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 Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Mo__SM_769176993156_000 bcc [3.167413115501404] 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 17:44:09 -1692.705727 0.8612 MDMin: 1 17:44:13 -1692.784352 0.6131 MDMin: 2 17:44:15 -1692.886030 0.1676 MDMin: 3 17:44:20 -1692.909318 0.1367 MDMin: 4 17:44:23 -1692.911277 0.0802 MDMin: 5 17:44:25 -1692.914214 0.0750 MDMin: 6 17:44:29 -1692.916096 0.0619 MDMin: 7 17:44:31 -1692.917137 0.0877 MDMin: 8 17:44:36 -1692.917652 0.0444 MDMin: 9 17:44:40 -1692.918225 0.0374 MDMin: 10 17:44:46 -1692.918730 0.0502 MDMin: 11 17:44:51 -1692.919057 0.0324 MDMin: 12 17:44:55 -1692.919302 0.0255 MDMin: 13 17:44:59 -1692.919553 0.0286 MDMin: 14 17:45:05 -1692.919769 0.0314 MDMin: 15 17:45:11 -1692.919915 0.0230 MDMin: 16 17:45:16 -1692.920043 0.0169 MDMin: 17 17:45:21 -1692.920181 0.0190 MDMin: 18 17:45:27 -1692.920296 0.0228 MDMin: 19 17:45:31 -1692.920371 0.0152 MDMin: 20 17:45:35 -1692.920441 0.0124 MDMin: 21 17:45:41 -1692.920520 0.0162 MDMin: 22 17:45:48 -1692.920584 0.0156 MDMin: 23 17:45:56 -1692.920624 0.0123 MDMin: 24 17:46:02 -1692.920665 0.0093 MDMin: 25 17:46:04 -1692.920713 0.0129 MDMin: 26 17:46:05 -1692.920750 0.0119 MDMin: 27 17:46:08 -1692.920771 0.0079 MDMin: 28 17:46:12 -1692.920796 0.0064 MDMin: 29 17:46:16 -1692.920826 0.0094 MDMin: 30 17:46:20 -1692.920847 0.0085 MDMin: 31 17:46:27 -1692.920858 0.0045 MDMin: 32 17:46:32 -1692.920874 0.0040 MDMin: 33 17:46:38 -1692.920893 0.0065 MDMin: 34 17:46:42 -1692.920905 0.0061 MDMin: 35 17:46:50 -1692.920910 0.0019 MDMin: 36 17:46:54 -1692.920921 0.0018 MDMin: 37 17:46:56 -1692.920936 0.0023 MDMin: 38 17:46:57 -1692.920949 0.0064 MDMin: 39 17:46:58 -1692.920951 0.0013 MDMin: 40 17:47:03 -1692.920955 0.0012 MDMin: 41 17:47:04 -1692.920961 0.0014 MDMin: 42 17:47:08 -1692.920967 0.0034 MDMin: 43 17:47:13 -1692.920968 0.0011 MDMin: 44 17:47:18 -1692.920970 0.0008 Optimization terminated successfully. Current function value: 1692.915125 Iterations: 15 Function evaluations: 30 Formation Energy: 2.9682707301108167 Migration Energy: 1.6436412129305609 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:47:58 -2933.470428 0.8663 MDMin: 1 17:48:07 -2933.549719 0.6157 MDMin: 2 17:48:17 -2933.651829 0.1673 MDMin: 3 17:48:23 -2933.674227 0.1377 MDMin: 4 17:48:32 -2933.676014 0.0832 MDMin: 5 17:48:39 -2933.678735 0.0727 MDMin: 6 17:48:47 -2933.680386 0.0586 MDMin: 7 17:48:52 -2933.681302 0.0858 MDMin: 8 17:48:57 -2933.681801 0.0471 MDMin: 9 17:49:00 -2933.682347 0.0341 MDMin: 10 17:49:10 -2933.682844 0.0513 MDMin: 11 17:49:17 -2933.683182 0.0357 MDMin: 12 17:49:25 -2933.683436 0.0288 MDMin: 13 17:49:32 -2933.683702 0.0300 MDMin: 14 17:49:41 -2933.683949 0.0317 MDMin: 15 17:49:48 -2933.684126 0.0260 MDMin: 16 17:49:58 -2933.684274 0.0168 MDMin: 17 17:50:06 -2933.684439 0.0185 MDMin: 18 17:50:11 -2933.684593 0.0213 MDMin: 19 17:50:17 -2933.684700 0.0201 MDMin: 20 17:50:34 -2933.684793 0.0134 MDMin: 21 17:50:43 -2933.684900 0.0181 MDMin: 22 17:50:53 -2933.685002 0.0166 MDMin: 23 17:51:01 -2933.685069 0.0174 MDMin: 24 17:51:11 -2933.685127 