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: Ni EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 fcc [3.49193858355] 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 23:00:10 -1128.899907 3.1829 MDMin: 1 23:00:10 -1129.521218 1.6007 MDMin: 2 23:00:10 -1129.812470 0.7125 MDMin: 3 23:00:10 -1129.885338 0.3023 MDMin: 4 23:00:10 -1129.924240 0.3621 MDMin: 5 23:00:11 -1129.944650 0.1025 MDMin: 6 23:00:11 -1129.959024 0.0730 MDMin: 7 23:00:11 -1129.971547 0.1107 MDMin: 8 23:00:11 -1129.976047 0.2378 MDMin: 9 23:00:12 -1129.978518 0.0988 MDMin: 10 23:00:12 -1129.981174 0.1179 MDMin: 11 23:00:12 -1129.982474 0.0358 MDMin: 12 23:00:12 -1129.984543 0.0439 MDMin: 13 23:00:12 -1129.986659 0.0788 MDMin: 14 23:00:12 -1129.987828 0.0846 MDMin: 15 23:00:13 -1129.988359 0.0383 MDMin: 16 23:00:13 -1129.989251 0.0424 MDMin: 17 23:00:13 -1129.990131 0.0725 MDMin: 18 23:00:13 -1129.990566 0.0471 MDMin: 19 23:00:13 -1129.990874 0.0184 MDMin: 20 23:00:14 -1129.991375 0.0237 MDMin: 21 23:00:14 -1129.991938 0.0510 MDMin: 22 23:00:14 -1129.992233 0.0571 MDMin: 23 23:00:14 -1129.992375 0.0138 MDMin: 24 23:00:14 -1129.992666 0.0220 MDMin: 25 23:00:15 -1129.993009 0.0442 MDMin: 26 23:00:15 -1129.993179 0.0467 MDMin: 27 23:00:15 -1129.993249 0.0101 MDMin: 28 23:00:15 -1129.993439 0.0099 MDMin: 29 23:00:16 -1129.993690 0.0264 MDMin: 30 23:00:16 -1129.993849 0.0573 MDMin: 31 23:00:16 -1129.993884 0.0092 MDMin: 32 23:00:16 -1129.993998 0.0199 MDMin: 33 23:00:17 -1129.994085 0.0309 MDMin: 34 23:00:17 -1129.994117 0.0060 MDMin: 35 23:00:17 -1129.994171 0.0065 MDMin: 36 23:00:17 -1129.994243 0.0118 MDMin: 37 23:00:17 -1129.994292 0.0186 MDMin: 38 23:00:18 -1129.994310 0.0046 MDMin: 39 23:00:18 -1129.994349 0.0046 MDMin: 40 23:00:18 -1129.994404 0.0057 MDMin: 41 23:00:18 -1129.994453 0.0161 MDMin: 42 23:00:18 -1129.994464 0.0035 MDMin: 43 23:00:19 -1129.994477 0.0033 MDMin: 44 23:00:19 -1129.994500 0.0034 MDMin: 45 23:00:19 -1129.994526 0.0075 MDMin: 46 23:00:19 -1129.994537 0.0059 MDMin: 47 23:00:20 -1129.994541 0.0024 MDMin: 48 23:00:20 -1129.994554 0.0025 MDMin: 49 23:00:20 -1129.994570 0.0049 MDMin: 50 23:00:20 -1129.994578 0.0049 MDMin: 51 23:00:20 -1129.994582 0.0019 MDMin: 52 23:00:21 -1129.994591 0.0016 MDMin: 53 23:00:21 -1129.994605 0.0030 MDMin: 54 23:00:21 -1129.994614 0.0055 MDMin: 55 23:00:21 -1129.994616 0.0015 MDMin: 56 23:00:22 -1129.994624 0.0024 MDMin: 57 23:00:22 -1129.994630 0.0031 MDMin: 58 23:00:22 -1129.994632 0.0012 MDMin: 59 23:00:22 -1129.994638 0.0012 MDMin: 60 23:00:22 -1129.994645 0.0015 MDMin: 61 23:00:22 -1129.994652 0.0028 MDMin: 62 23:00:23 -1129.994654 0.0011 MDMin: 63 23:00:23 -1129.994658 0.0010 MDMin: 64 23:00:23 -1129.994666 0.0010 Optimization terminated successfully. Current function value: 1129.988725 Iterations: 15 Function evaluations: 30 Formation Energy: 1.89455403842 Migration Energy: 1.17962741445 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:00:26 -2213.084940 3.1840 MDMin: 1 23:00:27 -2213.706600 1.6007 MDMin: 2 23:00:27 -2213.997832 0.7132 MDMin: 3 23:00:27 -2214.070761 0.3025 MDMin: 4 23:00:28 -2214.109599 0.3624 MDMin: 5 23:00:28 -2214.130008 0.1030 MDMin: 6 23:00:28 -2214.144321 0.0726 MDMin: 7 23:00:28 -2214.156428 0.1127 MDMin: 8 23:00:29 -2214.160564 0.2315 MDMin: 9 23:00:29 -2214.162706 0.0954 MDMin: 10 23:00:29 -2214.165189 0.1142 MDMin: 11 23:00:30 -2214.166342 0.0351 MDMin: 12 23:00:30 -2214.168305 0.0430 MDMin: 13 23:00:30 -2214.170347 0.0713 MDMin: 14 23:00:31 -2214.171568 0.0796 MDMin: 15 23:00:31 -2214.172172 0.0411 MDMin: 16 23:00:31 -2214.173098 0.0462 MDMin: 17 23:00:32 -2214.174043 0.0777 MDMin: 18 23:00:32 -2214.174575 0.0519 MDMin: 19 23:00:32 -2214.174963 0.0223 MDMin: 20 23:00:33 -2214.175564 0.0284 MDMin: 21 23:00:33 -2214.176251 0.0583 MDMin: 22 23:00:33 -2214.176666 0.0628 MDMin: 23 23:00:34 -2214.176894 0.0267 MDMin: 24 23:00:34 -2214.177271 0.0383 MDMin: 25 23:00:35 -2214.177703 0.0643 MDMin: 26 23:00:35 -2214.177956 0.0581 MDMin: 27 23:00:35 -2214.178113 0.0140 MDMin: 28 23:00:36 -2214.178400 0.0182 MDMin: 29 23:00:36 -2214.178775 0.0380 MDMin: 30 23:00:37 -2214.179013 0.0521 MDMin: 31 23:00:37 -2214.179105 0.0099 MDMin: 32 23:00:38 -2214.179324 0.0091 MDMin: 33 23:00:38 -2214.179647 0.0093 MDMin: 34 23:00:39 -2214.180003 0.0183 MDMin: 35 23:00:39 -2214.180126 0.0239 MDMin: 36 23:00:40 -2214.180164 0.0082 MDMin: 37 23:00:40 -2214.180300 0.0108 MDMin: 38 23:00:40 -2214.180391 0.0118 MDMin: 39 23:00:41 -2214.180440 0.0065 MDMin: 40 23:00:41 -2214.180523 0.0061 MDMin: 41 23:00:42 -2214.180633 0.0085 MDMin: 42 23:00:42 -2214.180710 0.0119 MDMin: 43 23:00:42 -2214.180739 0.0052 MDMin: 44 23:00:42 -2214.180802 0.0047 MDMin: 45 23:00:43 -2214.180895 0.0056 MDMin: 46 23:00:43 -2214.180984 0.0147 MDMin: 47 23:00:44 -2214.181007 0.0061 MDMin: 48 23:00:44 -2214.181025 0.0039 MDMin: 49 23:00:45 -2214.181065 0.0038 MDMin: 50 23:00:45 -2214.181126 0.0034 MDMin: 51 23:00:45 -2214.181198 0.0054 MDMin: 52 23:00:46 -2214.181248 0.0204 MDMin: 53 23:00:46 -2214.181255 0.0048 MDMin: 54 23:00:46 -2214.181282 0.0120 MDMin: 55 23:00:47 -2214.181288 0.0028 MDMin: 56 23:00:47 -2214.181308 0.0030 MDMin: 57 23:00:47 -2214.181328 0.0069 MDMin: 58 23:00:48 -2214.181336 0.0027 MDMin: 59 23:00:48 -2214.181345 0.0023 MDMin: 60 23:00:49 -2214.181358 0.0021 MDMin: 61 23:00:49 -2214.181374 0.0049 MDMin: 62 23:00:49 -2214.181382 0.0038 MDMin: 63 23:00:50 -2214.181387 0.0019 MDMin: 64 23:00:50 -2214.181397 0.0017 MDMin: 65 23:00:51 -2214.181412 0.0018 MDMin: 66 23:00:51 -2214.181426 0.0045 MDMin: 67 23:00:51 -2214.181430 0.0016 MDMin: 68 23:00:52 -2214.181435 0.0014 MDMin: 69 23:00:52 -2214.181443 0.0014 MDMin: 70 23:00:53 -2214.181453 0.0022 MDMin: 71 23:00:53 -2214.181457 0.0018 MDMin: 72 23:00:53 -2214.181460 0.0012 MDMin: 73 23:00:54 -2214.181466 0.0011 MDMin: 74 23:00:54 -2214.181475 0.0012 MDMin: 75 23:00:54 -2214.181483 0.0026 MDMin: 76 23:00:55 -2214.181485 0.0010 Optimization terminated successfully. Current function value: 2214.175489 Iterations: 15 Function evaluations: 30 Formation Energy: 1.89445821187 Migration Energy: 1.1786417923 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:01:01 -3830.476653 3.1841 MDMin: 