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_Onat_Durukanoglu_CuNi__MO_592013496703_004 fcc [3.61500170827] 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 09:12:52 -900.160607 1.8104 MDMin: 1 09:12:52 -900.390698 1.3092 MDMin: 2 09:12:52 -900.678828 0.3396 MDMin: 3 09:12:52 -900.769244 0.1154 MDMin: 4 09:12:53 -900.789090 0.1501 MDMin: 5 09:12:53 -900.795768 0.0606 MDMin: 6 09:12:53 -900.800987 0.0569 MDMin: 7 09:12:53 -900.805674 0.0502 MDMin: 8 09:12:53 -900.809016 0.0694 MDMin: 9 09:12:53 -900.810640 0.0481 MDMin: 10 09:12:53 -900.811843 0.0311 MDMin: 11 09:12:53 -900.813181 0.0306 MDMin: 12 09:12:54 -900.814498 0.0424 MDMin: 13 09:12:54 -900.815460 0.0481 MDMin: 14 09:12:54 -900.815984 0.0241 MDMin: 15 09:12:54 -900.816554 0.0179 MDMin: 16 09:12:54 -900.817208 0.0218 MDMin: 17 09:12:54 -900.817846 0.0307 MDMin: 18 09:12:55 -900.818234 0.0259 MDMin: 19 09:12:55 -900.818482 0.0129 MDMin: 20 09:12:55 -900.818820 0.0121 MDMin: 21 09:12:55 -900.819218 0.0172 MDMin: 22 09:12:55 -900.819612 0.0284 MDMin: 23 09:12:55 -900.819817 0.0223 MDMin: 24 09:12:55 -900.819938 0.0096 MDMin: 25 09:12:55 -900.820131 0.0085 MDMin: 26 09:12:56 -900.820373 0.0087 MDMin: 27 09:12:56 -900.820635 0.0133 MDMin: 28 09:12:56 -900.820811 0.0229 MDMin: 29 09:12:56 -900.820850 0.0079 MDMin: 30 09:12:56 -900.820943 0.0072 MDMin: 31 09:12:56 -900.821041 0.0076 MDMin: 32 09:12:56 -900.821136 0.0085 MDMin: 33 09:12:56 -900.821201 0.0077 MDMin: 34 09:12:56 -900.821252 0.0053 MDMin: 35 09:12:57 -900.821309 0.0053 MDMin: 36 09:12:57 -900.821367 0.0053 MDMin: 37 09:12:57 -900.821424 0.0072 MDMin: 38 09:12:57 -900.821460 0.0049 MDMin: 39 09:12:57 -900.821487 0.0041 MDMin: 40 09:12:57 -900.821522 0.0035 MDMin: 41 09:12:57 -900.821558 0.0043 MDMin: 42 09:12:57 -900.821591 0.0051 MDMin: 43 09:12:58 -900.821611 0.0039 MDMin: 44 09:12:58 -900.821627 0.0026 MDMin: 45 09:12:58 -900.821645 0.0028 MDMin: 46 09:12:58 -900.821670 0.0027 MDMin: 47 09:12:58 -900.821689 0.0043 MDMin: 48 09:12:58 -900.821701 0.0027 MDMin: 49 09:12:58 -900.821709 0.0021 MDMin: 50 09:12:58 -900.821720 0.0018 MDMin: 51 09:12:58 -900.821734 0.0019 MDMin: 52 09:12:59 -900.821747 0.0026 MDMin: 53 09:12:59 -900.821756 0.0029 MDMin: 54 09:12:59 -900.821760 0.0014 MDMin: 55 09:12:59 -900.821765 0.0016 MDMin: 56 09:12:59 -900.821774 0.0013 MDMin: 57 09:12:59 -900.821784 0.0014 MDMin: 58 09:12:59 -900.821794 0.0022 MDMin: 59 09:12:59 -900.821801 0.0032 MDMin: 60 09:12:59 -900.821802 0.0018 MDMin: 61 09:13:00 -900.821805 0.0010 Optimization terminated successfully. Current function value: 900.818380 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22693732957 Migration Energy: 0.654710221145 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 09:13:03 -1763.919884 1.8129 MDMin: 1 09:13:03 -1764.150557 1.3103 MDMin: 2 09:13:03 -1764.439007 0.3391 MDMin: 3 09:13:03 -1764.529424 0.1151 MDMin: 4 09:13:03 -1764.549286 0.1502 MDMin: 5 09:13:04 -1764.555928 0.0605 MDMin: 6 09:13:04 -1764.561010 0.0571 MDMin: 7 09:13:04 -1764.565433 0.0502 MDMin: 8 09:13:04 -1764.568428 0.0684 MDMin: 9 09:13:04 -1764.569806 0.0428 