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: Pt EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 fcc [3.92180147767067] 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 12:15:38 -1488.670654 3.4040 MDMin: 1 12:15:39 -1489.353166 1.6302 MDMin: 2 12:15:39 -1489.624688 0.6666 MDMin: 3 12:15:40 -1489.687781 0.3323 MDMin: 4 12:15:40 -1489.732852 0.2632 MDMin: 5 12:15:40 -1489.751354 0.0960 MDMin: 6 12:15:40 -1489.763637 0.1287 MDMin: 7 12:15:40 -1489.769391 0.1686 MDMin: 8 12:15:41 -1489.775456 0.1142 MDMin: 9 12:15:41 -1489.778681 0.0393 MDMin: 10 12:15:41 -1489.781279 0.0410 MDMin: 11 12:15:41 -1489.784127 0.0535 MDMin: 12 12:15:42 -1489.786158 0.1302 MDMin: 13 12:15:42 -1489.786787 0.0411 MDMin: 14 12:15:42 -1489.787760 0.0435 MDMin: 15 12:15:42 -1489.788811 0.0724 MDMin: 16 12:15:42 -1489.789598 0.0883 MDMin: 17 12:15:42 -1489.790003 0.0439 MDMin: 18 12:15:43 -1489.790459 0.0349 MDMin: 19 12:15:43 -1489.790993 0.0404 MDMin: 20 12:15:43 -1489.791472 0.0528 MDMin: 21 12:15:43 -1489.791758 0.0343 MDMin: 22 12:15:43 -1489.792003 0.0185 MDMin: 23 12:15:43 -1489.792302 0.0218 MDMin: 24 12:15:43 -1489.792613 0.0361 MDMin: 25 12:15:44 -1489.792821 0.0405 MDMin: 26 12:15:44 -1489.792942 0.0136 MDMin: 27 12:15:44 -1489.793107 0.0142 MDMin: 28 12:15:45 -1489.793311 0.0220 MDMin: 29 12:15:45 -1489.793487 0.0389 MDMin: 30 12:15:45 -1489.793561 0.0145 MDMin: 31 12:15:46 -1489.793641 0.0086 MDMin: 32 12:15:46 -1489.793749 0.0117 MDMin: 33 12:15:46 -1489.793866 0.0224 MDMin: 34 12:15:47 -1489.793939 0.0263 MDMin: 35 12:15:47 -1489.793969 0.0048 MDMin: 36 12:15:47 -1489.794026 0.0045 MDMin: 37 12:15:48 -1489.794103 0.0041 MDMin: 38 12:15:48 -1489.794192 0.0036 MDMin: 39 12:15:48 -1489.794281 0.0128 MDMin: 40 12:15:48 -1489.794321 0.0315 MDMin: 41 12:15:48 -1489.794326 0.0176 MDMin: 42 12:15:48 -1489.794341 0.0118 MDMin: 43 12:15:49 -1489.794345 0.0065 MDMin: 44 12:15:49 -1489.794358 0.0033 MDMin: 45 12:15:49 -1489.794372 0.0031 MDMin: 46 12:15:49 -1489.794388 0.0034 MDMin: 47 12:15:50 -1489.794402 0.0052 MDMin: 48 12:15:50 -1489.794410 0.0038 MDMin: 49 12:15:50 -1489.794417 0.0030 MDMin: 50 12:15:50 -1489.794426 0.0042 MDMin: 51 12:15:51 -1489.794435 0.0060 MDMin: 52 12:15:51 -1489.794441 0.0046 MDMin: 53 12:15:51 -1489.794446 0.0019 MDMin: 54 12:15:52 -1489.794452 0.0020 MDMin: 55 12:15:52 -1489.794460 0.0033 MDMin: 56 12:15:52 -1489.794466 0.0048 MDMin: 57 12:15:52 -1489.794470 0.0015 MDMin: 58 12:15:53 -1489.794474 0.0011 MDMin: 59 12:15:53 -1489.794480 0.0018 MDMin: 60 12:15:53 -1489.794486 0.0035 MDMin: 61 12:15:54 -1489.794490 0.0027 MDMin: 62 12:15:54 -1489.794492 0.0006 Optimization terminated successfully. Current function value: 1489.789713 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0200853505637042 Migration Energy: 0.9783309703175291 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:15:56 -2916.098612 3.4207 MDMin: 1 12:15:57 -2916.787030 1.6330 MDMin: 2 12:15:57 -2917.058658 0.6738 MDMin: 3 12:15:57 -2917.122682 0.3355 MDMin: 4 12:15:58 -2917.168179 0.2663 MDMin: 5 12:15:58 -2917.187014 0.0962 