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_JeongParkDo_2018_PdCu__MO_353393547686_002 fcc [3.613315671682358] 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 11:54:32 -899.622180 2.2291 MDMin: 1 11:54:32 -899.968069 1.5038 MDMin: 2 11:54:34 -900.335571 0.3897 MDMin: 3 11:54:34 -900.435812 0.2584 MDMin: 4 11:54:34 -900.459105 0.2746 MDMin: 5 11:54:35 -900.468781 0.2579 MDMin: 6 11:54:35 -900.475243 0.1618 MDMin: 7 11:54:35 -900.479679 0.1371 MDMin: 8 11:54:35 -900.482514 0.1081 MDMin: 9 11:54:35 -900.484870 0.0828 MDMin: 10 11:54:35 -900.487128 0.0847 MDMin: 11 11:54:36 -900.489069 0.0927 MDMin: 12 11:54:37 -900.490517 0.0685 MDMin: 13 11:54:38 -900.491764 0.0535 MDMin: 14 11:54:39 -900.493036 0.0547 MDMin: 15 11:54:40 -900.494240 0.0512 MDMin: 16 11:54:41 -900.495168 0.0543 MDMin: 17 11:54:42 -900.495850 0.0351 MDMin: 18 11:54:43 -900.496517 0.0335 MDMin: 19 11:54:43 -900.497206 0.0320 MDMin: 20 11:54:44 -900.497800 0.0379 MDMin: 21 11:54:45 -900.498195 0.0289 MDMin: 22 11:54:46 -900.498512 0.0212 MDMin: 23 11:54:47 -900.498858 0.0200 MDMin: 24 11:54:49 -900.499210 0.0224 MDMin: 25 11:54:51 -900.499480 0.0278 MDMin: 26 11:54:53 -900.499634 0.0149 MDMin: 27 11:54:54 -900.499790 0.0135 MDMin: 28 11:54:55 -900.499969 0.0125 MDMin: 29 11:54:56 -900.500143 0.0185 MDMin: 30 11:54:58 -900.500251 0.0160 MDMin: 31 11:54:59 -900.500308 0.0091 MDMin: 32 11:55:00 -900.500386 0.0071 MDMin: 33 11:55:01 -900.500481 0.0081 MDMin: 34 11:55:02 -900.500574 0.0125 MDMin: 35 11:55:04 -900.500619 0.0151 MDMin: 36 11:55:04 -900.500633 0.0061 MDMin: 37 11:55:05 -900.500664 0.0045 MDMin: 38 11:55:06 -900.500701 0.0054 MDMin: 39 11:55:07 -900.500736 0.0079 MDMin: 40 11:55:08 -900.500755 0.0082 MDMin: 41 11:55:09 -900.500763 0.0036 MDMin: 42 11:55:10 -900.500777 0.0034 MDMin: 43 11:55:12 -900.500795 0.0029 MDMin: 44 11:55:12 -900.500814 0.0027 MDMin: 45 11:55:13 -900.500832 0.0031 MDMin: 46 11:55:15 -900.500841 0.0131 MDMin: 47 11:55:15 -900.500842 0.0077 MDMin: 48 11:55:17 -900.500844 0.0034 MDMin: 49 11:55:18 -900.500844 0.0020 MDMin: 50 11:55:19 -900.500845 0.0015 MDMin: 51 11:55:20 -900.500847 0.0012 MDMin: 52 11:55:22 -900.500849 0.0014 MDMin: 53 11:55:23 -900.500851 0.0025 MDMin: 54 11:55:24 -900.500852 0.0024 MDMin: 55 11:55:25 -900.500852 0.0010 Optimization terminated successfully. Current function value: 900.500491 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1122735649233846 Migration Energy: 1.087235457628708 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:55:27 -1763.378367 2.2354 MDMin: 1 11:55:27 -1763.725966 1.5064 MDMin: 2 11:55:27 -1764.094257 0.3891 MDMin: 3 11:55:27 -1764.194628 0.2584 MDMin: 4 11:55:27 -1764.218134 0.2785 MDMin: 5 11:55:28 -1764.227821 0.2582 MDMin: 6 11:55:29 -1764.234202 0.1624 MDMin: 7 11:55:30 -1764.238475 0.1370 MDMin: 8 11:55:32 -1764.241129 0.1050 MDMin: 9 11:55:33 -1764.243349 0.0809 MDMin: 10 11:55:35 -1764.245490 0.0828 MDMin: 11 11:55:36 -1764.247312 0.0909 MDMin: 12 11:55:39 -1764.248654 0.0661 MDMin: 13 