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: Mo SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000 bcc [3.169258482754231] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:46:11 -2697.336579 1.2845 MDMin: 1 17:46:15 -2697.522060 0.7797 MDMin: 2 17:46:18 -2697.671881 0.1928 MDMin: 3 17:46:18 -2697.688461 0.1512 MDMin: 4 17:46:21 -2697.693588 0.0537 MDMin: 5 17:46:24 -2697.694993 0.0495 MDMin: 6 17:46:26 -2697.695677 0.0405 MDMin: 7 17:46:29 -2697.696266 0.0415 MDMin: 8 17:46:33 -2697.696448 0.0369 MDMin: 9 17:46:36 -2697.696586 0.0325 MDMin: 10 17:46:37 -2697.696686 0.0245 MDMin: 11 17:46:38 -2697.696766 0.0178 MDMin: 12 17:46:42 -2697.696842 0.0171 MDMin: 13 17:46:45 -2697.696906 0.0181 MDMin: 14 17:46:50 -2697.696953 0.0131 MDMin: 15 17:46:54 -2697.696994 0.0107 MDMin: 16 17:46:56 -2697.697034 0.0105 MDMin: 17 17:46:59 -2697.697068 0.0116 MDMin: 18 17:47:02 -2697.697091 0.0079 MDMin: 19 17:47:04 -2697.697114 0.0070 MDMin: 20 17:47:06 -2697.697137 0.0076 MDMin: 21 17:47:08 -2697.697155 0.0079 MDMin: 22 17:47:10 -2697.697167 0.0046 MDMin: 23 17:47:12 -2697.697180 0.0042 MDMin: 24 17:47:14 -2697.697194 0.0052 MDMin: 25 17:47:16 -2697.697204 0.0049 MDMin: 26 17:47:19 -2697.697210 0.0028 MDMin: 27 17:47:21 -2697.697218 0.0024 MDMin: 28 17:47:25 -2697.697228 0.0036 MDMin: 29 17:47:29 -2697.697233 0.0032 MDMin: 30 17:47:33 -2697.697237 0.0015 MDMin: 31 17:47:36 -2697.697242 0.0015 MDMin: 32 17:47:39 -2697.697250 0.0027 MDMin: 33 17:47:41 -2697.697254 0.0029 MDMin: 34 17:47:47 -2697.697256 0.0010 MDMin: 35 17:47:49 -2697.697260 0.0014 MDMin: 36 17:47:54 -2697.697264 0.0021 MDMin: 37 17:47:58 -2697.697266 0.0010 MDMin: 38 17:48:01 -2697.697268 0.0009 Optimization terminated successfully. Current function value: 2697.691381 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6792513359141594 Migration Energy: 1.4998998168366597 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:48:41 -4672.199074 1.2898 MDMin: 1 17:48:48 -4672.385866 0.7822 MDMin: 2 17:48:53 -4672.536091 0.1930 MDMin: 3 17:48:58 -4672.552945 0.1473 MDMin: 4 17:49:02 -4672.557674 0.0599 MDMin: 5 17:49:08 -4672.559112 0.0482 MDMin: 6 17:49:14 -4672.559815 0.0353 MDMin: 7 17:49:18 -4672.560321 0.0446 MDMin: 8 17:49:23 -4672.560516 0.0380 MDMin: 9 17:49:28 -4672.560658 0.0313 MDMin: 10 17:49:32 -4672.560771 0.0252 MDMin: 11 17:49:35 -4672.560865 0.0197 MDMin: 12 17:49:41 -4672.560952 0.0162 MDMin: 13 17:49:45 -4672.561032 0.0183 MDMin: 14 17:49:47 -4672.561097 0.0151 MDMin: 15 17:49:54 -4672.561152 0.0127 MDMin: 16 17:50:00 -4672.561204 0.0120 MDMin: 17 17:50:05 -4672.561251 0.0143 MDMin: 18 17:50:11 -4672.561289 0.0117 MDMin: 19 17:50:17 -4672.561321 0.0102 MDMin: 20 17:50:24 -4672.561354 0.0096 MDMin: 21 17:50:30 -4672.561383 0.0108 MDMin: 22 17:50:34 -4672.561406 0.0084 MDMin: 23 17:50:39 -4672.561425 0.0064 MDMin: 24 17:50:43 -4672.561446 0.0065 MDMin: 25 17:50:48 -4672.561465 0.0069 MDMin: 26 17:50:54 -4672.561479 0.0054 MDMin: 27 17:51:01 -4672.561491 0.0036 MDMin: 28 17:51:05 -4672.561505 0.0041 MDMin: 29 17:51:09 -4672.561517 0.0041 MDMin: 30 17:51:13 -4672.561526 0.0034 MDMin: 31 17:51:19 -4672.561534 0.0023 MDMin: 32 17:51:23 -4672.561543 0.0026 MDMin: 33 17:51:28 -4672.561552 0.0032 MDMin: 34 17:51:34 -4672.561558 0.0022 MDMin: 35 17:51:39 -4672.561564 0.0017 MDMin: 36 17:51:45 -4672.561570 0.0019 MDMin: 37 17:51:49 -4672.561577 0.0024 MDMin: 38 17:51:51 -4672.561581 0.0017 MDMin: 39 17:51:52 -4672.561584 0.0013 MDMin: 40 17:51:55 -4672.561589 0.0015 MDMin: 41 17:52:00 -4672.561594 0.0019 MDMin: 42 17:52:06 -4672.561597 0.0014 MDMin: 43 17:52:10 -4672.561600 0.0010 Optimization terminated successfully. Current function value: 4672.555700 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6749367397878814 Migration Energy: 1.5010877366794375 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:52:40 -7428.324816 1.2928 MDMin: 1 17:52:47 -7428.512327 0.7836 MDMin: 2 17:52:55 -7428.662790 0.1931 MDMin: 3 17:53:00 -7428.679729 0.1458 MDMin: 4 17:53:07 -7428.684350 0.0613 MDMin: 5 17:53:15 -7428.685798 0.0468 MDMin: 6 17:53:23 -7428.686474 0.0332 