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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 fcc [3.6150126680731782] 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 11:54:29 -898.314078 2.2153 MDMin: 1 11:54:30 -898.666466 1.5686 MDMin: 2 11:54:31 -899.082573 0.4029 MDMin: 3 11:54:32 -899.192414 0.2877 MDMin: 4 11:54:33 -899.211296 0.1956 MDMin: 5 11:54:33 -899.226395 0.1347 MDMin: 6 11:54:34 -899.232700 0.1485 MDMin: 7 11:54:36 -899.237095 0.2185 MDMin: 8 11:54:38 -899.238527 0.1000 MDMin: 9 11:54:39 -899.240144 0.0784 MDMin: 10 11:54:41 -899.241795 0.0855 MDMin: 11 11:54:42 -899.243028 0.0805 MDMin: 12 11:54:43 -899.243840 0.0449 MDMin: 13 11:54:43 -899.244728 0.0392 MDMin: 14 11:54:45 -899.245697 0.0442 MDMin: 15 11:54:45 -899.246444 0.0446 MDMin: 16 11:54:46 -899.246869 0.0255 MDMin: 17 11:54:48 -899.247346 0.0222 MDMin: 18 11:54:50 -899.247905 0.0215 MDMin: 19 11:54:51 -899.248354 0.0252 MDMin: 20 11:54:52 -899.248584 0.0169 MDMin: 21 11:54:54 -899.248850 0.0155 MDMin: 22 11:54:55 -899.249186 0.0160 MDMin: 23 11:54:56 -899.249478 0.0191 MDMin: 24 11:54:58 -899.249621 0.0141 MDMin: 25 11:54:59 -899.249770 0.0131 MDMin: 26 11:55:01 -899.249970 0.0127 MDMin: 27 11:55:03 -899.250170 0.0130 MDMin: 28 11:55:04 -899.250277 0.0119 MDMin: 29 11:55:05 -899.250351 0.0109 MDMin: 30 11:55:06 -899.250468 0.0103 MDMin: 31 11:55:07 -899.250615 0.0096 MDMin: 32 11:55:08 -899.250727 0.0124 MDMin: 33 11:55:09 -899.250763 0.0087 MDMin: 34 11:55:10 -899.250835 0.0083 MDMin: 35 11:55:10 -899.250938 0.0076 MDMin: 36 11:55:12 -899.251058 0.0067 MDMin: 37 11:55:13 -899.251156 0.0116 MDMin: 38 11:55:14 -899.251167 0.0058 MDMin: 39 11:55:16 -899.251207 0.0058 MDMin: 40 11:55:16 -899.251221 0.0052 MDMin: 41 11:55:18 -899.251248 0.0050 MDMin: 42 11:55:20 -899.251288 0.0045 MDMin: 43 11:55:21 -899.251334 0.0041 MDMin: 44 11:55:22 -899.251360 0.0071 MDMin: 45 11:55:24 -899.251365 0.0037 MDMin: 46 11:55:25 -899.251381 0.0038 MDMin: 47 11:55:26 -899.251388 0.0034 MDMin: 48 11:55:27 -899.251403 0.0032 MDMin: 49 11:55:28 -899.251425 0.0029 MDMin: 50 11:55:29 -899.251453 0.0025 MDMin: 51 11:55:30 -899.251476 0.0047 MDMin: 52 11:55:31 -899.251479 0.0022 MDMin: 53 11:55:32 -899.251489 0.0024 MDMin: 54 11:55:33 -899.251492 0.0020 MDMin: 55 11:55:34 -899.251501 0.0019 MDMin: 56 11:55:35 -899.251509 0.0018 MDMin: 57 11:55:36 -899.251516 0.0018 MDMin: 58 11:55:37 -899.251523 0.0017 MDMin: 59 11:55:39 -899.251531 0.0016 MDMin: 60 11:55:39 -899.251538 0.0015 MDMin: 61 11:55:41 -899.251545 0.0014 MDMin: 62 11:55:42 -899.251551 0.0014 MDMin: 63 11:55:43 -899.251557 0.0013 MDMin: 64 11:55:44 -899.251564 0.0012 MDMin: 65 11:55:45 -899.251570 0.0012 MDMin: 66 11:55:47 -899.251576 0.0011 MDMin: 67 11:55:47 -899.251582 0.0011 MDMin: 68 11:55:48 -899.251588 0.0010 Optimization terminated successfully. Current function value: 899.236542 Iterations: 16 Function evaluations: 32 Formation Energy: 2.2646791625992364 Migration Energy: 1.198778637064379 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:55:54 -1762.074168 2.2152 MDMin: 1 11:55:56 -1762.426557 1.5684 MDMin: 2 11:55:58 -1762.842596 0.4032 MDMin: 3 11:55:59 -1762.952323 0.2878 MDMin: 4 11:56:00 -1762.971486 0.1956 MDMin: 5 11:56:01 -1762.986603 0.1336 MDMin: 6 11:56:03 -1762.992858 0.1534 MDMin: 7 11:56:04 -1762.997060 0.2181 MDMin: 8 11:56:06 -1762.998445 0.0945 MDMin: 9 11:56:08 -1763.000144 0.0765 MDMin: 10 11:56:09 -1763.001850 0.0889 MDMin: 11 11:56:11 -1763.003067 0.0800 MDMin: 12 11:56:12 -1763.003897 0.0421 MDMin: 13 11:56:14 -1763.004874 0.0389 MDMin: 14 11:56:15 -1763.005967 0.0426 MDMin: 15 11:56:17 -1763.006817 0.0443 MDMin: 16 11:56:19 -1763.007315 0.0261 MDMin: 17 11:56:20 -1763.007911 0.0229 MDMin: 18 11:56:21 -1763.008643 0.0251 MDMin: 19 11:56:23 -1763.009281 0.0289 MDMin: 20 11:56:24 -1763.009622 0.0189 MDMin: 21 11:56:26 -1763.009975 0.0158 MDMin: 22 11:56:27 -1763.010440 0.0166 MDMin: 23 11:56:28 -1763.010914 0.0222 MDMin: 24 11:56:30 -1763.011201 0.0202 MDMin: 25 11:56:31 -1763.011395 0.0134 MDMin: 26 11:56:33 -1763.011685 0.0128 MDMin: 27 11:56:34 -1763.012050 0.0143 MDMin: 28 11:56:35 -1763.012348 0.0219 MDMin: 29 11:56:36 -1763.012468 0.0112 MDMin: 30 11:56:37 -1763.012645 0.0108 MDMin: 31 11:56:39 -1763.012892 0.0102 MDMin: 32 11:56:40 -1763.013138 0.0158 MDMin: 33 11:56:41 -1763.013248 0.0112 MDMin: 34 11:56:42 -1763.013323 0.0091 MDMin: 35 11:56:43 -1763.013457 0.0087 MDMin: 36 11:56:44 -1763.013643 0.0081 MDMin: 37 11:56:45 -1763.013836 0.0145 MDMin: 38 11:56:47 -1763.013911 0.0107 MDMin: 39 11:56:48 -1763.013939 0.0071 MDMin: 40 11:56:49 -1763.014017 0.0068 MDMin: 41 11:56:49 -1763.014116 0.0065 MDMin: 42 11:56:50 -1763.014200 0.0106 MDMin: 43 11:56:52 -1763.014238 0.0060 MDMin: 44 11:56:53 -1763.014287 0.0058 MDMin: 45 11:56:55 -1763.014354 0.0055 MDMin: 46 11:56:56 -1763.014423 0.0083 MDMin: 47 11:56:57 -1763.014460 0.0059 MDMin: 48 11:56:58 -1763.014485 0.0049 MDMin: 49 11:56:59 -1763.014526 0.0047 MDMin: 50 11:57:00 -1763.014583 0.0044 MDMin: 51 11:57:01 -1763.014635 0.0082 MDMin: 52 11:57:02 -1763.014654 0.0040 MDMin: 53 11:57:03 -1763.014675 0.0039 MDMin: 54 11:57:04 -1763.014706 0.0037 MDMin: 55 11:57:05 -1763.014745 0.0044 MDMin: 56 11:57:06 -1763.014773 0.0068 MDMin: 57 11:57:07 -1763.014783 0.0033 MDMin: 58 11:57:08 -1763.014805 0.0031 MDMin: 59 11:57:09 -1763.014836 0.0029 MDMin: 60 11:57:10 -1763.014876 0.0027 MDMin: 61 11:57:11 -1763.014922 0.0024 MDMin: 62 11:57:13 -1763.014957 0.0096 MDMin: 63 11:57:14 -1763.014961 0.0042 MDMin: 64 11:57:15 -1763.014973 0.0055 MDMin: 65 11:57:17 -1763.014976 0.0025 MDMin: 66 11:57:18 -1763.014986 0.0025 MDMin: 67 11:57:19 -1763.014992 0.0018 MDMin: 68 11:57:20 -1763.015002 0.0018 MDMin: 69 11:57:21 -1763.015016 0.0017 MDMin: 70 11:57:22 -1763.015029 0.0027 MDMin: 71 11:57:23 -1763.015034 0.0015 MDMin: 72 11:57:23 -1763.015040 0.0015 MDMin: 73 11:57:24 -1763.015049 0.0014 MDMin: 74 11:57:25 -1763.015061 0.0015 MDMin: 75 11:57:26 -1763.015070 0.0023 MDMin: 76 11:57:27 -1763.015074 0.0012 MDMin: 77 11:57:28 -1763.015081 0.0012 MDMin: 78 11:57:29 -1763.015091 0.0011 MDMin: 79 11:57:30 -1763.015105 0.0014 MDMin: 80 11:57:31 -1763.015113 0.0025 MDMin: 81 11:57:32 -1763.015115 0.0011 MDMin: 82 11:57:33 -1763.015121 0.0012 MDMin: 83 11:57:34 -1763.015124 0.0009 Optimization terminated successfully. Current function value: 1762.999969 Iterations: 16 Function evaluations: 32 Formation Energy: 2.264552503339928 Migration Energy: 