11:55:40 -1764.249836 0.0510 MDMin: 14 11:55:41 -1764.251075 0.0530 MDMin: 15 11:55:42 -1764.252273 0.0513 MDMin: 16 11:55:43 -1764.253214 0.0538 MDMin: 17 11:55:44 -1764.253923 0.0344 MDMin: 18 11:55:45 -1764.254643 0.0330 MDMin: 19 11:55:47 -1764.255415 0.0328 MDMin: 20 11:55:48 -1764.256119 0.0391 MDMin: 21 11:55:50 -1764.256621 0.0327 MDMin: 22 11:55:51 -1764.257029 0.0224 MDMin: 23 11:55:53 -1764.257481 0.0210 MDMin: 24 11:55:54 -1764.257967 0.0237 MDMin: 25 11:55:55 -1764.258387 0.0319 MDMin: 26 11:55:56 -1764.258660 0.0192 MDMin: 27 11:55:57 -1764.258904 0.0154 MDMin: 28 11:55:59 -1764.259191 0.0141 MDMin: 29 11:56:01 -1764.259498 0.0201 MDMin: 30 11:56:02 -1764.259748 0.0221 MDMin: 31 11:56:03 -1764.259897 0.0133 MDMin: 32 11:56:06 -1764.260048 0.0096 MDMin: 33 11:56:07 -1764.260232 0.0109 MDMin: 34 11:56:09 -1764.260426 0.0145 MDMin: 35 11:56:10 -1764.260572 0.0201 MDMin: 36 11:56:11 -1764.260653 0.0074 MDMin: 37 11:56:13 -1764.260748 0.0080 MDMin: 38 11:56:14 -1764.260868 0.0071 MDMin: 39 11:56:15 -1764.260993 0.0138 MDMin: 40 11:56:17 -1764.261079 0.0151 MDMin: 41 11:56:18 -1764.261119 0.0061 MDMin: 42 11:56:19 -1764.261178 0.0051 MDMin: 43 11:56:20 -1764.261257 0.0056 MDMin: 44 11:56:21 -1764.261345 0.0078 MDMin: 45 11:56:23 -1764.261412 0.0180 MDMin: 46 11:56:24 -1764.261430 0.0044 MDMin: 47 11:56:25 -1764.261464 0.0037 MDMin: 48 11:56:26 -1764.261508 0.0041 MDMin: 49 11:56:27 -1764.261558 0.0058 MDMin: 50 11:56:28 -1764.261594 0.0139 MDMin: 51 11:56:29 -1764.261603 0.0034 MDMin: 52 11:56:30 -1764.261621 0.0026 MDMin: 53 11:56:31 -1764.261644 0.0036 MDMin: 54 11:56:32 -1764.261665 0.0062 MDMin: 55 11:56:33 -1764.261677 0.0057 MDMin: 56 11:56:34 -1764.261684 0.0023 MDMin: 57 11:56:35 -1764.261694 0.0024 MDMin: 58 11:56:37 -1764.261708 0.0020 MDMin: 59 11:56:38 -1764.261723 0.0032 MDMin: 60 11:56:40 -1764.261736 0.0073 MDMin: 61 11:56:41 -1764.261739 0.0017 MDMin: 62 11:56:42 -1764.261744 0.0017 MDMin: 63 11:56:43 -1764.261751 0.0015 MDMin: 64 11:56:44 -1764.261760 0.0015 MDMin: 65 11:56:45 -1764.261768 0.0031 MDMin: 66 11:56:46 -1764.261773 0.0071 MDMin: 67 11:56:47 -1764.261773 0.0041 MDMin: 68 11:56:49 -1764.261775 0.0017 MDMin: 69 11:56:50 -1764.261776 0.0011 MDMin: 70 11:56:51 -1764.261778 0.0010 Optimization terminated successfully. Current function value: 1764.261354 Iterations: 14 Function evaluations: 28 Formation Energy: 1.1117794086458161 Migration Energy: 1.0868664802480907 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:56:55 -3051.936830 2.2382 MDMin: 1 11:56:57 -3052.285212 1.5076 MDMin: 2 11:56:58 -3052.653937 0.3890 MDMin: 3 11:57:00 -3052.754310 0.2584 MDMin: 4 11:57:02 -3052.777846 0.2794 MDMin: 5 11:57:03 -3052.787553 0.2583 MDMin: 6 11:57:04 -3052.793953 0.1624 MDMin: 7 11:57:06 -3052.798242 0.1376 MDMin: 8 11:57:07 -3052.800894 0.1052 MDMin: 9 11:57:08 -3052.803103 0.0810 MDMin: 10 11:57:10 -3052.805224 0.0826 MDMin: 11 11:57:12 -3052.807015 0.0906 MDMin: 12 11:57:14 -3052.808316 0.0656 MDMin: 13 11:57:15 -3052.809455 