MDMin: 6 12:15:59 -2917.199650 0.1269 MDMin: 7 12:16:00 -2917.205482 0.1692 MDMin: 8 12:16:00 -2917.211364 0.1171 MDMin: 9 12:16:00 -2917.214426 0.0345 MDMin: 10 12:16:01 -2917.216818 0.0366 MDMin: 11 12:16:01 -2917.219509 0.0489 MDMin: 12 12:16:02 -2917.221571 0.1314 MDMin: 13 12:16:02 -2917.222170 0.0413 MDMin: 14 12:16:03 -2917.223003 0.0417 MDMin: 15 12:16:03 -2917.223952 0.0657 MDMin: 16 12:16:04 -2917.224764 0.0891 MDMin: 17 12:16:04 -2917.225235 0.0581 MDMin: 18 12:16:05 -2917.225661 0.0379 MDMin: 19 12:16:05 -2917.226178 0.0382 MDMin: 20 12:16:06 -2917.226717 0.0516 MDMin: 21 12:16:06 -2917.227122 0.0471 MDMin: 22 12:16:07 -2917.227398 0.0236 MDMin: 23 12:16:07 -2917.227723 0.0206 MDMin: 24 12:16:08 -2917.228102 0.0298 MDMin: 25 12:16:08 -2917.228429 0.0451 MDMin: 26 12:16:09 -2917.228624 0.0271 MDMin: 27 12:16:09 -2917.228818 0.0192 MDMin: 28 12:16:10 -2917.229063 0.0228 MDMin: 29 12:16:10 -2917.229319 0.0363 MDMin: 30 12:16:10 -2917.229495 0.0346 MDMin: 31 12:16:11 -2917.229610 0.0136 MDMin: 32 12:16:11 -2917.229764 0.0129 MDMin: 33 12:16:11 -2917.229956 0.0213 MDMin: 34 12:16:12 -2917.230130 0.0352 MDMin: 35 12:16:12 -2917.230219 0.0188 MDMin: 36 12:16:13 -2917.230301 0.0095 MDMin: 37 12:16:14 -2917.230415 0.0113 MDMin: 38 12:16:14 -2917.230547 0.0207 MDMin: 39 12:16:15 -2917.230650 0.0311 MDMin: 40 12:16:15 -2917.230696 0.0072 MDMin: 41 12:16:15 -2917.230763 0.0060 MDMin: 42 12:16:16 -2917.230853 0.0103 MDMin: 43 12:16:16 -2917.230948 0.0228 MDMin: 44 12:16:17 -2917.230999 0.0217 MDMin: 45 12:16:18 -2917.231022 0.0037 MDMin: 46 12:16:19 -2917.231069 0.0036 MDMin: 47 12:16:19 -2917.231135 0.0033 MDMin: 48 12:16:20 -2917.231214 0.0070 MDMin: 49 12:16:21 -2917.231288 0.0266 MDMin: 50 12:16:22 -2917.231305 0.0094 MDMin: 51 12:16:22 -2917.231315 0.0027 MDMin: 52 12:16:22 -2917.231338 0.0025 MDMin: 53 12:16:23 -2917.231370 0.0026 MDMin: 54 12:16:23 -2917.231409 0.0077 MDMin: 55 12:16:23 -2917.231439 0.0211 MDMin: 56 12:16:23 -2917.231445 0.0046 MDMin: 57 12:16:24 -2917.231461 0.0057 MDMin: 58 12:16:24 -2917.231476 0.0078 MDMin: 59 12:16:25 -2917.231487 0.0064 MDMin: 60 12:16:27 -2917.231496 0.0036 MDMin: 61 12:16:28 -2917.231507 0.0036 MDMin: 62 12:16:30 -2917.231519 0.0053 MDMin: 63 12:16:31 -2917.231530 0.0069 MDMin: 64 12:16:31 -2917.231536 0.0037 MDMin: 65 12:16:33 -2917.231543 0.0026 MDMin: 66 12:16:34 -2917.231552 0.0032 MDMin: 67 12:16:35 -2917.231562 0.0052 MDMin: 68 12:16:36 -2917.231569 0.0052 MDMin: 69 12:16:37 -2917.231573 0.0019 MDMin: 70 12:16:38 -2917.231579 0.0017 MDMin: 71 12:16:39 -2917.231587 0.0028 MDMin: 72 12:16:40 -2917.231595 0.0052 MDMin: 73 12:16:41 -2917.231599 0.0033 MDMin: 74 12:16:42 -2917.231602 0.0011 MDMin: 75 12:16:44 -2917.231607 0.0012 MDMin: 76 12:16:44 -2917.231614 0.0022 MDMin: 77 12:16:45 -2917.231620 0.0045 MDMin: 78 12:16:46 -2917.231623 0.0022 MDMin: 79 12:16:48 -2917.231626 0.0008 Optimization terminated successfully. Current function value: 2917.226787 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0189905525494396 Migration Energy: 0.978836170977047 