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 EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001 fcc [3.587871603667736] 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 11:53:58 -895.360061 1.9862 MDMin: 1 11:53:58 -895.630670 1.3579 MDMin: 2 11:53:58 -895.920974 0.2870 MDMin: 3 11:53:59 -895.995719 0.1786 MDMin: 4 11:53:59 -896.011790 0.1435 MDMin: 5 11:54:00 -896.023611 0.0525 MDMin: 6 11:54:00 -896.029599 0.0466 MDMin: 7 11:54:00 -896.035388 0.0446 MDMin: 8 11:54:01 -896.039694 0.0848 MDMin: 9 11:54:01 -896.041186 0.0576 MDMin: 10 11:54:01 -896.042208 0.0272 MDMin: 11 11:54:02 -896.043582 0.0251 MDMin: 12 11:54:02 -896.045077 0.0488 MDMin: 13 11:54:03 -896.046278 0.0854 MDMin: 14 11:54:03 -896.046751 0.0315 MDMin: 15 11:54:04 -896.047298 0.0206 MDMin: 16 11:54:04 -896.047967 0.0259 MDMin: 17 11:54:04 -896.048636 0.0366 MDMin: 18 11:54:04 -896.049038 0.0321 MDMin: 19 11:54:05 -896.049309 0.0152 MDMin: 20 11:54:05 -896.049672 0.0134 MDMin: 21 11:54:05 -896.050108 0.0231 MDMin: 22 11:54:05 -896.050506 0.0336 MDMin: 23 11:54:06 -896.050689 0.0174 MDMin: 24 11:54:06 -896.050862 0.0110 MDMin: 25 11:54:06 -896.051100 0.0104 MDMin: 26 11:54:06 -896.051367 0.0151 MDMin: 27 11:54:07 -896.051587 0.0216 MDMin: 28 11:54:07 -896.051680 0.0089 MDMin: 29 11:54:07 -896.051798 0.0075 MDMin: 30 11:54:07 -896.051961 0.0081 MDMin: 31 11:54:07 -896.052126 0.0114 MDMin: 32 11:54:07 -896.052236 0.0150 MDMin: 33 11:54:08 -896.052277 0.0062 MDMin: 34 11:54:08 -896.052353 0.0057 MDMin: 35 11:54:08 -896.052455 0.0056 MDMin: 36 11:54:08 -896.052572 0.0061 MDMin: 37 11:54:09 -896.052657 0.0162 MDMin: 38 11:54:09 -896.052676 0.0053 MDMin: 39 11:54:09 -896.052720 0.0049 MDMin: 40 11:54:09 -896.052753 0.0057 MDMin: 41 11:54:09 -896.052784 0.0044 MDMin: 42 11:54:09 -896.052808 0.0040 MDMin: 43 11:54:10 -896.052834 0.0035 MDMin: 44 11:54:10 -896.052858 0.0042 MDMin: 45 11:54:10 -896.052881 0.0038 MDMin: 46 11:54:11 -896.052897 0.0033 MDMin: 47 11:54:11 -896.052913 0.0027 MDMin: 48 11:54:11 -896.052929 0.0030 MDMin: 49 11:54:12 -896.052946 0.0031 MDMin: 50 11:54:12 -896.052957 0.0031 MDMin: 51 11:54:12 -896.052968 0.0022 MDMin: 52 11:54:13 -896.052978 0.0022 MDMin: 53 11:54:13 -896.052989 0.0022 MDMin: 54 11:54:13 -896.053000 0.0027 MDMin: 55 11:54:14 -896.053006 0.0019 MDMin: 56 11:54:14 -896.053014 0.0018 MDMin: 57 11:54:14 -896.053021 0.0017 MDMin: 58 11:54:15 -896.053029 0.0021 MDMin: 59 11:54:15 -896.053036 0.0019 MDMin: 60 11:54:15 -896.053040 0.0016 MDMin: 61 11:54:16 -896.053045 0.0016 MDMin: 62 11:54:16 -896.053051 0.0012 MDMin: 63 11:54:16 -896.053056 0.0015 MDMin: 64 11:54:17 -896.053060 0.0015 MDMin: 65 11:54:17 -896.053063 0.0012 MDMin: 66 11:54:17 -896.053067 0.0010 Optimization terminated successfully. Current function value: 896.049210 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1909482180878967 Migration Energy: 0.7189393010460208 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:54:19 -1754.580363 1.9929 MDMin: 1 11:54:19 -1754.852620 1.3613 MDMin: 2 11:54:20 -1755.144004 0.2872 MDMin: 3 11:54:20 -1755.218774 0.1809 MDMin: 4 11:54:21 -1755.234944 0.1444 MDMin: 5 11:54:21 -1755.246888 0.0525 MDMin: 6 11:54:21 -1755.252841 0.0469 MDMin: 7 11:54:22 -1755.258448 0.0453 