0.0504 MDMin: 14 11:57:16 -3052.810643 0.0523 MDMin: 15 11:57:17 -3052.811781 0.0506 MDMin: 16 11:57:18 -3052.812659 0.0524 MDMin: 17 11:57:20 -3052.813317 0.0334 MDMin: 18 11:57:21 -3052.813990 0.0319 MDMin: 19 11:57:23 -3052.814715 0.0320 MDMin: 20 11:57:24 -3052.815374 0.0380 MDMin: 21 11:57:25 -3052.815839 0.0313 MDMin: 22 11:57:26 -3052.816223 0.0214 MDMin: 23 11:57:27 -3052.816656 0.0201 MDMin: 24 11:57:28 -3052.817128 0.0229 MDMin: 25 11:57:30 -3052.817541 0.0316 MDMin: 26 11:57:32 -3052.817815 0.0188 MDMin: 27 11:57:33 -3052.818063 0.0148 MDMin: 28 11:57:35 -3052.818358 0.0137 MDMin: 29 11:57:36 -3052.818681 0.0201 MDMin: 30 11:57:37 -3052.818956 0.0227 MDMin: 31 11:57:38 -3052.819128 0.0151 MDMin: 32 11:57:39 -3052.819297 0.0096 MDMin: 33 11:57:41 -3052.819503 0.0110 MDMin: 34 11:57:43 -3052.819730 0.0147 MDMin: 35 11:57:45 -3052.819919 0.0218 MDMin: 36 11:57:46 -3052.820032 0.0097 MDMin: 37 11:57:47 -3052.820149 0.0082 MDMin: 38 11:57:48 -3052.820296 0.0075 MDMin: 39 11:57:50 -3052.820457 0.0138 MDMin: 40 11:57:51 -3052.820589 0.0168 MDMin: 41 11:57:52 -3052.820664 0.0083 MDMin: 42 11:57:53 -3052.820746 0.0051 MDMin: 43 11:57:54 -3052.820851 0.0069 MDMin: 44 11:57:55 -3052.820967 0.0105 MDMin: 45 11:57:56 -3052.821060 0.0160 MDMin: 46 11:57:58 -3052.821110 0.0054 MDMin: 47 11:57:58 -3052.821168 0.0051 MDMin: 48 11:57:59 -3052.821242 0.0048 MDMin: 49 11:58:00 -3052.821326 0.0095 MDMin: 50 11:58:01 -3052.821393 0.0130 MDMin: 51 11:58:02 -3052.821426 0.0045 MDMin: 52 11:58:04 -3052.821466 0.0033 MDMin: 53 11:58:04 -3052.821519 0.0042 MDMin: 54 11:58:06 -3052.821580 0.0072 MDMin: 55 11:58:07 -3052.821628 0.0123 MDMin: 56 11:58:08 -3052.821650 0.0030 MDMin: 57 11:58:09 -3052.821678 0.0034 MDMin: 58 11:58:10 -3052.821715 0.0028 MDMin: 59 11:58:11 -3052.821758 0.0061 MDMin: 60 11:58:12 -3052.821793 0.0100 MDMin: 61 11:58:13 -3052.821808 0.0030 MDMin: 62 11:58:14 -3052.821827 0.0023 MDMin: 63 11:58:15 -3052.821851 0.0028 MDMin: 64 11:58:16 -3052.821881 0.0044 MDMin: 65 11:58:18 -3052.821906 0.0086 MDMin: 66 11:58:18 -3052.821917 0.0029 MDMin: 67 11:58:19 -3052.821929 0.0023 MDMin: 68 11:58:20 -3052.821945 0.0018 MDMin: 69 11:58:20 -3052.821964 0.0035 MDMin: 70 11:58:21 -3052.821982 0.0063 MDMin: 71 11:58:22 -3052.821991 0.0041 MDMin: 72 11:58:23 -3052.821998 0.0016 MDMin: 73 11:58:24 -3052.822008 0.0018 MDMin: 74 11:58:25 -3052.822021 0.0018 MDMin: 75 11:58:26 -3052.822035 0.0043 MDMin: 76 11:58:27 -3052.822044 0.0060 MDMin: 77 11:58:27 -3052.822047 0.0014 MDMin: 78 11:58:28 -3052.822054 0.0014 MDMin: 79 11:58:29 -3052.822063 0.0013 MDMin: 80 11:58:30 -3052.822073 0.0014 MDMin: 81 11:58:31 -3052.822084 0.0042 MDMin: 82 11:58:32 -3052.822090 0.0072 MDMin: 83 11:58:33 -3052.822091 0.0042 MDMin: 84 11:58:34 -3052.822094 0.0016 MDMin: 85 11:58:34 -3052.822097 0.0012 MDMin: 86 11:58:35 -3052.822101 0.0014 MDMin: 87 11:58:36 -3052.822106 0.0029 MDMin: 88 11:58:37 -3052.822110 0.0047 MDMin: 89 11:58:38 -3052.822112 0.0025 MDMin: 90 11:58:38 -3052.822114 0.0015 