1 23:01:01 -3831.098351 1.6007 MDMin: 2 23:01:02 -3831.389559 0.7133 MDMin: 3 23:01:02 -3831.462494 0.3025 MDMin: 4 23:01:03 -3831.501315 0.3625 MDMin: 5 23:01:03 -3831.521710 0.1031 MDMin: 6 23:01:04 -3831.536012 0.0727 MDMin: 7 23:01:05 -3831.548112 0.1129 MDMin: 8 23:01:05 -3831.552197 0.2311 MDMin: 9 23:01:06 -3831.554327 0.0952 MDMin: 10 23:01:07 -3831.556746 0.1143 MDMin: 11 23:01:07 -3831.557835 0.0368 MDMin: 12 23:01:08 -3831.559711 0.0438 MDMin: 13 23:01:08 -3831.561579 0.0651 MDMin: 14 23:01:09 -3831.562691 0.0635 MDMin: 15 23:01:10 -3831.563304 0.0394 MDMin: 16 23:01:10 -3831.564172 0.0438 MDMin: 17 23:01:11 -3831.565057 0.0716 MDMin: 18 23:01:11 -3831.565572 0.0489 MDMin: 19 23:01:12 -3831.565952 0.0235 MDMin: 20 23:01:12 -3831.566519 0.0289 MDMin: 21 23:01:13 -3831.567163 0.0561 MDMin: 22 23:01:13 -3831.567570 0.0623 MDMin: 23 23:01:14 -3831.567809 0.0297 MDMin: 24 23:01:15 -3831.568175 0.0405 MDMin: 25 23:01:15 -3831.568591 0.0621 MDMin: 26 23:01:16 -3831.568855 0.0563 MDMin: 27 23:01:16 -3831.569036 0.0183 MDMin: 28 23:01:17 -3831.569327 0.0235 MDMin: 29 23:01:17 -3831.569690 0.0417 MDMin: 30 23:01:18 -3831.569926 0.0462 MDMin: 31 23:01:19 -3831.570051 0.0109 MDMin: 32 23:01:19 -3831.570284 0.0119 MDMin: 33 23:01:20 -3831.570608 0.0285 MDMin: 34 23:01:21 -3831.570847 0.0488 MDMin: 35 23:01:21 -3831.570932 0.0083 MDMin: 36 23:01:22 -3831.571112 0.0077 MDMin: 37 23:01:22 -3831.571380 0.0126 MDMin: 38 23:01:23 -3831.571637 0.0371 MDMin: 39 23:01:23 -3831.571712 0.0116 MDMin: 40 23:01:24 -3831.571777 0.0064 MDMin: 41 23:01:24 -3831.571914 0.0064 MDMin: 42 23:01:25 -3831.572109 0.0087 MDMin: 43 23:01:25 -3831.572276 0.0247 MDMin: 44 23:01:26 -3831.572319 0.0052 MDMin: 45 23:01:26 -3831.572395 0.0054 MDMin: 46 23:01:27 -3831.572514 0.0053 MDMin: 47 23:01:27 -3831.572629 0.0135 MDMin: 48 23:01:28 -3831.572670 0.0051 MDMin: 49 23:01:28 -3831.572706 0.0045 MDMin: 50 23:01:29 -3831.572777 0.0043 MDMin: 51 23:01:29 -3831.572872 0.0062 MDMin: 52 23:01:30 -3831.572935 0.0103 MDMin: 53 23:01:31 -3831.572955 0.0037 MDMin: 54 23:01:31 -3831.573010 0.0038 MDMin: 55 23:01:32 -3831.573089 0.0037 MDMin: 56 23:01:32 -3831.573161 0.0114 MDMin: 57 23:01:33 -3831.573179 0.0032 MDMin: 58 23:01:33 -3831.573204 0.0033 MDMin: 59 23:01:34 -3831.573247 0.0031 MDMin: 60 23:01:35 -3831.573294 0.0058 MDMin: 61 23:01:35 -3831.573314 0.0040 MDMin: 62 23:01:36 -3831.573326 0.0027 MDMin: 63 23:01:36 -3831.573355 0.0026 MDMin: 64 23:01:37 -3831.573399 0.0025 MDMin: 65 23:01:38 -3831.573454 0.0023 MDMin: 66 23:01:38 -3831.573505 0.0057 MDMin: 67 23:01:39 -3831.573513 0.0021 MDMin: 68 23:01:40 -3831.573521 0.0020 MDMin: 69 23:01:40 -3831.573538 0.0020 MDMin: 70 23:01:41 -3831.573565 0.0019 MDMin: 71 23:01:41 -3831.573595 0.0026 MDMin: 72 23:01:42 -3831.573607 0.0032 MDMin: 73 23:01:43 -3831.573610 0.0017 MDMin: 74 23:01:43 -3831.573624 0.0018 MDMin: 75 23:01:44 -3831.573634 0.0019 MDMin: 76 23:01:44 -3831.573639 0.0015 MDMin: 77 23:01:45 -3831.573648 0.0015 MDMin: 78 23:01:45 -3831.573660 0.0016 MDMin: 79 23:01:46 -3831.573669 0.0019 MDMin: 80 23:01:46 -3831.573673 0.0014 MDMin: 81 23:01:47 -3831.573681 0.0014 MDMin: 82 23:01:47 -3831.573691 0.0014 MDMin: 83 23:01:48 -3831.573700 0.0018 MDMin: 84 23:01:48 -3831.573703 0.0012 MDMin: 85 23:01:49 -3831.573709 0.0012 MDMin: 86 23:01:49 -3831.573718 0.0012 MDMin: 87 23:01:50 -3831.573726 0.0016 MDMin: 88 23:01:51 -3831.573729 0.0011 MDMin: 89 23:01:51 -3831.573734 0.0011 MDMin: 90 23:01:52 -3831.573741 0.0011 MDMin: 91 23:01:53 -3831.573747 0.0013 MDMin: 92 23:01:53 -3831.573750 0.0010 Optimization terminated successfully. Current function value: 3831.567705 Iterations: 15 Function evaluations: 30 Formation Energy: 1.89443124607 Migration Energy: 1.17820879526 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.1796274144514882, 1.8945540384213473] [5, 1.1786417922962755, 1.89445821187428] [6, 1.1782087952565234, 1.8944312460712354] [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: [1.1796274144514882, 1.1786417922962755] Fitting Results: (array([1.1776077 , 0.12926192]), 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: [1.1786417922962755, 1.1782087952565234] Fitting Results: (array([1.17761402, 0.12847165]), 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: [1.1796274144514882, 1.1786417922962755, 1.1782087952565234] Fitting Results: (array([1.17761048, 0.12906096]), array([2.16633814e-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: [1.8945540384213473, 1.89445821187428] Fitting Results: (array([1.89435767, 0.01256742]), 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: [1.89445821187428, 1.8944312460712354] Fitting Results: (array([1.89439421, 0.00800084]), 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: [1.8945540384213473, 1.89445821187428, 1.8944312460712354] Fitting Results: (array([1.89437374, 0.01140615]), array([7.23357535e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1776140191030178, 2.5902750593503926e-05] Vacancy Formation Energy: [1.8943942051329874, 2.735190383590808e-05] FIRE Uncertainty: 1.81467398761e-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" 1.1776140191030178 "source-unit" "eV" "source-std-uncert-value" 2.5902750593503926e-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" 3.49193858355 "source-unit" "angstrom" } "host-b" { "source-value" 3.49193858355 "source-unit" "angstrom" } "host-c" { "source-value" 3.49193858355 "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" [ "Ni" ] } } { "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" 1.8943942051329874 "source-unit" "eV" "source-std-uncert-value" 2.735190383590808e-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" 3.49193858355 "source-unit" "angstrom" } "host-b" { "source-value" 3.49193858355 "source-unit" "angstrom" } "host-c" { "source-value" 3.49193858355 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.773535782674603 "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" 3.49193858355 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.49193858355 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.49193858355 "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" [ "Ni" ] } } ]