MDMin: 10 09:13:05 -1764.570953 0.0297 MDMin: 11 09:13:05 -1764.572211 0.0304 MDMin: 12 09:13:05 -1764.573399 0.0445 MDMin: 13 09:13:05 -1764.574253 0.0467 MDMin: 14 09:13:05 -1764.574751 0.0212 MDMin: 15 09:13:06 -1764.575322 0.0170 MDMin: 16 09:13:06 -1764.575982 0.0199 MDMin: 17 09:13:06 -1764.576634 0.0311 MDMin: 18 09:13:06 -1764.577044 0.0266 MDMin: 19 09:13:06 -1764.577320 0.0141 MDMin: 20 09:13:07 -1764.577694 0.0126 MDMin: 21 09:13:07 -1764.578148 0.0194 MDMin: 22 09:13:07 -1764.578590 0.0311 MDMin: 23 09:13:07 -1764.578856 0.0266 MDMin: 24 09:13:07 -1764.579027 0.0101 MDMin: 25 09:13:08 -1764.579270 0.0086 MDMin: 26 09:13:08 -1764.579584 0.0105 MDMin: 27 09:13:08 -1764.579931 0.0197 MDMin: 28 09:13:08 -1764.580155 0.0278 MDMin: 29 09:13:08 -1764.580239 0.0075 MDMin: 30 09:13:09 -1764.580390 0.0068 MDMin: 31 09:13:09 -1764.580605 0.0069 MDMin: 32 09:13:09 -1764.580849 0.0090 MDMin: 33 09:13:09 -1764.581082 0.0246 MDMin: 34 09:13:09 -1764.581162 0.0129 MDMin: 35 09:13:10 -1764.581202 0.0052 MDMin: 36 09:13:10 -1764.581284 0.0054 MDMin: 37 09:13:10 -1764.581392 0.0047 MDMin: 38 09:13:10 -1764.581526 0.0070 MDMin: 39 09:13:10 -1764.581646 0.0161 MDMin: 40 09:13:11 -1764.581692 0.0083 MDMin: 41 09:13:11 -1764.581721 0.0040 MDMin: 42 09:13:11 -1764.581772 0.0039 MDMin: 43 09:13:11 -1764.581837 0.0036 MDMin: 44 09:13:11 -1764.581921 0.0039 MDMin: 45 09:13:12 -1764.581999 0.0074 MDMin: 46 09:13:12 -1764.582052 0.0121 MDMin: 47 09:13:12 -1764.582075 0.0069 MDMin: 48 09:13:12 -1764.582107 0.0038 MDMin: 49 09:13:12 -1764.582127 0.0030 MDMin: 50 09:13:13 -1764.582151 0.0029 MDMin: 51 09:13:13 -1764.582178 0.0040 MDMin: 52 09:13:13 -1764.582201 0.0054 MDMin: 53 09:13:13 -1764.582214 0.0030 MDMin: 54 09:13:13 -1764.582228 0.0022 MDMin: 55 09:13:14 -1764.582245 0.0025 MDMin: 56 09:13:14 -1764.582264 0.0037 MDMin: 57 09:13:14 -1764.582279 0.0048 MDMin: 58 09:13:14 -1764.582288 0.0022 MDMin: 59 09:13:14 -1764.582298 0.0020 MDMin: 60 09:13:15 -1764.582311 0.0020 MDMin: 61 09:13:15 -1764.582326 0.0033 MDMin: 62 09:13:15 -1764.582337 0.0039 MDMin: 63 09:13:15 -1764.582343 0.0018 MDMin: 64 09:13:15 -1764.582351 0.0016 MDMin: 65 09:13:16 -1764.582361 0.0017 MDMin: 66 09:13:16 -1764.582372 0.0022 MDMin: 67 09:13:16 -1764.582381 0.0032 MDMin: 68 09:13:16 -1764.582385 0.0014 MDMin: 69 09:13:16 -1764.582391 0.0013 MDMin: 70 09:13:17 -1764.582399 0.0013 MDMin: 71 09:13:17 -1764.582408 0.0016 MDMin: 72 09:13:17 -1764.582415 0.0027 MDMin: 73 09:13:17 -1764.582419 0.0012 MDMin: 74 09:13:17 -1764.582423 0.0010 MDMin: 75 09:13:18 -1764.582428 0.0010 MDMin: 76 09:13:18 -1764.582434 0.0015 MDMin: 77 09:13:18 -1764.582439 0.0025 MDMin: 78 09:13:18 -1764.582442 0.0010 MDMin: 79 09:13:19 -1764.582444 0.0008 Optimization terminated successfully. Current function value: 1764.578986 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22607918207 Migration Energy: 0.654989602029 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 09:13:22 -3052.479849 1.8133 MDMin: 1 09:13:23 -3052.710638 1.3104 MDMin: 2 09:13:23 -3052.999093 0.3390 MDMin: 3 09:13:23 -3053.089537 0.1152 MDMin: 