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: Zn Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004 hcp [2.700186157759486, 4.398343196836111] 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 15:53:36 -329.731149 1.3409 MDMin: 1 15:53:37 -329.850589 0.8740 MDMin: 2 15:53:38 -329.962844 0.2490 MDMin: 3 15:53:39 -329.977835 0.1531 MDMin: 4 15:53:39 -329.983049 0.0992 MDMin: 5 15:53:40 -329.986598 0.0640 MDMin: 6 15:53:40 -329.987942 0.0405 MDMin: 7 15:53:41 -329.989109 0.0258 MDMin: 8 15:53:41 -329.990125 0.0304 MDMin: 9 15:53:42 -329.989966 0.0711 MDMin: 10 15:53:43 -329.990763 0.0227 MDMin: 11 15:53:43 -329.990909 0.0381 MDMin: 12 15:53:44 -329.991180 0.0117 MDMin: 13 15:53:45 -329.991349 0.0149 MDMin: 14 15:53:45 -329.991480 0.0205 MDMin: 15 15:53:46 -329.991603 0.0135 MDMin: 16 15:53:46 -329.991697 0.0143 MDMin: 17 15:53:47 -329.991790 0.0158 MDMin: 18 15:53:48 -329.991869 0.0238 MDMin: 19 15:53:49 -329.991925 0.0142 MDMin: 20 15:53:50 -329.991976 0.0119 MDMin: 21 15:53:51 -329.992036 0.0161 MDMin: 22 15:53:52 -329.992088 0.0178 MDMin: 23 15:53:53 -329.992121 0.0103 MDMin: 24 15:53:53 -329.992154 0.0091 MDMin: 25 15:53:53 -329.992194 0.0132 MDMin: 26 15:53:54 -329.992228 0.0191 MDMin: 27 15:53:54 -329.992250 0.0108 MDMin: 28 15:53:54 -329.992275 0.0096 MDMin: 29 15:53:55 -329.992305 0.0125 MDMin: 30 15:53:55 -329.992331 0.0161 MDMin: 31 15:53:56 -329.992347 0.0082 MDMin: 32 15:53:56 -329.992366 0.0069 MDMin: 33 15:53:57 -329.992390 0.0096 MDMin: 34 15:53:58 -329.992410 0.0122 MDMin: 35 15:53:58 -329.992423 0.0069 MDMin: 36 15:54:00 -329.992438 0.0054 MDMin: 37 15:54:00 -329.992456 0.0084 MDMin: 38 15:54:01 -329.992473 0.0110 MDMin: 39 15:54:02 -329.992483 0.0059 MDMin: 40 15:54:03 -329.992494 0.0046 MDMin: 41 15:54:04 -329.992508 0.0070 MDMin: 42 15:54:05 -329.992521 0.0097 MDMin: 43 15:54:06 -329.992529 0.0051 MDMin: 44 15:54:07 -329.992538 0.0038 MDMin: 45 15:54:08 -329.992549 0.0055 MDMin: 46 15:54:09 -329.992559 0.0080 MDMin: 47 15:54:10 -329.992565 0.0043 MDMin: 48 15:54:11 -329.992572 0.0035 MDMin: 49 15:54:12 -329.992580 0.0047 MDMin: 50 15:54:13 -329.992588 0.0072 MDMin: 51 15:54:14 -329.992593 0.0037 MDMin: 52 15:54:15 -329.992598 0.0028 MDMin: 53 15:54:16 -329.992604 0.0035 MDMin: 54 15:54:17 -329.992611 0.0054 MDMin: 55 15:54:18 -329.992615 0.0031 MDMin: 56 15:54:19 -329.992619 0.0020 MDMin: 57 15:54:21 -329.992624 0.0028 MDMin: 58 15:54:22 -329.992630 0.0041 MDMin: 59 15:54:23 -329.992634 0.0029 MDMin: 60 15:54:24 -329.992637 0.0016 MDMin: 61 15:54:24 -329.992641 0.0021 MDMin: 62 15:54:26 -329.992646 0.0034 MDMin: 63 15:54:26 -329.992650 0.0030 MDMin: 64 15:54:27 -329.992652 0.0012 MDMin: 65 15:54:28 -329.992656 0.0015 MDMin: 66 15:54:29 -329.992661 0.0028 MDMin: 67 15:54:30 -329.992664 0.0034 MDMin: 68 15:54:31 -329.992666 0.0006 Optimization terminated successfully. Current function value: 329.987780 Iterations: 15 Function evaluations: 