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 EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 fcc [3.5162327885627747] 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 16:07:27 -1239.512280 2.1946 MDMin: 1 16:07:28 -1239.850423 1.3821 MDMin: 2 16:07:29 -1240.172540 0.3342 MDMin: 3 16:07:30 -1240.248113 0.3612 MDMin: 4 16:07:31 -1240.280698 0.1443 MDMin: 5 16:07:31 -1240.294464 0.1071 MDMin: 6 16:07:32 -1240.303941 0.0952 MDMin: 7 16:07:33 -1240.308818 0.1394 MDMin: 8 16:07:34 -1240.314442 0.0801 MDMin: 9 16:07:34 -1240.316850 0.0932 MDMin: 10 16:07:36 -1240.319090 0.1312 MDMin: 11 16:07:37 -1240.320605 0.1152 MDMin: 12 16:07:38 -1240.321616 0.0776 MDMin: 13 16:07:39 -1240.322713 0.0789 MDMin: 14 16:07:40 -1240.323823 0.0758 MDMin: 15 16:07:41 -1240.324678 0.0700 MDMin: 16 16:07:43 -1240.325351 0.0479 MDMin: 17 16:07:44 -1240.326093 0.0402 MDMin: 18 16:07:45 -1240.326847 0.0492 MDMin: 19 16:07:46 -1240.327420 0.0426 MDMin: 20 16:07:47 -1240.327871 0.0262 MDMin: 21 16:07:49 -1240.328385 0.0234 MDMin: 22 16:07:49 -1240.328915 0.0344 MDMin: 23 16:07:49 -1240.329306 0.0252 MDMin: 24 16:07:49 -1240.329603 0.0187 MDMin: 25 16:07:51 -1240.329957 0.0169 MDMin: 26 16:07:52 -1240.330333 0.0252 MDMin: 27 16:07:54 -1240.330600 0.0183 MDMin: 28 16:07:55 -1240.330790 0.0128 MDMin: 29 16:07:56 -1240.331033 0.0132 MDMin: 30 16:07:56 -1240.331303 0.0173 MDMin: 31 16:07:57 -1240.331487 0.0141 MDMin: 32 16:07:59 -1240.331603 0.0102 MDMin: 33 16:08:00 -1240.331771 0.0104 MDMin: 34 16:08:01 -1240.331971 0.0115 MDMin: 35 16:08:02 -1240.332104 0.0124 MDMin: 36 16:08:04 -1240.332170 0.0082 MDMin: 37 16:08:05 -1240.332287 0.0081 MDMin: 38 16:08:07 -1240.332444 0.0083 MDMin: 39 16:08:08 -1240.332559 0.0140 MDMin: 40 16:08:10 -1240.332593 0.0066 MDMin: 41 16:08:11 -1240.332674 0.0061 MDMin: 42 16:08:12 -1240.332789 0.0056 MDMin: 43 16:08:13 -1240.332923 0.0045 MDMin: 44 16:08:14 -1240.333026 0.0145 MDMin: 45 16:08:15 -1240.333036 0.0044 MDMin: 46 16:08:16 -1240.333079 0.0072 MDMin: 47 16:08:18 -1240.333090 0.0034 MDMin: 48 16:08:19 -1240.333115 0.0032 MDMin: 49 16:08:21 -1240.333151 0.0030 MDMin: 50 16:08:22 -1240.333185 0.0064 MDMin: 51 16:08:23 -1240.333193 0.0026 MDMin: 52 16:08:24 -1240.333202 0.0024 MDMin: 53 16:08:25 -1240.333218 0.0023 MDMin: 54 16:08:26 -1240.333238 0.0028 MDMin: 55 16:08:27 -1240.333250 0.0040 MDMin: 56 16:08:29 -1240.333253 0.0019 MDMin: 57 16:08:30 -1240.333265 0.0019 MDMin: 58 16:08:31 -1240.333274 0.0025 MDMin: 59 16:08:31 -1240.333279 0.0015 MDMin: 60 16:08:32 -1240.333285 0.0015 MDMin: 61 16:08:33 -1240.333294 0.0015 MDMin: 62 16:08:34 -1240.333302 0.0021 MDMin: 63 16:08:36 -1240.333306 0.0012 MDMin: 64 16:08:37 -1240.333311 0.0013 MDMin: 65 16:08:37 -1240.333318 0.0012 MDMin: 66 16:08:39 -1240.333325 0.0018 MDMin: 67 16:08:40 -1240.333328 0.0010 MDMin: 68 16:08:41 -1240.333332 0.0011 MDMin: 69 16:08:42 -1240.333337 0.0009 Optimization terminated successfully. Current function value: 1240.326139 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9186860315403464 Migration Energy: 1.2147512314704727 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:08:50 -2429.332473 2.1945 MDMin: 1 16:08:51 -2429.670604 1.3820 MDMin: 2 16:08:53 -2429.992640 0.3340 MDMin: 3 16:08:54 -2430.068212 0.3611 MDMin: 4 16:08:55 -2430.100746 0.1454 