1.1954787684223902 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:57:41 -3050.633832 2.2156 MDMin: 1 11:57:42 -3050.986347 1.5686 MDMin: 2 11:57:44 -3051.402543 0.4031 MDMin: 3 11:57:46 -3051.512282 0.2878 MDMin: 4 11:57:47 -3051.531437 0.1956 MDMin: 5 11:57:48 -3051.546565 0.1336 MDMin: 6 11:57:49 -3051.552854 0.1530 MDMin: 7 11:57:51 -3051.557100 0.2186 MDMin: 8 11:57:52 -3051.558495 0.0952 MDMin: 9 11:57:53 -3051.560185 0.0770 MDMin: 10 11:57:54 -3051.561878 0.0886 MDMin: 11 11:57:56 -3051.563087 0.0798 MDMin: 12 11:57:57 -3051.563910 0.0422 MDMin: 13 11:57:58 -3051.564876 0.0392 MDMin: 14 11:57:59 -3051.565958 0.0431 MDMin: 15 11:58:01 -3051.566804 0.0453 MDMin: 16 11:58:02 -3051.567303 0.0261 MDMin: 17 11:58:03 -3051.567895 0.0229 MDMin: 18 11:58:05 -3051.568623 0.0255 MDMin: 19 11:58:07 -3051.569263 0.0290 MDMin: 20 11:58:08 -3051.569614 0.0190 MDMin: 21 11:58:09 -3051.569973 0.0158 MDMin: 22 11:58:10 -3051.570447 0.0157 MDMin: 23 11:58:11 -3051.570933 0.0213 MDMin: 24 11:58:13 -3051.571236 0.0175 MDMin: 25 11:58:14 -3051.571453 0.0135 MDMin: 26 11:58:15 -3051.571767 0.0129 MDMin: 27 11:58:16 -3051.572160 0.0130 MDMin: 28 11:58:17 -3051.572472 0.0173 MDMin: 29 11:58:17 -3051.572618 0.0114 MDMin: 30 11:58:18 -3051.572831 0.0110 MDMin: 31 11:58:19 -3051.573124 0.0104 MDMin: 32 11:58:20 -3051.573410 0.0134 MDMin: 33 11:58:21 -3051.573545 0.0096 MDMin: 34 11:58:22 -3051.573658 0.0093 MDMin: 35 11:58:23 -3051.573840 0.0090 MDMin: 36 11:58:24 -3051.574072 0.0085 MDMin: 37 11:58:25 -3051.574258 0.0106 MDMin: 38 11:58:27 -3051.574331 0.0079 MDMin: 39 11:58:28 -3051.574451 0.0076 MDMin: 40 11:58:29 -3051.574624 0.0072 MDMin: 41 11:58:31 -3051.574808 0.0078 MDMin: 42 11:58:31 -3051.574893 0.0069 MDMin: 43 11:58:32 -3051.574935 0.0064 MDMin: 44 11:58:33 -3051.575031 0.0062 MDMin: 45 11:58:34 -3051.575171 0.0058 MDMin: 46 11:58:35 -3051.575340 0.0054 MDMin: 47 11:58:36 -3051.575458 0.0113 MDMin: 48 11:58:37 -3051.575478 0.0050 MDMin: 49 11:58:38 -3051.575546 0.0051 MDMin: 50 11:58:39 -3051.575583 0.0047 MDMin: 51 11:58:41 -3051.575633 0.0046 MDMin: 52 11:58:42 -3051.575700 0.0044 MDMin: 53 11:58:43 -3051.575764 0.0045 MDMin: 54 11:58:44 -3051.575799 0.0041 MDMin: 55 11:58:44 -3051.575830 0.0040 MDMin: 56 11:58:45 -3051.575876 0.0038 MDMin: 57 11:58:46 -3051.575931 0.0037 MDMin: 58 11:58:47 -3051.575973 0.0043 MDMin: 59 11:58:48 -3051.575994 0.0035 MDMin: 60 11:58:49 -3051.576026 0.0033 MDMin: 61 11:58:49 -3051.576072 0.0032 MDMin: 62 11:58:50 -3051.576118 0.0041 MDMin: 63 11:58:51 -3051.576139 0.0030 MDMin: 64 11:58:51 -3051.576155 0.0029 MDMin: 65 11:58:52 -3051.576184 0.0028 MDMin: 66 11:58:53 -3051.576222 0.0027 MDMin: 67 11:58:54 -3051.576260 0.0037 MDMin: 68 11:58:55 -3051.576273 0.0025 MDMin: 69 11:58:55 -3051.576288 0.0024 MDMin: 70 11:58:56 -3051.576311 0.0023 MDMin: 71 11:58:57 -3051.576340 0.0022 MDMin: 72 11:58:57 -3051.576363 0.0033 MDMin: 73 11:58:58 -3051.576372 0.0021 MDMin: 74 11:58:58 -3051.576388 0.0020 MDMin: 75 11:58:59 -3051.576413 0.0019 MDMin: 76 11:59:00 -3051.576443 0.0021 MDMin: 77 11:59:00 -3051.576461 0.0035 MDMin: 78 11:59:01 -3051.576465 0.0017 MDMin: 79 11:59:02 -3051.576478 0.0018 MDMin: 80 11:59:02 -3051.576488 0.0016 MDMin: 81 11:59:03 -3051.576498 