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: V Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 bcc [2.976109810173512] 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 16:49:57 -1391.377621 1.5412 MDMin: 1 16:50:06 -1391.824605 1.0715 MDMin: 2 16:50:15 -1392.286700 0.4038 MDMin: 3 16:50:26 -1392.342977 0.4341 MDMin: 4 16:50:37 -1392.373031 0.2134 MDMin: 5 16:50:49 -1392.378644 0.1950 MDMin: 6 16:51:01 -1392.385946 0.0779 MDMin: 7 16:51:14 -1392.386477 0.1065 MDMin: 8 16:51:24 -1392.388428 0.0514 MDMin: 9 16:51:39 -1392.388442 0.0541 MDMin: 10 16:51:53 -1392.389003 0.0209 MDMin: 11 16:52:10 -1392.389003 0.0293 MDMin: 12 16:52:22 -1392.389166 0.0131 MDMin: 13 16:52:37 -1392.389177 0.0154 MDMin: 14 16:52:47 -1392.389223 0.0069 MDMin: 15 16:53:00 -1392.389235 0.0089 MDMin: 16 16:53:13 -1392.389250 0.0044 MDMin: 17 16:53:24 -1392.389258 0.0063 MDMin: 18 16:53:36 -1392.389264 0.0136 MDMin: 19 16:53:49 -1392.389266 0.0050 MDMin: 20 16:54:04 -1392.389268 0.0022 MDMin: 21 16:54:17 -1392.389272 0.0023 MDMin: 22 16:54:32 -1392.389277 0.0063 MDMin: 23 16:54:41 -1392.389279 0.0063 MDMin: 24 16:54:55 -1392.389280 0.0013 MDMin: 25 16:55:09 -1392.389281 0.0013 MDMin: 26 16:55:23 -1392.389284 0.0024 MDMin: 27 16:55:36 -1392.389286 0.0039 MDMin: 28 16:55:51 -1392.389287 0.0011 MDMin: 29 16:56:03 -1392.389288 0.0011 MDMin: 30 16:56:17 -1392.389291 0.0012 MDMin: 31 16:56:29 -1392.389293 0.0026 MDMin: 32 16:56:41 -1392.389294 0.0012 MDMin: 33 16:56:54 -1392.389295 0.0010 MDMin: 34 16:57:06 -1392.389297 0.0010 Optimization terminated successfully. Current function value: 1392.385254 Iterations: 15 Function evaluations: 30 Formation Energy: 4.727404883604095 Migration Energy: 1.6947473364077723 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:58:47 -2413.801211 1.5413 MDMin: 1 16:59:04 -2414.248347 1.0716 MDMin: 2 16:59:18 -2414.710707 0.4040 MDMin: 3 16:59:32 -2414.767062 0.4345 MDMin: 4 16:59:45 -2414.797300 0.2135 MDMin: 5 17:00:02 -2414.803659 0.1942 MDMin: 6 17:00:14 -2414.811127 0.0783 MDMin: 7 17:00:29 -2414.812324 0.1030 MDMin: 8 17:00:41 -2414.814282 0.0517 MDMin: 9 17:00:55 -2414.814663 0.0491 MDMin: 10 17:01:09 -2414.815189 0.0227 MDMin: 11 17:01:24 -2414.815368 0.0235 MDMin: 12 17:01:36 -2414.815538 0.0111 MDMin: 13 17:01:49 -2414.815617 0.0120 MDMin: 14 17:02:03 -2414.815672 0.0223 MDMin: 15 17:02:14 -2414.815693 0.0141 MDMin: 16 17:02:25 -2414.815705 0.0063 MDMin: 17 17:02:39 -2414.815732 0.0075 MDMin: 18 17:02:52 -2414.815757 0.0131 MDMin: 19 17:03:05 -2414.815765 0.0098 MDMin: 20 17:03:16 -2414.815771 0.0037 MDMin: 21 17:03:27 -2414.815781 0.0042 MDMin: 22 17:03:37 -2414.815794 0.0066 MDMin: 23 17:03:48 -2414.815799 0.0065 MDMin: 24 17:04:03 -2414.815803 0.0023 MDMin: 25 17:04:11 -2414.815808 0.0025 MDMin: 26 17:04:23 -2414.815816 0.0043 MDMin: 27 17:04:32 -2414.815820 0.0043 MDMin: 28 17:04:41 -2414.815822 0.0014 MDMin: 29 17:04:49 -2414.815826 0.0016 MDMin: 30 17:05:00 -2414.815831 0.0028 MDMin: 31 17:05:09 -2414.815833 0.0031 MDMin: 32 17:05:17 -2414.815835 0.0010 Optimization terminated successfully. Current function value: 2414.811799 Iterations: 15 Function evaluations: 30 Formation Energy: 4.726692782856389 Migration Energy: 1.6903925461715517 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:06:04 -3840.697680 1.5411 MDMin: 1 17:06:10 -3841.144862 1.0718 MDMin: 2 17:06:16 -3841.607356 0.4041 MDMin: 3 17:06:21 -3841.663749 0.4345 MDMin: 4 17:06:27 -3841.693942 0.2136 MDMin: 5 17:06:33 -3841.700273 0.1943 MDMin: 6 17:06:37 -3841.707768 0.0785 MDMin: 7 17:06:42 -3841.709134 0.1024 MDMin: 8 17:06:47 -3841.711111 0.0515 MDMin: 9 17:06:52 -3841.711666 0.0478 MDMin: 10 17:06:56 -3841.712269 0.0205 MDMin: 11 17:07:00 -3841.712591 0.0167 MDMin: 12 17:07:04 -3841.712765 0.0383 MDMin: 13 17:07:07 -3841.712843 0.0155 MDMin: 14 17:07:11 -3841.712886 0.0104 MDMin: 15 17:07:14 -3841.712943 0.0154 MDMin: 16 17:07:18 -3841.712985 0.0177 MDMin: 17 17:07:21 -3841.713007 0.0109 MDMin: 18 17:07:24 -3841.713028 0.0075 MDMin: 19 17:07:27 -3841.713061 0.0095 MDMin: 20 17:07:30 -3841.713088 0.0149 MDMin: 21 17:07:32 -3841.713101 0.0087 MDMin: 22 17:07:35 -3841.713110 0.0036 MDMin: 23 17:07:38 -3841.713132 0.0047 MDMin: 24 17:07:41 -3841.713159 0.0097 MDMin: 25 17:07:44 -3841.713168 0.0101 MDMin: 26 17:07:46 -3841.713173 0.0028 MDMin: 27 17:07:49 -3841.713181 0.0030 MDMin: 28 17:07:52 -3841.713194 0.0055 MDMin: 29 17:07:55 -3841.713201 0.0070 MDMin: 30 17:07:58 -3841.713204 0.0022 MDMin: 31 17:08:00 -3841.713209 0.0022 MDMin: 32 17:08:03 -3841.713217 0.0039 MDMin: 33 17:08:06 -3841.713222 0.0052 MDMin: 34 17:08:09 -3841.713224 0.0019 MDMin: 35 17:08:12 -3841.713227 0.0015 MDMin: 36 17:08:14 -3841.713232 0.0025 MDMin: 37 17:08:17 -3841.713236 0.0041 MDMin: 38 17:08:20 -3841.713238 0.0019 MDMin: 39 17:08:23 -3841.713240 0.0008 Optimization terminated successfully. Current function value: 3841.709190 Iterations: 15 Function evaluations: 30 Formation Energy: 4.726517759554099 Migration Energy: 1.6890844870949877 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.6947473364077723, 4.727404883604095] [6, 1.6903925461715517, 4.726692782856389] [7, 1.6890844870949877, 4.726517759554099] [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: [1.6947473364077723, 1.6903925461715517] Fitting Results: (array([1.68441069, 1.29208062]), 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: [1.6903925461715517, 1.6890844870949877] Fitting Results: (array([1.68685976, 0.76308253]), 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: [1.6947473364077723, 1.6903925461715517, 1.6890844870949877] Fitting Results: (array([1.6855086 , 1.13853152]), array([2.32640303e-07]), 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: [4.727404883604095, 4.726692782856389] Fitting Results: (array([4.72571462, 0.21128264]), 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: [4.726692782856389, 4.726517759554099] Fitting Results: (array([4.72622008, 0.10210336]), 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: [4.727404883604095, 4.726692782856389, 4.726517759554099] Fitting Results: (array([4.72594122, 0.17959183]), array([9.90962473e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.6868597566970527, 0.001351155242826696] Vacancy Formation Energy: [4.726220082126582, 0.0002788633095995863] 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" 1.6868597566970527 "source-unit" "eV" "source-std-uncert-value" 0.001351155242826696 } "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" 2.976109810173512 "source-unit" "angstrom" } "host-b" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-c" { "source-value" 2.976109810173512 "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" [ "V" ] } } { "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" 4.726220082126582 "source-unit" "eV" "source-std-uncert-value" 0.0002788633095995863 } "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" 2.976109810173512 "source-unit" "angstrom" } "host-b" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "host-c" { "source-value" 2.976109810173512 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.235400853412962 "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" 2.976109810173512 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.976109810173512 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.976109810173512 "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" [ "V" ] } } ]