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:16:55 -5045.549547 3.4273 MDMin: 1 12:16:56 -5046.240248 1.6339 MDMin: 2 12:16:58 -5046.511833 0.6769 MDMin: 3 12:16:59 -5046.576271 0.3368 MDMin: 4 12:17:01 -5046.621907 0.2678 MDMin: 5 12:17:02 -5046.640847 0.0963 MDMin: 6 12:17:03 -5046.653683 0.1255 MDMin: 7 12:17:05 -5046.659777 0.1682 MDMin: 8 12:17:07 -5046.665495 0.1248 MDMin: 9 12:17:08 -5046.668699 0.0344 MDMin: 10 12:17:10 -5046.671078 0.0344 MDMin: 11 12:17:10 -5046.673753 0.0484 MDMin: 12 12:17:12 -5046.675823 0.1305 MDMin: 13 12:17:13 -5046.676440 0.0431 MDMin: 14 12:17:13 -5046.677179 0.0395 MDMin: 15 12:17:15 -5046.678038 0.0593 MDMin: 16 12:17:16 -5046.678814 0.0825 MDMin: 17 12:17:18 -5046.679282 0.0626 MDMin: 18 12:17:20 -5046.679654 0.0356 MDMin: 19 12:17:21 -5046.680117 0.0329 MDMin: 20 12:17:23 -5046.680632 0.0463 MDMin: 21 12:17:24 -5046.681045 0.0497 MDMin: 22 12:17:24 -5046.681303 0.0245 MDMin: 23 12:17:25 -5046.681595 0.0190 MDMin: 24 12:17:26 -5046.681950 0.0266 MDMin: 25 12:17:28 -5046.682285 0.0434 MDMin: 26 12:17:28 -5046.682495 0.0326 MDMin: 27 12:17:29 -5046.682672 0.0185 MDMin: 28 12:17:30 -5046.682904 0.0194 MDMin: 29 12:17:32 -5046.683172 0.0318 MDMin: 30 12:17:34 -5046.683387 0.0407 MDMin: 31 12:17:35 -5046.683511 0.0167 MDMin: 32 12:17:37 -5046.683661 0.0133 MDMin: 33 12:17:38 -5046.683856 0.0196 MDMin: 34 12:17:39 -5046.684055 0.0330 MDMin: 35 12:17:40 -5046.684179 0.0289 MDMin: 36 12:17:42 -5046.684264 0.0098 MDMin: 37 12:17:43 -5046.684387 0.0098 MDMin: 38 12:17:44 -5046.684547 0.0176 MDMin: 39 12:17:45 -5046.684699 0.0347 MDMin: 40 12:17:45 -5046.684775 0.0196 MDMin: 41 12:17:47 -5046.684837 0.0067 MDMin: 42 12:17:48 -5046.684930 0.0076 MDMin: 43 12:17:49 -5046.685050 0.0147 MDMin: 44 12:17:50 -5046.685164 0.0294 MDMin: 45 12:17:51 -5046.685216 0.0157 MDMin: 46 12:17:52 -5046.685259 0.0051 MDMin: 47 12:17:54 -5046.685326 0.0057 MDMin: 48 12:17:55 -5046.685414 0.0113 MDMin: 49 12:17:56 -5046.685499 0.0254 MDMin: 50 12:17:56 -5046.685538 0.0147 MDMin: 51 12:17:58 -5046.685565 0.0033 MDMin: 52 12:17:59 -5046.685612 0.0030 MDMin: 53 12:17:59 -5046.685676 0.0059 MDMin: 54 12:18:00 -5046.685748 0.0162 MDMin: 55 12:18:01 -5046.685790 0.0248 MDMin: 56 12:18:03 -5046.685801 0.0075 MDMin: 57 12:18:04 -5046.685832 0.0072 MDMin: 58 12:18:05 -5046.685867 0.0097 MDMin: 59 12:18:06 -5046.685898 0.0120 MDMin: 60 12:18:07 -5046.685920 0.0083 MDMin: 61 12:18:09 -5046.685941 0.0057 MDMin: 62 12:18:10 -5046.685966 0.0065 MDMin: 63 12:18:11 -5046.685993 0.0093 MDMin: 64 12:18:12 -5046.686015 0.0102 MDMin: 65 12:18:13 -5046.686030 0.0055 MDMin: 66 12:18:14 -5046.686047 0.0045 MDMin: 67 12:18:14 -5046.686068 0.0061 MDMin: 68 12:18:15 -5046.686088 0.0092 MDMin: 69 12:18:15 -5046.686103 0.0075 MDMin: 70 12:18:16 -5046.686114 0.0037 MDMin: 71 12:18:18 -5046.686128 0.0037 MDMin: 72 12:18:18 -5046.686145 0.0058 MDMin: 73 12:18:19 -5046.686161 0.0087 MDMin: 74 12:18:20 -5046.686171 0.0051 MDMin: 75 12:18:22 -5046.686179 0.0028 MDMin: 76 12:18:23 -5046.686191 0.0033 MDMin: 77 12:18:24 -5046.686205 0.0056 MDMin: 78 