4 09:13:24 -3053.109422 0.1505 MDMin: 5 09:13:24 -3053.116037 0.0604 MDMin: 6 09:13:25 -3053.121133 0.0569 MDMin: 7 09:13:25 -3053.125561 0.0501 MDMin: 8 09:13:25 -3053.128544 0.0685 MDMin: 9 09:13:26 -3053.129874 0.0407 MDMin: 10 09:13:26 -3053.130995 0.0288 MDMin: 11 09:13:27 -3053.132217 0.0302 MDMin: 12 09:13:27 -3053.133372 0.0417 MDMin: 13 09:13:27 -3053.134183 0.0446 MDMin: 14 09:13:28 -3053.134631 0.0206 MDMin: 15 09:13:28 -3053.135153 0.0168 MDMin: 16 09:13:28 -3053.135768 0.0198 MDMin: 17 09:13:29 -3053.136372 0.0299 MDMin: 18 09:13:29 -3053.136742 0.0253 MDMin: 19 09:13:30 -3053.136996 0.0131 MDMin: 20 09:13:30 -3053.137338 0.0117 MDMin: 21 09:13:30 -3053.137755 0.0181 MDMin: 22 09:13:31 -3053.138181 0.0294 MDMin: 23 09:13:31 -3053.138431 0.0263 MDMin: 24 09:13:31 -3053.138585 0.0093 MDMin: 25 09:13:32 -3053.138815 0.0080 MDMin: 26 09:13:32 -3053.139115 0.0092 MDMin: 27 09:13:32 -3053.139460 0.0170 MDMin: 28 09:13:33 -3053.139704 0.0287 MDMin: 29 09:13:33 -3053.139791 0.0067 MDMin: 30 09:13:33 -3053.139946 0.0063 MDMin: 31 09:13:34 -3053.140164 0.0061 MDMin: 32 09:13:34 -3053.140421 0.0056 MDMin: 33 09:13:35 -3053.140708 0.0145 MDMin: 34 09:13:35 -3053.140888 0.0361 MDMin: 35 09:13:35 -3053.140919 0.0186 MDMin: 36 09:13:36 -3053.141002 0.0101 MDMin: 37 09:13:36 -3053.141066 0.0044 MDMin: 38 09:13:36 -3053.141157 0.0049 MDMin: 39 09:13:37 -3053.141270 0.0066 MDMin: 40 09:13:37 -3053.141395 0.0123 MDMin: 41 09:13:37 -3053.141470 0.0139 MDMin: 42 09:13:38 -3053.141506 0.0039 MDMin: 43 09:13:38 -3053.141565 0.0037 MDMin: 44 09:13:39 -3053.141652 0.0036 MDMin: 45 09:13:39 -3053.141754 0.0034 MDMin: 46 09:13:39 -3053.141870 0.0080 MDMin: 47 09:13:40 -3053.141946 0.0198 MDMin: 48 09:13:40 -3053.141963 0.0090 MDMin: 49 09:13:41 -3053.142001 0.0069 MDMin: 50 09:13:41 -3053.142029 0.0030 MDMin: 51 09:13:41 -3053.142065 0.0030 MDMin: 52 09:13:42 -3053.142110 0.0039 MDMin: 53 09:13:42 -3053.142158 0.0068 MDMin: 54 09:13:43 -3053.142188 0.0061 MDMin: 55 09:13:43 -3053.142207 0.0026 MDMin: 56 09:13:43 -3053.142233 0.0025 MDMin: 57 09:13:44 -3053.142267 0.0025 MDMin: 58 09:13:44 -3053.142308 0.0047 MDMin: 59 09:13:44 -3053.142335 0.0071 MDMin: 60 09:13:45 -3053.142348 0.0021 MDMin: 61 09:13:45 -3053.142366 0.0021 MDMin: 62 09:13:46 -3053.142394 0.0020 MDMin: 63 09:13:46 -3053.142426 0.0022 MDMin: 64 09:13:46 -3053.142460 0.0055 MDMin: 65 09:13:47 -3053.142477 0.0054 MDMin: 66 09:13:47 -3053.142482 0.0024 MDMin: 67 09:13:47 -3053.142494 0.0018 MDMin: 68 09:13:48 -3053.142509 0.0018 MDMin: 69 09:13:48 -3053.142527 0.0024 MDMin: 70 09:13:48 -3053.142542 0.0031 MDMin: 71 09:13:49 -3053.142552 0.0021 MDMin: 72 09:13:49 -3053.142561 0.0016 MDMin: 73 09:13:49 -3053.142572 0.0016 MDMin: 74 09:13:50 -3053.142586 0.0016 MDMin: 75 09:13:50 -3053.142599 0.0029 MDMin: 76 09:13:51 -3053.142607 0.0029 MDMin: 77 09:13:51 -3053.142613 0.0013 MDMin: 78 09:13:51 -3053.142620 0.0014 MDMin: 79 09:13:52 -3053.142630 0.0019 MDMin: 80 09:13:52 -3053.142640 0.0032 MDMin: 81 09:13:52 -3053.142647 0.0031 MDMin: 82 09:13:53 -3053.142651 0.0012 MDMin: 83 09:13:53 -3053.142657 0.0014 