MDMin: 8 11:54:22 -1755.262368 0.0866 MDMin: 9 11:54:23 -1755.263551 0.0460 MDMin: 10 11:54:23 -1755.264651 0.0294 MDMin: 11 11:54:23 -1755.265958 0.0296 MDMin: 12 11:54:24 -1755.267240 0.0549 MDMin: 13 11:54:24 -1755.268105 0.0684 MDMin: 14 11:54:25 -1755.268558 0.0267 MDMin: 15 11:54:26 -1755.269145 0.0214 MDMin: 16 11:54:27 -1755.269854 0.0304 MDMin: 17 11:54:27 -1755.270517 0.0386 MDMin: 18 11:54:28 -1755.270890 0.0273 MDMin: 19 11:54:28 -1755.271209 0.0164 MDMin: 20 11:54:29 -1755.271627 0.0164 MDMin: 21 11:54:29 -1755.272108 0.0284 MDMin: 22 11:54:30 -1755.272519 0.0358 MDMin: 23 11:54:31 -1755.272738 0.0178 MDMin: 24 11:54:31 -1755.272978 0.0113 MDMin: 25 11:54:32 -1755.273298 0.0147 MDMin: 26 11:54:32 -1755.273636 0.0223 MDMin: 27 11:54:33 -1755.273890 0.0251 MDMin: 28 11:54:34 -1755.274029 0.0096 MDMin: 29 11:54:35 -1755.274212 0.0078 MDMin: 30 11:54:36 -1755.274462 0.0104 MDMin: 31 11:54:36 -1755.274717 0.0174 MDMin: 32 11:54:37 -1755.274884 0.0199 MDMin: 33 11:54:38 -1755.274963 0.0067 MDMin: 34 11:54:38 -1755.275094 0.0067 MDMin: 35 11:54:39 -1755.275277 0.0060 MDMin: 36 11:54:40 -1755.275497 0.0069 MDMin: 37 11:54:41 -1755.275698 0.0156 MDMin: 38 11:54:42 -1755.275771 0.0078 MDMin: 39 11:54:43 -1755.275810 0.0052 MDMin: 40 11:54:44 -1755.275884 0.0048 MDMin: 41 11:54:45 -1755.275984 0.0048 MDMin: 42 11:54:45 -1755.276109 0.0044 MDMin: 43 11:54:46 -1755.276225 0.0118 MDMin: 44 11:54:47 -1755.276281 0.0098 MDMin: 45 11:54:48 -1755.276294 0.0052 MDMin: 46 11:54:49 -1755.276329 0.0042 MDMin: 47 11:54:49 -1755.276372 0.0035 MDMin: 48 11:54:51 -1755.276422 0.0054 MDMin: 49 11:54:52 -1755.276465 0.0067 MDMin: 50 11:54:53 -1755.276490 0.0039 MDMin: 51 11:54:55 -1755.276515 0.0031 MDMin: 52 11:54:56 -1755.276547 0.0034 MDMin: 53 11:54:58 -1755.276583 0.0036 MDMin: 54 11:54:59 -1755.276613 0.0051 MDMin: 55 11:55:00 -1755.276631 0.0027 MDMin: 56 11:55:01 -1755.276648 0.0028 MDMin: 57 11:55:02 -1755.276672 0.0025 MDMin: 58 11:55:03 -1755.276698 0.0029 MDMin: 59 11:55:05 -1755.276717 0.0030 MDMin: 60 11:55:05 -1755.276729 0.0023 MDMin: 61 11:55:07 -1755.276743 0.0021 MDMin: 62 11:55:08 -1755.276760 0.0022 MDMin: 63 11:55:09 -1755.276779 0.0032 MDMin: 64 11:55:10 -1755.276791 0.0038 MDMin: 65 11:55:12 -1755.276798 0.0019 MDMin: 66 11:55:13 -1755.276807 0.0019 MDMin: 67 11:55:15 -1755.276819 0.0023 MDMin: 68 11:55:16 -1755.276835 0.0034 MDMin: 69 11:55:17 -1755.276845 0.0047 MDMin: 70 11:55:18 -1755.276848 0.0015 MDMin: 71 11:55:19 -1755.276856 0.0015 MDMin: 72 11:55:21 -1755.276865 0.0014 MDMin: 73 11:55:22 -1755.276875 0.0024 MDMin: 74 11:55:23 -1755.276885 0.0045 MDMin: 75 11:55:24 -1755.276888 0.0012 MDMin: 76 11:55:25 -1755.276893 0.0012 MDMin: 77 11:55:26 -1755.276900 0.0013 MDMin: 78 11:55:27 -1755.276907 0.0024 MDMin: 79 11:55:28 -1755.276912 0.0031 MDMin: 80 11:55:30 -1755.276913 0.0012 MDMin: 81 11:55:31 -1755.276917 0.0010 MDMin: 82 11:55:32 -1755.276921 0.0014 MDMin: 83 11:55:33 -1755.276925 0.0021 MDMin: 84 11:55:34 -1755.276927 0.0013 MDMin: 85 11:55:36 -1755.276930 0.0009 Optimization terminated successfully. Current function value: 1755.273041 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1906734679205329 Migration Energy: 0.7189897791026851 