12:18:25 -5046.686217 0.0077 MDMin: 79 12:18:26 -5046.686223 0.0029 MDMin: 80 12:18:27 -5046.686231 0.0022 MDMin: 81 12:18:29 -5046.686241 0.0032 MDMin: 82 12:18:30 -5046.686252 0.0059 MDMin: 83 12:18:31 -5046.686260 0.0060 MDMin: 84 12:18:32 -5046.686264 0.0015 MDMin: 85 12:18:35 -5046.686271 0.0014 MDMin: 86 12:18:36 -5046.686280 0.0026 MDMin: 87 12:18:38 -5046.686290 0.0060 MDMin: 88 12:18:39 -5046.686296 0.0063 MDMin: 89 12:18:41 -5046.686298 0.0009 Optimization terminated successfully. Current function value: 5046.681439 Iterations: 15 Function evaluations: 30 Formation Energy: 1.018508258496695 Migration Energy: 0.979094988128054 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9783309703175291, 1.0200853505637042] [5, 0.978836170977047, 1.0189905525494396] [6, 0.979094988128054, 1.018508258496695] [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: [0.9783309703175291, 0.978836170977047] Fitting Results: (array([ 0.97936622, -0.06625582]), 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: [0.978836170977047, 0.979094988128054] Fitting Results: (array([ 0.97945051, -0.0767919 ]), 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: [0.9783309703175291, 0.978836170977047, 0.979094988128054] Fitting Results: (array([ 0.97940329, -0.06893513]), array([3.85061473e-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: [1.0200853505637042, 1.0189905525494396] Fitting Results: (array([1.01784191, 0.14358007]), 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: [1.0189905525494396, 1.018508258496695] Fitting Results: (array([1.01784577, 0.14309824]), 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: [1.0200853505637042, 1.0189905525494396, 1.018508258496695] Fitting Results: (array([1.01784361, 0.14345754]), array([8.05310646e-13]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9794505061926239, 4.7217557597067916e-05] Vacancy Formation Energy: [1.017845766666002, 2.1593358987548328e-06] 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" 0.9794505061926239 "source-unit" "eV" "source-std-uncert-value" 4.7217557597067916e-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" 3.92180147767067 "source-unit" "angstrom" } "host-b" { "source-value" 3.92180147767067 "source-unit" "angstrom" } "host-c" { "source-value" 3.92180147767067 "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" [ "Pt" ] } } { "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" 1.017845766666002 "source-unit" "eV" "source-std-uncert-value" 2.1593358987548328e-06 } "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" 3.92180147767067 "source-unit" "angstrom" } "host-b" { "source-value" 3.92180147767067 "source-unit" "angstrom" } "host-c" { "source-value" 3.92180147767067 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.400598108240416 "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" 3.92180147767067 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.92180147767067 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.92180147767067 "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" [ "Pt" ] } } ]