30 Formation Energy: 0.25988112554375675 Migration Energy: 0.8910194977123069 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:54:32 -571.767503 1.3419 MDMin: 1 15:54:33 -571.887103 0.8745 MDMin: 2 15:54:34 -571.999525 0.2490 MDMin: 3 15:54:35 -572.014818 0.1528 MDMin: 4 15:54:35 -572.020036 0.0991 MDMin: 5 15:54:37 -572.023416 0.0632 MDMin: 6 15:54:37 -572.024711 0.0406 MDMin: 7 15:54:38 -572.025831 0.0250 MDMin: 8 15:54:40 -572.026907 0.0215 MDMin: 9 15:54:41 -572.026871 0.0714 MDMin: 10 15:54:43 -572.027597 0.0229 MDMin: 11 15:54:44 -572.027738 0.0383 MDMin: 12 15:54:45 -572.027972 0.0126 MDMin: 13 15:54:46 -572.028123 0.0166 MDMin: 14 15:54:48 -572.028251 0.0159 MDMin: 15 15:54:50 -572.028351 0.0118 MDMin: 16 15:54:51 -572.028445 0.0173 MDMin: 17 15:54:52 -572.028526 0.0188 MDMin: 18 15:54:53 -572.028583 0.0143 MDMin: 19 15:54:55 -572.028633 0.0110 MDMin: 20 15:54:56 -572.028690 0.0120 MDMin: 21 15:54:57 -572.028741 0.0144 MDMin: 22 15:54:57 -572.028775 0.0082 MDMin: 23 15:54:59 -572.028808 0.0080 MDMin: 24 15:55:00 -572.028846 0.0121 MDMin: 25 15:55:02 -572.028880 0.0149 MDMin: 26 15:55:03 -572.028903 0.0105 MDMin: 27 15:55:04 -572.028926 0.0074 MDMin: 28 15:55:06 -572.028955 0.0102 MDMin: 29 15:55:07 -572.028981 0.0118 MDMin: 30 15:55:08 -572.028999 0.0076 MDMin: 31 15:55:10 -572.029018 0.0055 MDMin: 32 15:55:12 -572.029041 0.0072 MDMin: 33 15:55:13 -572.029063 0.0095 MDMin: 34 15:55:15 -572.029077 0.0059 MDMin: 35 15:55:16 -572.029092 0.0047 MDMin: 36 15:55:17 -572.029111 0.0061 MDMin: 37 15:55:18 -572.029129 0.0086 MDMin: 38 15:55:20 -572.029141 0.0056 MDMin: 39 15:55:21 -572.029153 0.0041 MDMin: 40 15:55:22 -572.029169 0.0053 MDMin: 41 15:55:24 -572.029185 0.0078 MDMin: 42 15:55:25 -572.029195 0.0056 MDMin: 43 15:55:27 -572.029204 0.0035 MDMin: 44 15:55:27 -572.029217 0.0046 MDMin: 45 15:55:29 -572.029231 0.0071 MDMin: 46 15:55:30 -572.029240 0.0057 MDMin: 47 15:55:31 -572.029247 0.0030 MDMin: 48 15:55:33 -572.029258 0.0037 MDMin: 49 15:55:34 -572.029270 0.0064 MDMin: 50 15:55:35 -572.029278 0.0060 MDMin: 51 15:55:37 -572.029284 0.0023 MDMin: 52 15:55:39 -572.029293 0.0028 MDMin: 53 15:55:41 -572.029304 0.0054 MDMin: 54 15:55:43 -572.029311 0.0062 MDMin: 55 15:55:44 -572.029316 0.0014 MDMin: 56 15:55:45 -572.029323 0.0017 MDMin: 57 15:55:46 -572.029334 0.0039 MDMin: 58 15:55:47 -572.029342 0.0061 MDMin: 59 15:55:48 -572.029345 0.0009 Optimization terminated successfully. Current function value: 572.024462 Iterations: 15 Function evaluations: 30 Formation Energy: 0.2595085689639518 Migration Energy: 0.8918186429309571 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:55:57 -909.555853 1.3411 MDMin: 1 15:55:59 -909.675326 0.8738 MDMin: 2 15:56:02 -909.787476 0.2495 MDMin: 3 15:56:03 -909.802707 0.1524 MDMin: 4 15:56:06 -909.807947 0.0990 MDMin: 5 15:56:08 -909.811365 0.0634 MDMin: 6 15:56:10 -909.812645 0.0406 MDMin: 7 15:56:12 -909.813741 0.0244 