0.0097 MDMin: 25 17:51:20 -2933.685199 0.0138 MDMin: 26 17:51:27 -2933.685267 0.0135 MDMin: 27 17:51:35 -2933.685310 0.0128 MDMin: 28 17:51:43 -2933.685346 0.0067 MDMin: 29 17:51:51 -2933.685394 0.0093 MDMin: 30 17:52:01 -2933.685441 0.0103 MDMin: 31 17:52:08 -2933.685469 0.0092 MDMin: 32 17:52:17 -2933.685491 0.0044 MDMin: 33 17:52:25 -2933.685523 0.0059 MDMin: 34 17:52:33 -2933.685557 0.0075 MDMin: 35 17:52:39 -2933.685576 0.0071 MDMin: 36 17:52:45 -2933.685588 0.0025 MDMin: 37 17:52:52 -2933.685610 0.0032 MDMin: 38 17:52:58 -2933.685637 0.0048 MDMin: 39 17:53:05 -2933.685654 0.0065 MDMin: 40 17:53:12 -2933.685660 0.0019 MDMin: 41 17:53:20 -2933.685675 0.0018 MDMin: 42 17:53:25 -2933.685695 0.0036 MDMin: 43 17:53:31 -2933.685709 0.0068 MDMin: 44 17:53:38 -2933.685712 0.0016 MDMin: 45 17:53:46 -2933.685722 0.0027 MDMin: 46 17:53:54 -2933.685731 0.0042 MDMin: 47 17:54:01 -2933.685735 0.0021 MDMin: 48 17:54:08 -2933.685738 0.0011 MDMin: 49 17:54:16 -2933.685744 0.0015 MDMin: 50 17:54:23 -2933.685751 0.0025 MDMin: 51 17:54:29 -2933.685754 0.0022 MDMin: 52 17:54:35 -2933.685755 0.0008 Optimization terminated successfully. Current function value: 2933.679896 Iterations: 15 Function evaluations: 30 Formation Energy: 2.9658133114426164 Migration Energy: 1.6440614601551715 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:55:11 -4665.085530 0.8699 MDMin: 1 17:55:18 -4665.165256 0.6177 MDMin: 2 17:55:27 -4665.267593 0.1674 MDMin: 3 17:55:33 -4665.289827 0.1376 MDMin: 4 17:55:41 -4665.291555 0.0832 MDMin: 5 17:55:48 -4665.294102 0.0732 MDMin: 6 17:55:54 -4665.295529 0.0549 MDMin: 7 17:56:01 -4665.296337 0.0788 MDMin: 8 17:56:08 -4665.296812 0.0457 MDMin: 9 17:56:15 -4665.297290 0.0336 MDMin: 10 17:56:22 -4665.297722 0.0473 MDMin: 11 17:56:28 -4665.298040 0.0335 MDMin: 12 17:56:36 -4665.298288 0.0297 MDMin: 13 17:56:44 -4665.298529 0.0296 MDMin: 14 17:56:51 -4665.298748 0.0284 MDMin: 15 17:56:56 -4665.298927 0.0243 MDMin: 16 17:57:03 -4665.299085 0.0168 MDMin: 17 17:57:08 -4665.299244 0.0185 MDMin: 18 17:57:15 -4665.299390 0.0196 MDMin: 19 17:57:22 -4665.299506 0.0195 MDMin: 20 17:57:30 -4665.299611 0.0148 MDMin: 21 17:57:38 -4665.299719 0.0190 MDMin: 22 17:57:46 -4665.299819 0.0160 MDMin: 23 17:57:53 -4665.299898 0.0175 MDMin: 24 17:57:59 -4665.299971 0.0118 MDMin: 25 17:58:06 -4665.300048 0.0154 MDMin: 26 17:58:11 -4665.300119 0.0131 MDMin: 27 17:58:16 -4665.300174 0.0135 MDMin: 28 17:58:22 -4665.300225 0.0089 MDMin: 29 17:58:28 -4665.300281 0.0117 MDMin: 30 17:58:31 -4665.300333 0.0102 MDMin: 31 17:58:37 -4665.300372 0.0103 MDMin: 32 17:58:42 -4665.300408 0.0066 MDMin: 33 17:58:47 -4665.300449 0.0089 MDMin: 34 17:58:50 -4665.300487 0.0080 MDMin: 35 17:58:54 -4665.300515 0.0079 MDMin: 36 17:58:58 -4665.300540 0.0050 MDMin: 37 17:59:03 -4665.300570 0.0068 MDMin: 38 17:59:06 -4665.300599 0.0065 MDMin: 39 17:59:11 -4665.300619 0.0062 MDMin: 40 17:59:16 -4665.300637 0.0039 MDMin: 41 17:59:21 -4665.300659 0.0052 MDMin: 42 17:59:26 -4665.300681 0.0057 MDMin: 43 17:59:30 -4665.300695 0.0050 MDMin: 44 17:59:35 -4665.300708 0.0032 MDMin: 45 17:59:38 -4665.300725 0.0040 MDMin: 46 