MDMin: 7 17:53:31 -7428.686928 0.0433 MDMin: 8 17:53:39 -7428.687109 0.0370 MDMin: 9 17:53:45 -7428.687240 0.0296 MDMin: 10 17:53:52 -7428.687347 0.0240 MDMin: 11 17:54:01 -7428.687438 0.0196 MDMin: 12 17:54:08 -7428.687523 0.0166 MDMin: 13 17:54:16 -7428.687602 0.0190 MDMin: 14 17:54:24 -7428.687667 0.0150 MDMin: 15 17:54:31 -7428.687723 0.0132 MDMin: 16 17:54:39 -7428.687776 0.0115 MDMin: 17 17:54:44 -7428.687826 0.0133 MDMin: 18 17:54:48 -7428.687868 0.0112 MDMin: 19 17:54:52 -7428.687903 0.0102 MDMin: 20 17:54:59 -7428.687939 0.0090 MDMin: 21 17:55:02 -7428.687973 0.0105 MDMin: 22 17:55:06 -7428.688000 0.0083 MDMin: 23 17:55:08 -7428.688024 0.0073 MDMin: 24 17:55:12 -7428.688049 0.0064 MDMin: 25 17:55:19 -7428.688072 0.0077 MDMin: 26 17:55:26 -7428.688091 0.0059 MDMin: 27 17:55:34 -7428.688107 0.0050 MDMin: 28 17:55:44 -7428.688124 0.0044 MDMin: 29 17:55:47 -7428.688141 0.0056 MDMin: 30 17:55:51 -7428.688154 0.0042 MDMin: 31 17:55:58 -7428.688165 0.0034 MDMin: 32 17:56:04 -7428.688178 0.0031 MDMin: 33 17:56:11 -7428.688190 0.0041 MDMin: 34 17:56:16 -7428.688200 0.0030 MDMin: 35 17:56:20 -7428.688208 0.0024 MDMin: 36 17:56:26 -7428.688217 0.0023 MDMin: 37 17:56:29 -7428.688226 0.0031 MDMin: 38 17:56:35 -7428.688233 0.0023 MDMin: 39 17:56:39 -7428.688239 0.0017 MDMin: 40 17:56:45 -7428.688246 0.0018 MDMin: 41 17:56:50 -7428.688253 0.0024 MDMin: 42 17:56:56 -7428.688258 0.0020 MDMin: 43 17:56:59 -7428.688262 0.0013 MDMin: 44 17:57:05 -7428.688268 0.0015 MDMin: 45 17:57:09 -7428.688274 0.0019 MDMin: 46 17:57:12 -7428.688278 0.0017 MDMin: 47 17:57:16 -7428.688281 0.0010 Optimization terminated successfully. Current function value: 7428.682368 Iterations: 16 Function evaluations: 32 Formation Energy: 2.672681755612757 Migration Energy: 1.5016360025374524 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4998998168366597, 2.6792513359141594] [6, 1.5010877366794375, 2.6749367397878814] [7, 1.5016360025374524, 2.672681755612757] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.4998998168366597, 1.5010877366794375] Fitting Results: (array([ 1.50271949, -0.35245973]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.5010877366794375, 1.5016360025374524] Fitting Results: (array([ 1.50256849, -0.3198419 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.4998998168366597, 1.5010877366794375, 1.5016360025374524] Fitting Results: (array([ 1.5026518 , -0.34299195]), array([8.84478038e-10]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.6792513359141594, 2.6749367397878814] Fitting Results: (array([2.6690101 , 1.28015489]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.6749367397878814, 2.672681755612757] Fitting Results: (array([2.66884651, 1.3154903 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.6792513359141594, 2.6749367397878814, 2.672681755612757] Fitting Results: (array([2.66893676, 1.29041149]), array([1.03799867e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.5025684862014783, 8.331175820042169e-05] Vacancy Formation Energy: [2.6688465069369554, 9.025290110376005e-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" 1.5025684862014783 "source-unit" "eV" "source-std-uncert-value" 8.331175820042169e-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" [ "bcc" ] } "host-a" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "host-b" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "host-c" { "source-value" 3.169258482754231 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } { "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" 2.6688465069369554 "source-unit" "eV" "source-std-uncert-value" 9.025290110376005e-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" [ "bcc" ] } "host-a" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "host-b" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "host-c" { "source-value" 3.169258482754231 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -21.70177134483125 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.169258482754231 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.169258482754231 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } ]