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 Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 fcc [3.519999980926514] 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 16:16:05 -1131.165893 1.6437 MDMin: 1 16:16:08 -1131.367552 1.2092 MDMin: 2 16:16:11 -1131.634141 0.3134 MDMin: 3 16:16:14 -1131.720929 0.1708 MDMin: 4 16:16:16 -1131.737469 0.1615 MDMin: 5 16:16:18 -1131.749499 0.0748 MDMin: 6 16:16:20 -1131.756461 0.0551 MDMin: 7 16:16:22 -1131.763123 0.0869 MDMin: 8 16:16:24 -1131.766524 0.1345 MDMin: 9 16:16:25 -1131.767357 0.0558 MDMin: 10 16:16:26 -1131.769118 0.0628 MDMin: 11 16:16:27 -1131.770170 0.0691 MDMin: 12 16:16:28 -1131.771031 0.0618 MDMin: 13 16:16:29 -1131.771817 0.0505 MDMin: 14 16:16:30 -1131.772445 0.0473 MDMin: 15 16:16:30 -1131.772984 0.0400 MDMin: 16 16:16:32 -1131.773486 0.0320 MDMin: 17 16:16:35 -1131.773963 0.0411 MDMin: 18 16:16:38 -1131.774353 0.0303 MDMin: 19 16:16:40 -1131.774694 0.0305 MDMin: 20 16:16:44 -1131.775015 0.0269 MDMin: 21 16:16:48 -1131.775324 0.0290 MDMin: 22 16:16:51 -1131.775576 0.0249 MDMin: 23 16:16:55 -1131.775796 0.0198 MDMin: 24 16:16:58 -1131.776009 0.0203 MDMin: 25 16:17:04 -1131.776213 0.0198 MDMin: 26 16:17:09 -1131.776380 0.0186 MDMin: 27 16:17:15 -1131.776521 0.0153 MDMin: 28 16:17:18 -1131.776662 0.0140 MDMin: 29 16:17:23 -1131.776795 0.0157 MDMin: 30 16:17:29 -1131.776906 0.0134 MDMin: 31 16:17:34 -1131.776993 0.0108 MDMin: 32 16:17:37 -1131.777087 0.0097 MDMin: 33 16:17:43 -1131.777171 0.0103 MDMin: 34 16:17:48 -1131.777243 0.0087 MDMin: 35 16:17:50 -1131.777298 0.0073 MDMin: 36 16:17:51 -1131.777354 0.0069 MDMin: 37 16:17:52 -1131.777412 0.0081 MDMin: 38 16:17:53 -1131.777452 0.0076 MDMin: 39 16:17:54 -1131.777485 0.0059 MDMin: 40 16:17:55 -1131.777521 0.0058 MDMin: 41 16:17:57 -1131.777554 0.0070 MDMin: 42 16:17:58 -1131.777582 0.0062 MDMin: 43 16:17:59 -1131.777604 0.0043 MDMin: 44 16:18:05 -1131.777628 0.0046 MDMin: 45 16:18:11 -1131.777652 0.0046 MDMin: 46 16:18:16 -1131.777670 0.0050 MDMin: 47 16:18:21 -1131.777684 0.0031 MDMin: 48 16:18:27 -1131.777701 0.0035 MDMin: 49 16:18:32 -1131.777719 0.0040 MDMin: 50 16:18:36 -1131.777731 0.0042 MDMin: 51 16:18:38 -1131.777740 0.0025 MDMin: 52 16:18:43 -1131.777752 0.0028 MDMin: 53 16:18:48 -1131.777766 0.0035 MDMin: 54 16:18:53 -1131.777774 0.0040 MDMin: 55 16:18:58 -1131.777780 0.0019 MDMin: 56 16:19:04 -1131.777788 0.0019 MDMin: 57 16:19:08 -1131.777799 0.0030 MDMin: 58 16:19:09 -1131.777807 0.0038 MDMin: 59 16:19:11 -1131.777810 0.0014 MDMin: 60 16:19:15 -1131.777816 0.0013 MDMin: 61 16:19:22 -1131.777826 0.0012 MDMin: 62 16:19:27 -1131.777839 0.0022 MDMin: 63 16:19:30 -1131.777844 0.0049 MDMin: 64 16:19:32 -1131.777846 0.0014 MDMin: 65 16:19:33 -1131.777851 0.0025 MDMin: 66 16:19:34 -1131.777852 0.0008 Optimization terminated successfully. Current function value: 1131.769612 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6347109921694027 Migration Energy: 1.345676722399503 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:19:58 -2216.965230 1.6446 MDMin: 1 16:20:03 -2217.167067 1.2099 MDMin: 2 16:20:08 -2217.433911 0.3137 MDMin: 3 16:20:12 -2217.520704 0.1704 MDMin: 4 16:20:19 -2217.537323 0.1614 MDMin: 5 16:20:24 -2217.549373 0.0744 MDMin: 6 16:20:27 -2217.556245 0.0551 MDMin: 7 16:20:28 -2217.562678 0.0907 MDMin: 8 16:20:29 -2217.565696 0.1278 MDMin: 9 16:20:30 -2217.566400 0.0534 MDMin: 10 16:20:31 -2217.568019 0.0567 MDMin: 11 16:20:34 -2217.568996 0.0527 MDMin: 12 16:20:36 -2217.569906 0.0538 MDMin: 13 16:20:38 -2217.570743 0.0503 MDMin: 14 16:20:41 -2217.571382 0.0382 MDMin: 15 16:20:44 -2217.571937 0.0353 MDMin: 16 16:20:48 -2217.572477 0.0407 MDMin: 17 16:20:51 -2217.572997 0.0335 MDMin: 18 16:20:56 -2217.573431 0.0349 MDMin: 19 16:21:00 -2217.573801 0.0341 MDMin: 20 16:21:03 -2217.574189 0.0252 MDMin: 21 16:21:06 -2217.574550 0.0348 MDMin: 22 16:21:07 -2217.574859 0.0246 MDMin: 23 16:21:09 -2217.575128 0.0262 MDMin: 24 16:21:12 -2217.575394 0.0280 MDMin: 25 16:21:14 -2217.575659 0.0266 MDMin: 26 16:21:18 -2217.575874 0.0308 MDMin: 27 16:21:22 -2217.576064 0.0204 MDMin: 28 16:21:26 -2217.576262 0.0246 MDMin: 29 16:21:30 -2217.576449 0.0222 MDMin: 30 16:21:34 -2217.576613 0.0234 MDMin: 31 16:21:38 -2217.576754 0.0153 MDMin: 32 16:21:40 -2217.576896 0.0173 MDMin: 33 16:21:44 -2217.577043 0.0165 MDMin: 34 16:21:46 -2217.577164 0.0168 MDMin: 35 16:21:47 -2217.577264 0.0117 MDMin: 36 16:21:49 -2217.577374 0.0120 MDMin: 37 16:21:50 -2217.577484 0.0127 MDMin: 38 16:21:51 -2217.577572 0.0119 MDMin: 39 16:21:52 -2217.577648 0.0086 MDMin: 40 16:21:53 -2217.577729 0.0082 MDMin: 41 16:21:53 -2217.577811 0.0095 MDMin: 42 16:21:55 -2217.577877 0.0087 MDMin: 43 16:21:56 -2217.577932 0.0067 MDMin: 44 16:21:57 -2217.577992 0.0064 MDMin: 45 16:21:58 -2217.578056 0.0079 MDMin: 46 16:21:59 -2217.578104 0.0074 MDMin: 47 16:22:00 -2217.578144 0.0053 MDMin: 48 16:22:01 -2217.578189 0.0051 MDMin: 49 16:22:02 -2217.578237 0.0064 MDMin: 50 16:22:03 -2217.578276 0.0063 MDMin: 51 16:22:03 -2217.578303 0.0041 MDMin: 52 16:22:05 -2217.578336 0.0040 MDMin: 53 16:22:06 -2217.578373 0.0051 MDMin: 54 16:22:07 -2217.578402 0.0053 MDMin: 55 16:22:08 -2217.578422 0.0034 MDMin: 56 16:22:09 -2217.578446 0.0032 MDMin: 57 16:22:10 -2217.578475 0.0041 MDMin: 58 16:22:11 -2217.578497 0.0049 MDMin: 59 16:22:12 -2217.578511 0.0029 MDMin: 60 16:22:13 -2217.578529 0.0025 MDMin: 61 16:22:14 -2217.578552 0.0035 MDMin: 62 16:22:15 -2217.578569 0.0046 MDMin: 63 16:22:16 -2217.578579 0.0024 MDMin: 64 16:22:18 -2217.578593 0.0021 MDMin: 65 16:22:19 -2217.578611 0.0030 MDMin: 66 16:22:20 -2217.578625 0.0041 MDMin: 67 16:22:21 -2217.578632 0.0020 MDMin: 68 16:22:22 -2217.578642 0.0018 MDMin: 69 16:22:23 -2217.578656 0.0025 MDMin: 70 16:22:23 -2217.578668 0.0038 MDMin: 71 16:22:24 -2217.578673 0.0017 MDMin: 72 16:22:25 -2217.578681 0.0015 MDMin: 73 16:22:26 -2217.578692 0.0020 MDMin: 74 16:22:27 -2217.578702 0.0034 MDMin: 75 16:22:28 -2217.578706 0.0014 MDMin: 76 16:22:29 -2217.578712 0.0013 MDMin: 77 16:22:31 -2217.578720 0.0016 MDMin: 78 16:22:32 -2217.578728 0.0028 MDMin: 79 16:22:33 -2217.578731 0.0012 MDMin: 80 16:22:34 -2217.578735 0.0010 MDMin: 81 16:22:35 -2217.578742 0.0012 MDMin: 82 16:22:36 -2217.578748 0.0020 MDMin: 83 16:22:36 -2217.578751 0.0011 MDMin: 84 16:22:38 -2217.578754 0.0009 Optimization terminated successfully. Current function