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:55:39 -3036.373875 1.9914 MDMin: 1 11:55:40 -3036.645763 1.3604 MDMin: 2 11:55:41 -3036.936744 0.2868 MDMin: 3 11:55:41 -3037.011342 0.1806 MDMin: 4 11:55:43 -3037.027468 0.1440 MDMin: 5 11:55:44 -3037.039376 0.0525 MDMin: 6 11:55:46 -3037.045334 0.0468 MDMin: 7 11:55:47 -3037.050953 0.0452 MDMin: 8 11:55:48 -3037.054871 0.0866 MDMin: 9 11:55:50 -3037.056028 0.0456 MDMin: 10 11:55:51 -3037.057102 0.0292 MDMin: 11 11:55:51 -3037.058366 0.0294 MDMin: 12 11:55:52 -3037.059585 0.0545 MDMin: 13 11:55:53 -3037.060380 0.0652 MDMin: 14 11:55:54 -3037.060801 0.0253 MDMin: 15 11:55:56 -3037.061352 0.0203 MDMin: 16 11:55:57 -3037.062013 0.0294 MDMin: 17 11:55:59 -3037.062626 0.0378 MDMin: 18 11:56:01 -3037.062959 0.0254 MDMin: 19 11:56:02 -3037.063251 0.0156 MDMin: 20 11:56:03 -3037.063639 0.0158 MDMin: 21 11:56:04 -3037.064082 0.0276 MDMin: 22 11:56:05 -3037.064459 0.0343 MDMin: 23 11:56:06 -3037.064659 0.0165 MDMin: 24 11:56:07 -3037.064885 0.0109 MDMin: 25 11:56:08 -3037.065188 0.0142 MDMin: 26 11:56:10 -3037.065509 0.0220 MDMin: 27 11:56:11 -3037.065751 0.0244 MDMin: 28 11:56:12 -3037.065887 0.0089 MDMin: 29 11:56:13 -3037.066066 0.0073 MDMin: 30 11:56:14 -3037.066312 0.0104 MDMin: 31 11:56:15 -3037.066568 0.0172 MDMin: 32 11:56:16 -3037.066743 0.0207 MDMin: 33 11:56:17 -3037.066829 0.0061 MDMin: 34 11:56:18 -3037.066966 0.0063 MDMin: 35 11:56:19 -3037.067159 0.0055 MDMin: 36 11:56:21 -3037.067392 0.0087 MDMin: 37 11:56:22 -3037.067593 0.0198 MDMin: 38 11:56:24 -3037.067660 0.0055 MDMin: 39 11:56:25 -3037.067744 0.0047 MDMin: 40 11:56:26 -3037.067859 0.0051 MDMin: 41 11:56:28 -3037.068004 0.0057 MDMin: 42 11:56:29 -3037.068130 0.0120 MDMin: 43 11:56:30 -3037.068184 0.0039 MDMin: 44 11:56:31 -3037.068239 0.0042 MDMin: 45 11:56:33 -3037.068316 0.0040 MDMin: 46 11:56:33 -3037.068410 0.0069 MDMin: 47 11:56:34 -3037.068491 0.0139 MDMin: 48 11:56:36 -3037.068528 0.0046 MDMin: 49 11:56:37 -3037.068569 0.0038 MDMin: 50 11:56:39 -3037.068628 0.0040 MDMin: 51 11:56:40 -3037.068696 0.0082 MDMin: 52 11:56:41 -3037.068750 0.0103 MDMin: 53 11:56:42 -3037.068778 0.0033 MDMin: 54 11:56:44 -3037.068813 0.0032 MDMin: 55 11:56:45 -3037.068862 0.0033 MDMin: 56 11:56:46 -3037.068919 0.0065 MDMin: 57 11:56:47 -3037.068960 0.0083 MDMin: 58 11:56:47 -3037.068979 0.0028 MDMin: 59 11:56:48 -3037.069009 0.0027 MDMin: 60 11:56:50 -3037.069049 0.0027 MDMin: 61 11:56:51 -3037.069099 0.0040 MDMin: 62 11:56:52 -3037.069139 0.0084 MDMin: 63 11:56:54 -3037.069156 0.0023 MDMin: 64 11:56:55 -3037.069177 0.0023 MDMin: 65 11:56:56 -3037.069207 0.0023 MDMin: 66 11:56:58 -3037.069240 0.0029 MDMin: 67 11:56:59 -3037.069274 0.0062 MDMin: 68 11:57:01 -3037.069286 0.0022 MDMin: 69 11:57:02 -3037.069298 0.0020 MDMin: 70 11:57:03 -3037.069316 0.0020 MDMin: 71 11:57:04 -3037.069337 0.0023 MDMin: 72 11:57:06 -3037.069360 0.0044 MDMin: 73 11:57:06 -3037.069371 0.0033 MDMin: 74 11:57:07 -3037.069378 0.0017 MDMin: 75 11:57:08 -3037.069390 0.0017 MDMin: 76 11:57:09 -3037.069405 0.0022 MDMin: 77 11:57:09 -3037.069424 0.0040 MDMin: 78 11:57:10 -3037.069436 0.0056 MDMin: 79 11:57:11 -3037.069440 0.0015 MDMin: 80 11:57:12 -3037.069449 0.0015 MDMin: 81 11:57:13 -3037.069462 0.0015 MDMin: 82 11:57:14 -3037.069475 0.0033 MDMin: 83 11:57:15 -3037.069486 0.0052 MDMin: 84 11:57:15 -3037.069489 0.0013 MDMin: 85 11:57:16 -3037.069497 0.0013 MDMin: 86 11:57:17 -3037.069506 0.0014 MDMin: 87 11:57:18 -3037.069517 0.0030 MDMin: 88 11:57:19 -3037.069524 0.0041 MDMin: 89 11:57:21 -3037.069526 0.0017 MDMin: 90 11:57:21 -3037.069532 0.0015 MDMin: 91 11:57:22 -3037.069539 0.0012 MDMin: 92 11:57:24 -3037.069547 0.0021 MDMin: 93 11:57:24 -3037.069553 0.0030 MDMin: 94 11:57:25 -3037.069555 0.0010 MDMin: 95 11:57:26 -3037.069559 0.0010 MDMin: 96 11:57:27 -3037.069565 0.0017 MDMin: 97 11:57:28 -3037.069572 0.0028 MDMin: 98 11:57:29 -3037.069579 0.0034 MDMin: 99 11:57:30 -3037.069584 0.0022 MDMin: 100 11:57:31 -3037.069585 0.0009 Optimization terminated successfully. Current function value: 3037.065676 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1905636949909422 Migration Energy: 0.7190582287780671 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7189393010460208, 1.1909482180878967] [5, 0.7189897791026851, 1.1906734679205329] [6, 0.7190582287780671, 1.1905636949909422] [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: [0.7189393010460208, 0.7189897791026851] Fitting Results: (array([ 0.71904274, -0.00662007]), 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: [0.7189897791026851, 0.7190582287780671] Fitting Results: (array([ 0.71915225, -0.02030924]), 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: [0.7189393010460208, 0.7189897791026851, 0.7190582287780671] Fitting Results: (array([ 0.7190909, -0.0101012]), array([6.50019602e-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: [1.1909482180878967, 1.1906734679205329] Fitting Results: (array([1.19038521, 0.03603281]), 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: [1.1906734679205329, 1.1905636949909422] Fitting Results: (array([1.19041291, 0.03256999]), 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: [1.1909482180878967, 1.1906734679205329, 1.1905636949909422] Fitting Results: (array([1.19039739, 0.03515222]), array([4.15940924e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.719152253057438, 6.134818398351172e-05] Vacancy Formation Energy: [1.190412907999746, 1.551866330506968e-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" 0.719152253057438 "source-unit" "eV" "source-std-uncert-value" 6.134818398351172e-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" 3.587871603667736 "source-unit" "angstrom" } "host-b" { "source-value" 3.587871603667736 "source-unit" "angstrom" } "host-c" { "source-value" 3.587871603667736 "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" 1.190412907999746 "source-unit" "eV" "source-std-uncert-value" 1.551866330506968e-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" 3.587871603667736 "source-unit" "angstrom" } "host-b" { "source-value" 3.587871603667736 "source-unit" "angstrom" } "host-c" { "source-value" 3.587871603667736 "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" -14.085632900665 "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" 3.587871603667736 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.587871603667736 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.587871603667736 "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" ] } } ]