MDMin: 84 09:13:53 -3053.142664 0.0018 MDMin: 85 09:13:54 -3053.142674 0.0018 MDMin: 86 09:13:54 -3053.142680 0.0027 MDMin: 87 09:13:54 -3053.142684 0.0011 MDMin: 88 09:13:55 -3053.142688 0.0014 MDMin: 89 09:13:55 -3053.142694 0.0017 MDMin: 90 09:13:56 -3053.142700 0.0011 MDMin: 91 09:13:56 -3053.142706 0.0019 MDMin: 92 09:13:56 -3053.142710 0.0012 MDMin: 93 09:13:57 -3053.142712 0.0012 MDMin: 94 09:13:57 -3053.142716 0.0014 MDMin: 95 09:13:57 -3053.142721 0.0010 MDMin: 96 09:13:58 -3053.142725 0.0014 MDMin: 97 09:13:58 -3053.142729 0.0018 MDMin: 98 09:13:58 -3053.142731 0.0008 Optimization terminated successfully. Current function value: 3053.139252 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22572668083 Migration Energy: 0.655115635685 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6547102211447964, 1.2269373295735022] [5, 0.6549896020287633, 1.226079182073363] [6, 0.6551156356849788, 1.2257266808278473] [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: [0.6547102211447964, 0.6549896020287633] Fitting Results: (array([ 0.65528272, -0.03664012]), 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: [0.6549896020287633, 0.6551156356849788] Fitting Results: (array([ 0.65528876, -0.0373946 ]), 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: [0.6547102211447964, 0.6549896020287633, 0.6551156356849788] Fitting Results: (array([ 0.65528538, -0.03683198]), array([1.97457564e-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: [1.2269373295735022, 1.226079182073363] Fitting Results: (array([1.22517883, 0.11254393]), 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: [1.226079182073363, 1.2257266808278473] Fitting Results: (array([1.22524248, 0.10458828]), 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: [1.2269373295735022, 1.226079182073363, 1.2257266808278473] Fitting Results: (array([1.22520682, 0.11052083]), array([2.19545115e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6552887588391211, 3.5194774876871403e-05] Vacancy Formation Energy: [1.2252424758202713, 4.3416202420955004e-05] FIRE Uncertainty: 2.47750899689e-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" 0.6552887588391211 "source-unit" "eV" "source-std-uncert-value" 3.5194774876871403e-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" 3.61500170827 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500170827 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500170827 "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" 1.2252424758202713 "source-unit" "eV" "source-std-uncert-value" 4.3416202420955004e-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" 3.61500170827 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500170827 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500170827 "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" -14.160000436628488 "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" 3.61500170827 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61500170827 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61500170827 "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" ] } } ]