MDMin: 5 16:08:56 -2430.114580 0.1078 MDMin: 6 16:08:57 -2430.123954 0.0946 MDMin: 7 16:08:58 -2430.128618 0.1409 MDMin: 8 16:08:59 -2430.133983 0.0730 MDMin: 9 16:09:00 -2430.136214 0.0908 MDMin: 10 16:09:01 -2430.138240 0.1285 MDMin: 11 16:09:03 -2430.139544 0.1045 MDMin: 12 16:09:04 -2430.140465 0.0727 MDMin: 13 16:09:05 -2430.141483 0.0781 MDMin: 14 16:09:06 -2430.142497 0.0749 MDMin: 15 16:09:07 -2430.143275 0.0644 MDMin: 16 16:09:08 -2430.143918 0.0491 MDMin: 17 16:09:10 -2430.144638 0.0396 MDMin: 18 16:09:11 -2430.145368 0.0536 MDMin: 19 16:09:13 -2430.145927 0.0404 MDMin: 20 16:09:14 -2430.146382 0.0270 MDMin: 21 16:09:15 -2430.146905 0.0241 MDMin: 22 16:09:17 -2430.147447 0.0341 MDMin: 23 16:09:18 -2430.147859 0.0250 MDMin: 24 16:09:19 -2430.148185 0.0187 MDMin: 25 16:09:20 -2430.148570 0.0163 MDMin: 26 16:09:21 -2430.148983 0.0253 MDMin: 27 16:09:22 -2430.149294 0.0168 MDMin: 28 16:09:24 -2430.149527 0.0133 MDMin: 29 16:09:25 -2430.149813 0.0131 MDMin: 30 16:09:25 -2430.150133 0.0177 MDMin: 31 16:09:26 -2430.150372 0.0135 MDMin: 32 16:09:28 -2430.150538 0.0103 MDMin: 33 16:09:29 -2430.150751 0.0107 MDMin: 34 16:09:30 -2430.151003 0.0123 MDMin: 35 16:09:31 -2430.151191 0.0122 MDMin: 36 16:09:33 -2430.151307 0.0088 MDMin: 37 16:09:34 -2430.151467 0.0088 MDMin: 38 16:09:35 -2430.151667 0.0087 MDMin: 39 16:09:37 -2430.151819 0.0122 MDMin: 40 16:09:38 -2430.151900 0.0074 MDMin: 41 16:09:39 -2430.152019 0.0074 MDMin: 42 16:09:40 -2430.152178 0.0073 MDMin: 43 16:09:42 -2430.152303 0.0119 MDMin: 44 16:09:43 -2430.152359 0.0063 MDMin: 45 16:09:44 -2430.152448 0.0062 MDMin: 46 16:09:45 -2430.152571 0.0061 MDMin: 47 16:09:46 -2430.152673 0.0109 MDMin: 48 16:09:47 -2430.152714 0.0053 MDMin: 49 16:09:48 -2430.152776 0.0052 MDMin: 50 16:09:49 -2430.152865 0.0051 MDMin: 51 16:09:51 -2430.152944 0.0088 MDMin: 52 16:09:52 -2430.152977 0.0045 MDMin: 53 16:09:53 -2430.153017 0.0045 MDMin: 54 16:09:55 -2430.153077 0.0042 MDMin: 55 16:09:56 -2430.153137 0.0064 MDMin: 56 16:09:57 -2430.153165 0.0040 MDMin: 57 16:09:59 -2430.153189 0.0038 MDMin: 58 16:10:00 -2430.153230 0.0035 MDMin: 59 16:10:02 -2430.153279 0.0043 MDMin: 60 16:10:03 -2430.153310 0.0048 MDMin: 61 16:10:04 -2430.153323 0.0032 MDMin: 62 16:10:05 -2430.153353 0.0031 MDMin: 63 16:10:06 -2430.153399 0.0029 MDMin: 64 16:10:07 -2430.153453 0.0029 MDMin: 65 16:10:08 -2430.153487 0.0087 MDMin: 66 16:10:09 -2430.153493 0.0027 MDMin: 67 16:10:10 -2430.153515 0.0042 MDMin: 68 16:10:11 -2430.153521 0.0022 MDMin: 69 16:10:13 -2430.153538 0.0021 MDMin: 70 16:10:14 -2430.153563 0.0019 MDMin: 71 16:10:16 -2430.153591 0.0031 MDMin: 72 16:10:18 -2430.153601 0.0031 MDMin: 73 16:10:19 -2430.153604 0.0017 MDMin: 74 16:10:21 -2430.153615 0.0017 MDMin: 75 16:10:22 -2430.153625 0.0020 MDMin: 76 16:10:24 -2430.153631 0.0015 MDMin: 77 16:10:25 -2430.153638 0.0015 MDMin: 78 16:10:27 -2430.153648 0.0014 MDMin: 79 16:10:29 -2430.153656 0.0017 MDMin: 80 16:10:29 -2430.153661 0.0013 MDMin: 81 16:10:30 -2430.153667 0.0013 MDMin: 82 16:10:31 -2430.153674 0.0012 MDMin: 83 16:10:32 -2430.153682 0.0015 MDMin: 84 16:10:33 -2430.153686 0.0012 MDMin: 85 16:10:35 -2430.153690 0.0011 MDMin: 86 16:10:35 -2430.153696 0.0011 MDMin: 87 16:10:36 -2430.153703 0.0012 MDMin: 88 16:10:36 -2430.153708 0.0012 MDMin: 89 16:10:37 -2430.153711 0.0009 