MDMin: 91 11:58:39 -3052.822117 0.0022 MDMin: 92 11:58:40 -3052.822120 0.0042 MDMin: 93 11:58:41 -3052.822122 0.0068 MDMin: 94 11:58:42 -3052.822123 0.0026 MDMin: 95 11:58:43 -3052.822125 0.0020 MDMin: 96 11:58:43 -3052.822127 0.0030 MDMin: 97 11:58:44 -3052.822129 0.0056 MDMin: 98 11:58:44 -3052.822131 0.0066 MDMin: 99 11:58:45 -3052.822132 0.0016 MDMin: 100 11:58:46 -3052.822133 0.0014 MDMin: 101 11:58:46 -3052.822135 0.0024 MDMin: 102 11:58:47 -3052.822137 0.0054 MDMin: 103 11:58:47 -3052.822138 0.0073 MDMin: 104 11:58:48 -3052.822138 0.0009 Optimization terminated successfully. Current function value: 3052.821712 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1115876006228973 Migration Energy: 1.0867006802523065 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.087235457628708, 1.1122735649233846] [5, 1.0868664802480907, 1.1117794086458161] [6, 1.0867006802523065, 1.1115876006228973] [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: [1.087235457628708, 1.0868664802480907] Fitting Results: (array([1.08647936, 0.04839048]), 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: [1.0868664802480907, 1.0867006802523065] Fitting Results: (array([1.08647293, 0.04919341]), 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: [1.087235457628708, 1.0868664802480907, 1.0867006802523065] Fitting Results: (array([1.08647653, 0.04859466]), array([2.23628234e-12]), 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: [1.1122735649233846, 1.1117794086458161] Fitting Results: (array([1.11126095, 0.06480738]), 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: [1.1117794086458161, 1.1115876006228973] Fitting Results: (array([1.11132413, 0.05691007]), 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: [1.1122735649233846, 1.1117794086458161, 1.1115876006228973] Fitting Results: (array([1.11128874, 0.06279911]), array([2.16336739e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.0864729330053504, 3.598336730359364e-06] Vacancy Formation Energy: [1.1113241280639432, 3.5391879311674757e-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" 1.0864729330053504 "source-unit" "eV" "source-std-uncert-value" 3.598336730359364e-06 } "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" 3.613315671682358 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315671682358 "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" 1.1113241280639432 "source-unit" "eV" "source-std-uncert-value" 3.5391879311674757e-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" 3.613315671682358 "source-unit" "angstrom" } "host-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "host-c" { "source-value" 3.613315671682358 "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" -14.160000000301686 "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" 3.613315671682358 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613315671682358 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613315671682358 "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" ] } } ]