17:59:42 -4665.300741 0.0050 MDMin: 47 17:59:47 -4665.300752 0.0041 MDMin: 48 17:59:50 -4665.300761 0.0027 MDMin: 49 17:59:54 -4665.300774 0.0030 MDMin: 50 17:59:58 -4665.300786 0.0043 MDMin: 51 18:00:02 -4665.300795 0.0035 MDMin: 52 18:00:06 -4665.300801 0.0021 MDMin: 53 18:00:09 -4665.300810 0.0022 MDMin: 54 18:00:12 -4665.300821 0.0037 MDMin: 55 18:00:14 -4665.300828 0.0031 MDMin: 56 18:00:17 -4665.300832 0.0014 MDMin: 57 18:00:19 -4665.300839 0.0015 MDMin: 58 18:00:21 -4665.300848 0.0029 MDMin: 59 18:00:24 -4665.300854 0.0032 MDMin: 60 18:00:27 -4665.300856 0.0007 Optimization terminated successfully. Current function value: 4665.294991 Iterations: 15 Function evaluations: 30 Formation Energy: 2.96451769801115 Migration Energy: 1.6441869462078103 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.6436412129305609, 2.9682707301108167] [6, 1.6440614601551715, 2.9658133114426164] [7, 1.6441869462078103, 2.96451769801115] [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: [1.6436412129305609, 1.6440614601551715] Fitting Results: (array([ 1.64463872, -0.12468874]), 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: [1.6440614601551715, 1.6441869462078103] Fitting Results: (array([ 1.64440037, -0.07320481]), 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: [1.6436412129305609, 1.6440614601551715, 1.6441869462078103] Fitting Results: (array([ 1.64453187, -0.10974481]), array([2.20353575e-09]), 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: [2.9682707301108167, 2.9658133114426164] Fitting Results: (array([2.96243774, 0.72912422]), 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: [2.9658133114426164, 2.96451769801115] Fitting Results: (array([2.96231414, 0.75582211]), 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: [2.9682707301108167, 2.9658133114426164, 2.96451769801115] Fitting Results: (array([2.96238233, 0.73687366]), array([5.92557635e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.6444003713052116, 0.0001314991129734988] Vacancy Formation Energy: [2.962314135009602, 6.819115904033168e-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" 1.6444003713052116 "source-unit" "eV" "source-std-uncert-value" 0.0001314991129734988 } "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" 3.167413115501404 "source-unit" "angstrom" } "host-b" { "source-value" 3.167413115501404 "source-unit" "angstrom" } "host-c" { "source-value" 3.167413115501404 "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" 2.962314135009602 "source-unit" "eV" "source-std-uncert-value" 6.819115904033168e-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" 3.167413115501404 "source-unit" "angstrom" } "host-b" { "source-value" 3.167413115501404 "source-unit" "angstrom" } "host-c" { "source-value" 3.167413115501404 "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" -13.63475531555581 "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" 3.167413115501404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.167413115501404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.167413115501404 "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" ] } } ]