Optimization terminated successfully. Current function value: 2430.146468 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9185754722584534 Migration Energy: 1.2146775497740236 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:10:43 -4204.310069 2.1945 MDMin: 1 16:10:45 -4204.648205 1.3820 MDMin: 2 16:10:46 -4204.970239 0.3340 MDMin: 3 16:10:47 -4205.045813 0.3611 MDMin: 4 16:10:49 -4205.078351 0.1455 MDMin: 5 16:10:50 -4205.092174 0.1080 MDMin: 6 16:10:51 -4205.101526 0.0946 MDMin: 7 16:10:52 -4205.106181 0.1405 MDMin: 8 16:10:53 -4205.111545 0.0725 MDMin: 9 16:10:54 -4205.113755 0.0902 MDMin: 10 16:10:54 -4205.115746 0.1272 MDMin: 11 16:10:56 -4205.117012 0.1022 MDMin: 12 16:10:57 -4205.117905 0.0711 MDMin: 13 16:10:58 -4205.118891 0.0769 MDMin: 14 16:10:59 -4205.119863 0.0733 MDMin: 15 16:11:00 -4205.120598 0.0628 MDMin: 16 16:11:02 -4205.121208 0.0481 MDMin: 17 16:11:03 -4205.121894 0.0388 MDMin: 18 16:11:03 -4205.122586 0.0543 MDMin: 19 16:11:04 -4205.123109 0.0383 MDMin: 20 16:11:05 -4205.123537 0.0279 MDMin: 21 16:11:06 -4205.124029 0.0239 MDMin: 22 16:11:07 -4205.124540 0.0329 MDMin: 23 16:11:08 -4205.124924 0.0240 MDMin: 24 16:11:09 -4205.125228 0.0177 MDMin: 25 16:11:10 -4205.125591 0.0155 MDMin: 26 16:11:11 -4205.125984 0.0242 MDMin: 27 16:11:11 -4205.126279 0.0168 MDMin: 28 16:11:12 -4205.126499 0.0126 MDMin: 29 16:11:13 -4205.126773 0.0124 MDMin: 30 16:11:14 -4205.127084 0.0170 MDMin: 31 16:11:15 -4205.127320 0.0129 MDMin: 32 16:11:16 -4205.127482 0.0097 MDMin: 33 16:11:17 -4205.127692 0.0100 MDMin: 34 16:11:18 -4205.127945 0.0118 MDMin: 35 16:11:18 -4205.128140 0.0120 MDMin: 36 16:11:19 -4205.128261 0.0082 MDMin: 37 16:11:20 -4205.128424 0.0083 MDMin: 38 16:11:20 -4205.128631 0.0084 MDMin: 39 16:11:21 -4205.128796 0.0120 MDMin: 40 16:11:22 -4205.128888 0.0070 MDMin: 41 16:11:23 -4205.129014 0.0070 MDMin: 42 16:11:23 -4205.129182 0.0070 MDMin: 43 16:11:24 -4205.129322 0.0113 MDMin: 44 16:11:25 -4205.129396 0.0061 MDMin: 45 16:11:26 -4205.129492 0.0060 MDMin: 46 16:11:26 -4205.129624 0.0060 MDMin: 47 16:11:27 -4205.129742 0.0099 MDMin: 48 16:11:27 -4205.129803 0.0054 MDMin: 49 16:11:27 -4205.129874 0.0052 MDMin: 50 16:11:28 -4205.129974 0.0051 MDMin: 51 16:11:29 -4205.130073 0.0080 MDMin: 52 16:11:29 -4205.130129 0.0049 MDMin: 53 16:11:30 -4205.130179 0.0045 MDMin: 54 16:11:30 -4205.130254 0.0043 MDMin: 55 16:11:31 -4205.130339 0.0062 MDMin: 56 16:11:32 -4205.130394 0.0047 MDMin: 57 16:11:33 -4205.130427 0.0039 MDMin: 58 16:11:33 -4205.130485 0.0037 MDMin: 59 16:11:33 -4205.130563 0.0044 MDMin: 60 16:11:34 -4205.130623 0.0056 MDMin: 61 16:11:34 -4205.130647 0.0034 MDMin: 62 16:11:35 -4205.130692 0.0033 MDMin: 63 16:11:36 -4205.130758 0.0032 MDMin: 64 16:11:36 -4205.130821 0.0053 MDMin: 65 16:11:37 -4205.130843 0.0030 MDMin: 66 16:11:37 -4205.130866 0.0029 MDMin: 67 16:11:38 -4205.130906 0.0028 MDMin: 68 16:11:38 -4205.130955 0.0031 MDMin: 69 16:11:39 -4205.130986 0.0046 MDMin: 70 16:11:39 -4205.130998 0.0025 MDMin: 71 16:11:39 -4205.131029 0.0024 MDMin: 72 16:11:40 -4205.131074 0.0023 MDMin: 73 16:11:40 -4205.131129 0.0026 MDMin: 74 16:11:41 -4205.131159 0.0069 MDMin: 75 16:11:42 -4205.131165 0.0021 MDMin: 76 16:11:42 -4205.131189 0.0029 MDMin: 77 16:11:42 -4205.131200 0.0020 MDMin: 78 16:11:43 -4205.131214 0.0019 MDMin: 79 16:11:43 -4205.131234 0.0019 MDMin: 80 16:11:44 -4205.131254 0.0024 MDMin: 81 16:11:44 -4205.131265 0.0018 MDMin: 82 16:11:44 -4205.131274 0.0017 MDMin: 83 16:11:45 -4205.131289 0.0017 MDMin: 84 16:11:45 -4205.131307 0.0018 MDMin: 85 16:11:45 -4205.131320 0.0021 MDMin: 86 16:11:46 -4205.131326 0.0015 MDMin: 87 16:11:46 -4205.131338 0.0015 MDMin: 88 16:11:46 -4205.131356 0.0014 MDMin: 89 16:11:47 -4205.131373 0.0024 MDMin: 90 16:11:48 -4205.131379 0.0013 MDMin: 91 16:11:48 -4205.131384 0.0013 MDMin: 92 16:11:49 -4205.131395 0.0012 MDMin: 93 16:11:49 -4205.131409 0.0012 MDMin: 94 16:11:49 -4205.131420 0.0021 MDMin: 95 16:11:49 -4205.131424 0.0011 MDMin: 96 16:11:50 -4205.131432 0.0011 MDMin: 97 16:11:50 -4205.131445 0.0010 MDMin: 98 16:11:50 -4205.131462 0.0010 Optimization terminated successfully. Current function value: 4205.124191 Iterations: 16 Function evaluations: 32 Formation Energy: 1.9185635607846052 Migration Energy: 1.2145582383463989 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2147512314704727, 1.9186860315403464] [5, 1.2146775497740236, 1.9185754722584534] [6, 1.2145582383463989, 1.9185635607846052] [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: [1.2147512314704727, 1.2146775497740236] Fitting Results: (array([1.21460024, 0.00966317]), 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: [1.2146775497740236, 1.2145582383463989] Fitting Results: (array([1.21439435, 0.03540009]), 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: [1.2147512314704727, 1.2146775497740236, 1.2145582383463989] Fitting Results: (array([1.21450969, 0.01620802]), array([2.29765755e-09]), 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: [1.9186860315403464, 1.9185754722584534] Fitting Results: (array([1.91845948, 0.01449958]), 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: [1.9185754722584534, 1.9185635607846052] Fitting Results: (array([1.9185472 , 0.00353417]), 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: [1.9186860315403464, 1.9185754722584534, 1.9185635607846052] Fitting Results: (array([1.91849806, 0.0117111 ]), array([4.17081993e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.2143943490227387, 0.00011534031545057388] Vacancy Formation Energy: [1.918547198869979, 4.9141590061196894e-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" 1.2143943490227387 "source-unit" "eV" "source-std-uncert-value" 0.00011534031545057388 } "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" 3.5162327885627747 "source-unit" "angstrom" } "host-b" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "host-c" { "source-value" 3.5162327885627747 "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" 1.918547198869979 "source-unit" "eV" "source-std-uncert-value" 4.9141590061196894e-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" 3.5162327885627747 "source-unit" "angstrom" } "host-b" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "host-c" { "source-value" 3.5162327885627747 "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" -19.505248261892625 "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" 3.5162327885627747 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5162327885627747 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5162327885627747 "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" ] } } ]