value: 2217.570478 Iterations: 15 Function evaluations: 30 Formation Energy: 1.634532865615256 Migration Energy: 1.3449891455898069 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:22:57 -3836.766160 1.6426 MDMin: 1 16:23:00 -3836.967639 1.2084 MDMin: 2 16:23:03 -3837.233999 0.3132 MDMin: 3 16:23:05 -3837.320623 0.1702 MDMin: 4 16:23:08 -3837.337246 0.1611 MDMin: 5 16:23:11 -3837.349286 0.0743 MDMin: 6 16:23:15 -3837.356174 0.0550 MDMin: 7 16:23:18 -3837.362630 0.0915 MDMin: 8 16:23:21 -3837.365616 0.1281 MDMin: 9 16:23:25 -3837.366287 0.0537 MDMin: 10 16:23:29 -3837.367864 0.0589 MDMin: 11 16:23:32 -3837.368776 0.0446 MDMin: 12 16:23:35 -3837.369678 0.0494 MDMin: 13 16:23:37 -3837.370515 0.0563 MDMin: 14 16:23:38 -3837.371113 0.0452 MDMin: 15 16:23:39 -3837.371629 0.0392 MDMin: 16 16:23:40 -3837.372152 0.0457 MDMin: 17 16:23:41 -3837.372645 0.0418 MDMin: 18 16:23:41 -3837.373051 0.0366 MDMin: 19 16:23:42 -3837.373396 0.0361 MDMin: 20 16:23:43 -3837.373760 0.0263 MDMin: 21 16:23:44 -3837.374115 0.0349 MDMin: 22 16:23:45 -3837.374399 0.0299 MDMin: 23 16:23:46 -3837.374658 0.0252 MDMin: 24 16:23:47 -3837.374925 0.0299 MDMin: 25 16:23:48 -3837.375185 0.0283 MDMin: 26 16:23:49 -3837.375407 0.0307 MDMin: 27 16:23:50 -3837.375599 0.0194 MDMin: 28 16:23:51 -3837.375803 0.0242 MDMin: 29 16:23:52 -3837.376013 0.0225 MDMin: 30 16:23:53 -3837.376183 0.0236 MDMin: 31 16:23:54 -3837.376331 0.0156 MDMin: 32 16:23:55 -3837.376495 0.0174 MDMin: 33 16:23:56 -3837.376659 0.0178 MDMin: 34 16:23:57 -3837.376794 0.0174 MDMin: 35 16:23:58 -3837.376911 0.0121 MDMin: 36 16:23:58 -3837.377038 0.0123 MDMin: 37 16:23:59 -3837.377167 0.0138 MDMin: 38 16:24:00 -3837.377278 0.0130 MDMin: 39 16:24:01 -3837.377369 0.0092 MDMin: 40 16:24:02 -3837.377469 0.0088 MDMin: 41 16:24:03 -3837.377573 0.0105 MDMin: 42 16:24:05 -3837.377663 0.0099 MDMin: 43 16:24:06 -3837.377734 0.0072 MDMin: 44 16:24:08 -3837.377813 0.0065 MDMin: 45 16:24:09 -3837.377899 0.0083 MDMin: 46 16:24:11 -3837.377971 0.0078 MDMin: 47 16:24:12 -3837.378025 0.0059 MDMin: 48 16:24:13 -3837.378087 0.0050 MDMin: 49 16:24:14 -3837.378157 0.0068 MDMin: 50 16:24:16 -3837.378217 0.0065 MDMin: 51 16:24:17 -3837.378260 0.0048 MDMin: 52 16:24:19 -3837.378308 0.0041 MDMin: 53 16:24:20 -3837.378365 0.0054 MDMin: 54 16:24:22 -3837.378414 0.0059 MDMin: 55 16:24:23 -3837.378448 0.0040 MDMin: 56 16:24:24 -3837.378486 0.0034 MDMin: 57 16:24:26 -3837.378531 0.0044 MDMin: 58 16:24:27 -3837.378571 0.0051 MDMin: 59 16:24:29 -3837.378599 0.0035 MDMin: 60 16:24:30 -3837.378628 0.0028 MDMin: 61 16:24:31 -3837.378664 0.0034 MDMin: 62 16:24:33 -3837.378698 0.0046 MDMin: 63 16:24:35 -3837.378720 0.0030 MDMin: 64 16:24:36 -3837.378742 0.0027 MDMin: 65 16:24:38 -3837.378771 0.0030 MDMin: 66 16:24:40 -3837.378799 0.0045 MDMin: 67 16:24:41 -3837.378818 0.0031 MDMin: 68 16:24:43 -3837.378835 0.0024 MDMin: 69 16:24:44 -3837.378857 0.0026 MDMin: 70 16:24:46 -3837.378881 0.0039 MDMin: 71 16:24:48 -3837.378897 0.0032 MDMin: 72 16:24:50 -3837.378910 0.0020 MDMin: 73 16:24:53 -3837.378928 0.0021 MDMin: 74 16:24:54 -3837.378948 0.0032 MDMin: 75 16:24:56 -3837.378963 0.0032 MDMin: 76 16:24:59 -3837.378972 0.0018 MDMin: 77 16:25:01 -3837.378986 0.0018 MDMin: 78 16:25:03 -3837.379004 0.0024 MDMin: 79 16:25:05 -3837.379018 0.0033 MDMin: 80 16:25:06 -3837.379025 0.0016 MDMin: 81 16:25:08 -3837.379036 0.0015 MDMin: 82 16:25:08 -3837.379052 0.0019 MDMin: 83 16:25:09 -3837.379065 0.0033 MDMin: 84 16:25:11 -3837.379070 0.0014 MDMin: 85 16:25:12 -3837.379079 0.0013 MDMin: 86 16:25:14 -3837.379091 0.0015 MDMin: 87 16:25:15 -3837.379103 0.0028 MDMin: 88 16:25:17 -3837.379107 0.0012 MDMin: 89 16:25:18 -3837.379113 0.0012 MDMin: 90 16:25:20 -3837.379122 0.0012 MDMin: 91 16:25:22 -3837.379132 0.0021 MDMin: 92 16:25:23 -3837.379136 0.0014 MDMin: 93 16:25:25 -3837.379140 0.0010 MDMin: 94 16:25:26 -3837.379147 0.0010 MDMin: 95 16:25:28 -3837.379155 0.0015 MDMin: 96 16:25:28 -3837.379161 0.0020 MDMin: 97 16:25:29 -3837.379164 0.0009 Optimization terminated successfully. Current function value: 3837.370863 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6344370418960352 Migration Energy: 1.3446997983210167 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.345676722399503, 1.6347109921694027] [5, 1.3449891455898069, 1.634532865615256] [6, 1.3446997983210167, 1.6344370418960352] [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: [1.345676722399503, 1.3449891455898069] Fitting Results: (array([1.34426775, 0.09017401]), 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: [1.3449891455898069, 1.3446997983210167] Fitting Results: (array([1.34430234, 0.08585029]), 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: [1.345676722399503, 1.3449891455898069, 1.3446997983210167] Fitting Results: (array([1.34428297, 0.08907449]), array([6.48465857e-11]), 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: [1.6347109921694027, 1.634532865615256] Fitting Results: (array([1.63434598, 0.02336086]), 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: [1.634532865615256, 1.6344370418960352] Fitting Results: (array([1.63430542, 0.02843121]), 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: [1.6347109921694027, 1.634532865615256, 1.6344370418960352] Fitting Results: (array([1.63432814, 0.02465024]), array([8.917614e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.3443023432814696, 1.937679934993497e-05] Vacancy Formation Energy: [1.6343054159080947, 2.2722850946843565e-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" 1.3443023432814696 "source-unit" "eV" "source-std-uncert-value" 1.937679934993497e-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" 3.519999980926514 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999980926514 "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" 1.6343054159080947 "source-unit" "eV" "source-std-uncert-value" 2.2722850946843565e-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" 3.519999980926514 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999980926514 "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" -17.799999999468916 "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" 3.519999980926514 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999980926514 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999980926514 "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" ] } } ]