0.0016 MDMin: 82 11:59:04 -3051.576511 0.0015 MDMin: 83 11:59:05 -3051.576523 0.0016 MDMin: 84 11:59:05 -3051.576532 0.0014 MDMin: 85 11:59:06 -3051.576540 0.0014 MDMin: 86 11:59:07 -3051.576550 0.0014 MDMin: 87 11:59:07 -3051.576562 0.0013 MDMin: 88 11:59:08 -3051.576571 0.0013 MDMin: 89 11:59:09 -3051.576577 0.0013 MDMin: 90 11:59:10 -3051.576585 0.0012 MDMin: 91 11:59:10 -3051.576596 0.0012 MDMin: 92 11:59:11 -3051.576605 0.0013 MDMin: 93 11:59:11 -3051.576611 0.0011 MDMin: 94 11:59:12 -3051.576617 0.0011 MDMin: 95 11:59:13 -3051.576626 0.0010 MDMin: 96 11:59:14 -3051.576635 0.0011 MDMin: 97 11:59:14 -3051.576641 0.0010 MDMin: 98 11:59:15 -3051.576646 0.0010 Optimization terminated successfully. Current function value: 3051.561448 Iterations: 16 Function evaluations: 32 Formation Energy: 2.264491399583221 Migration Energy: 1.194060868042925 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.198778637064379, 2.2646791625992364] [5, 1.1954787684223902, 2.264552503339928] [6, 1.194060868042925, 2.264491399583221] [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: [1.198778637064379, 1.1954787684223902] Fitting Results: (array([1.19201661, 0.43276966]), 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: [1.1954787684223902, 1.194060868042925] Fitting Results: (array([1.1921132 , 0.42069572]), 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: [1.198778637064379, 1.1954787684223902, 1.194060868042925] Fitting Results: (array([1.19205909, 0.42969928]), array([5.05673543e-10]), 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: [2.2646791625992364, 2.264552503339928] Fitting Results: (array([2.26441961, 0.01661105]), 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: [2.264552503339928, 2.264491399583221] Fitting Results: (array([2.26440747, 0.01812969]), 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: [2.2646791625992364, 2.264552503339928, 2.264491399583221] Fitting Results: (array([2.26441427, 0.01699724]), array([7.99980349e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1921132026865169, 5.4109509947997125e-05] Vacancy Formation Energy: [2.2644074658514817, 6.805783727248382e-06] 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" 1.1921132026865169 "source-unit" "eV" "source-std-uncert-value" 5.4109509947997125e-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" 3.6150126680731782 "source-unit" "angstrom" } "host-b" { "source-value" 3.6150126680731782 "source-unit" "angstrom" } "host-c" { "source-value" 3.6150126680731782 "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" 2.2644074658514817 "source-unit" "eV" "source-std-uncert-value" 6.805783727248382e-06 } "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" 3.6150126680731782 "source-unit" "angstrom" } "host-b" { "source-value" 3.6150126680731782 "source-unit" "angstrom" } "host-c" { "source-value" 3.6150126680731782 "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" -14.160000001036652 "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" 3.6150126680731782 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6150126680731782 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6150126680731782 "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" ] } } ]