77 11:57:27 -1764.303509 0.0030 MDMin: 78 11:57:28 -1764.303514 0.0032 MDMin: 79 11:57:29 -1764.303521 0.0014 MDMin: 80 11:57:31 -1764.303526 0.0032 MDMin: 81 11:57:33 -1764.303532 0.0031 MDMin: 82 11:57:33 -1764.303537 0.0011 MDMin: 83 11:57:35 -1764.303540 0.0032 MDMin: 84 11:57:35 -1764.303546 0.0030 MDMin: 85 11:57:36 -1764.303550 0.0026 MDMin: 86 11:57:37 -1764.303552 0.0026 MDMin: 87 11:57:37 -1764.303556 0.0008 Optimization terminated successfully. Current function value: 1764.296609 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1845957049295066 Migration Energy: 0.978795717636558 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:57:43 -3052.110344 1.9957 MDMin: 1 11:57:44 -3052.393235 1.3890 MDMin: 2 11:57:45 -3052.725161 0.3920 MDMin: 3 11:57:47 -3052.817903 0.1751 MDMin: 4 11:57:48 -3052.833714 0.1381 MDMin: 5 11:57:49 -3052.840712 0.0719 MDMin: 6 11:57:50 -3052.845483 0.0812 MDMin: 7 11:57:52 -3052.848701 0.0947 MDMin: 8 11:57:53 -3052.850495 0.0829 MDMin: 9 11:57:54 -3052.851773 0.0650 MDMin: 10 11:57:55 -3052.852896 0.0648 MDMin: 11 11:57:56 -3052.853883 0.0550 MDMin: 12 11:57:58 -3052.854634 0.0499 MDMin: 13 11:57:59 -3052.855234 0.0394 MDMin: 14 11:58:01 -3052.855852 0.0361 MDMin: 15 11:58:02 -3052.856449 0.0401 MDMin: 16 11:58:03 -3052.856960 0.0415 MDMin: 17 11:58:04 -3052.857384 0.0360 MDMin: 18 11:58:05 -3052.857763 0.0260 MDMin: 19 11:58:06 -3052.858151 0.0266 MDMin: 20 11:58:08 -3052.858553 0.0287 MDMin: 21 11:58:08 -3052.858880 0.0306 MDMin: 22 11:58:10 -3052.859157 0.0235 MDMin: 23 11:58:11 -3052.859409 0.0174 MDMin: 24 11:58:12 -3052.859679 0.0198 MDMin: 25 11:58:13 -3052.859953 0.0217 MDMin: 26 11:58:14 -3052.860182 0.0252 MDMin: 27 11:58:16 -3052.860366 0.0165 MDMin: 28 11:58:16 -3052.860535 0.0142 MDMin: 29 11:58:18 -3052.860723 0.0147 MDMin: 30 11:58:19 -3052.860906 0.0185 MDMin: 31 11:58:20 -3052.861059 0.0196 MDMin: 32 11:58:20 -3052.861175 0.0124 MDMin: 33 11:58:21 -3052.861293 0.0097 MDMin: 34 11:58:22 -3052.861429 0.0107 MDMin: 35 11:58:23 -3052.861564 0.0127 MDMin: 36 11:58:24 -3052.861683 0.0136 MDMin: 37 11:58:25 -3052.861766 0.0097 MDMin: 38 11:58:26 -3052.861853 0.0104 MDMin: 39 11:58:26 -3052.861939 0.0132 MDMin: 40 11:58:27 -3052.862021 0.0146 MDMin: 41 11:58:28 -3052.862085 0.0102 MDMin: 42 11:58:29 -3052.862142 0.0073 MDMin: 43 11:58:30 -3052.862212 0.0077 MDMin: 44 11:58:31 -3052.862283 0.0098 MDMin: 45 11:58:32 -3052.862351 0.0118 MDMin: 46 11:58:33 -3052.862403 0.0080 MDMin: 47 11:58:34 -3052.862449 0.0057 MDMin: 48 11:58:34 -3052.862507 0.0056 MDMin: 49 11:58:35 -3052.862566 0.0073 MDMin: 50 11:58:36 -3052.862624 0.0086 MDMin: 51 11:58:36 -3052.862665 0.0062 MDMin: 52 11:58:37 -3052.862703 0.0046 MDMin: 53 11:58:38 -3052.862746 0.0038 MDMin: 54 11:58:38 -3052.862790 0.0057 MDMin: 55 11:58:39 -3052.862833 0.0081 MDMin: 56 11:58:40 -3052.862859 0.0069 MDMin: 57 11:58:40 -3052.862884 0.0044 MDMin: 58 11:58:41 -3052.862912 0.0041 MDMin: 59 11:58:42 -3052.862945 0.0057 MDMin: 60 11:58:43 -3052.862977 0.0070 MDMin: 61 11:58:44 -3052.863001 0.0055 MDMin: 62 11:58:44 -3052.863022 0.0034 MDMin: 63 11:58:45 -3052.863046 0.0034 MDMin: 64 11:58:46 -3052.863073 0.0039 MDMin: 65 11:58:47 -3052.863099 0.0049 MDMin: 66 11:58:47 -3052.863119 0.0041 MDMin: 67 11:58:48 -3052.863134 0.0031 MDMin: 68 11:58:49 -3052.863150 0.0033 MDMin: 69 11:58:49 -3052.863169 0.0042 MDMin: 70 11:58:50 -3052.863186 0.0051 MDMin: 71 11:58:50 -3052.863201 0.0039 MDMin: 72 11:58:51 -3052.863212 0.0028 MDMin: 73 11:58:51 -3052.863227 0.0027 MDMin: 74 11:58:52 -3052.863240 0.0036 MDMin: 75 11:58:52 -3052.863256 0.0044 MDMin: 76 11:58:53 -3052.863267 0.0029 MDMin: 77 11:58:53 -3052.863277 0.0028 MDMin: 78 11:58:54 -3052.863289 0.0032 MDMin: 79 11:58:54 -3052.863301 0.0036 MDMin: 80 11:58:55 -3052.863314 0.0033 MDMin: 81 11:58:55 -3052.863323 0.0032 MDMin: 82 11:58:56 -3052.863332 0.0028 MDMin: 83 11:58:57 -3052.863341 0.0031 MDMin: 84 11:58:57 -3052.863351 0.0034 MDMin: 85 11:58:58 -3052.863361 0.0023 MDMin: 86 11:58:58 -3052.863370 0.0031 MDMin: 87 11:58:59 -3052.863378 0.0035 MDMin: 88 11:59:00 -3052.863385 0.0020 MDMin: 89 11:59:00 -3052.863391 0.0032 MDMin: 90 11:59:01 -3052.863399 0.0032 MDMin: 91 11:59:02 -3052.863407 0.0016 MDMin: 92 11:59:02 -3052.863412 0.0032 MDMin: 93 11:59:03 -3052.863420 0.0033 MDMin: 94 11:59:03 -3052.863427 0.0015 MDMin: 95 11:59:04 -3052.863431 0.0032 MDMin: 96 11:59:04 -3052.863439 0.0033 MDMin: 97 11:59:05 -3052.863444 0.0019 MDMin: 98 11:59:05 -3052.863448 0.0032 MDMin: 99 11:59:06 -3052.863453 0.0029 MDMin: 100 11:59:06 -3052.863458 0.0011 MDMin: 101 11:59:07 -3052.863462 0.0033 MDMin: 102 11:59:07 -3052.863468 0.0033 MDMin: 103 11:59:08 -3052.863472 0.0010 Optimization terminated successfully. Current function value: 3052.856486 Iterations: 16 Function evaluations: 32 Formation Energy: 1.184300692150373 Migration Energy: 0.9792135547290854 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9771463109417482, 1.1855000760571102] [5, 0.978795717636558, 1.1845957049295066] [6, 0.9792135547290854, 1.184300692150373] [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: [0.9771463109417482, 0.978795717636558] Fitting Results: (array([ 0.98052624, -0.21631563]), 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: [0.978795717636558, 0.9792135547290854] Fitting Results: (array([ 0.97978751, -0.12397364]), 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: [0.9771463109417482, 0.978795717636558, 0.9792135547290854] Fitting Results: (array([ 0.98020134, -0.19283325]), array([2.95781214e-08]), 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: [1.1855000760571102, 1.1845957049295066] Fitting Results: (array([1.18364686, 0.11860605]), 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: [1.1845957049295066, 1.184300692150373] Fitting Results: (array([1.18389545, 0.08753126]), 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: [1.1855000760571102, 1.1845957049295066, 1.184300692150373] Fitting Results: (array([1.18375619, 0.1107038 ]), array([3.349565e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9797875067792606, 0.00041383172193276696] Vacancy Formation Energy: [1.1838954548163982, 0.0001392620198650274] 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" 0.9797875067792606 "source-unit" "eV" "source-std-uncert-value" 0.00041383172193276696 } "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" 3.619999974966049 "source-unit" "angstrom" } "host-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-c" { "source-value" 3.619999974966049 "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" 1.1838954548163982 "source-unit" "eV" "source-std-uncert-value" 0.0001392620198650274 } "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" 3.619999974966049 "source-unit" "angstrom" } "host-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-c" { "source-value" 3.619999974966049 "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" -14.160000000170298 "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" 3.619999974966049 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.619999974966049 "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" ] } } ]