MDMin: 8 15:56:13 -909.814781 0.0215 MDMin: 9 15:56:16 -909.814769 0.0737 MDMin: 10 15:56:18 -909.815452 0.0228 MDMin: 11 15:56:20 -909.815598 0.0388 MDMin: 12 15:56:23 -909.815815 0.0127 MDMin: 13 15:56:25 -909.815967 0.0165 MDMin: 14 15:56:26 -909.816093 0.0166 MDMin: 15 15:56:28 -909.816192 0.0123 MDMin: 16 15:56:29 -909.816284 0.0167 MDMin: 17 15:56:30 -909.816365 0.0187 MDMin: 18 15:56:31 -909.816424 0.0151 MDMin: 19 15:56:33 -909.816474 0.0111 MDMin: 20 15:56:35 -909.816530 0.0123 MDMin: 21 15:56:37 -909.816582 0.0148 MDMin: 22 15:56:39 -909.816617 0.0090 MDMin: 23 15:56:41 -909.816649 0.0087 MDMin: 24 15:56:43 -909.816686 0.0119 MDMin: 25 15:56:46 -909.816720 0.0155 MDMin: 26 15:56:48 -909.816743 0.0121 MDMin: 27 15:56:50 -909.816766 0.0082 MDMin: 28 15:56:52 -909.816793 0.0108 MDMin: 29 15:56:53 -909.816819 0.0134 MDMin: 30 15:56:55 -909.816837 0.0093 MDMin: 31 15:56:56 -909.816854 0.0060 MDMin: 32 15:56:58 -909.816875 0.0078 MDMin: 33 15:57:00 -909.816897 0.0108 MDMin: 34 15:57:01 -909.816911 0.0077 MDMin: 35 15:57:03 -909.816924 0.0052 MDMin: 36 15:57:05 -909.816942 0.0064 MDMin: 37 15:57:06 -909.816960 0.0099 MDMin: 38 15:57:07 -909.816972 0.0077 MDMin: 39 15:57:08 -909.816982 0.0043 MDMin: 40 15:57:11 -909.816997 0.0052 MDMin: 41 15:57:12 -909.817013 0.0086 MDMin: 42 15:57:14 -909.817023 0.0077 MDMin: 43 15:57:16 -909.817031 0.0032 MDMin: 44 15:57:18 -909.817043 0.0039 MDMin: 45 15:57:20 -909.817057 0.0071 MDMin: 46 15:57:21 -909.817067 0.0076 MDMin: 47 15:57:22 -909.817073 0.0022 MDMin: 48 15:57:24 -909.817083 0.0025 MDMin: 49 15:57:26 -909.817097 0.0055 MDMin: 50 15:57:27 -909.817107 0.0074 MDMin: 51 15:57:30 -909.817111 0.0013 MDMin: 52 15:57:32 -909.817120 0.0016 MDMin: 53 15:57:34 -909.817132 0.0040 MDMin: 54 15:57:35 -909.817142 0.0075 MDMin: 55 15:57:37 -909.817146 0.0011 MDMin: 56 15:57:38 -909.817153 0.0013 MDMin: 57 15:57:40 -909.817164 0.0030 MDMin: 58 15:57:42 -909.817173 0.0066 MDMin: 59 15:57:44 -909.817177 0.0015 MDMin: 60 15:57:46 -909.817182 0.0014 MDMin: 61 15:57:47 -909.817190 0.0025 MDMin: 62 15:57:48 -909.817198 0.0051 MDMin: 63 15:57:50 -909.817202 0.0023 MDMin: 64 15:57:52 -909.817206 0.0012 MDMin: 65 15:57:54 -909.817212 0.0017 MDMin: 66 15:57:55 -909.817220 0.0039 MDMin: 67 15:57:57 -909.817224 0.0034 MDMin: 68 15:57:58 -909.817227 0.0006 Optimization terminated successfully. Current function value: 909.812305 Iterations: 15 Function evaluations: 30 Formation Energy: 0.2593115024715189 Migration Energy: 0.8922247476948542 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8910194977123069, 0.25988112554375675] [6, 0.8918186429309571, 0.2595085689639518] [7, 0.8922247476948542, 0.2593115024715189] [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: [0.8910194977123069, 0.8918186429309571] Fitting Results: (array([ 0.89291637, -0.23710902]), 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: [0.8918186429309571, 0.8922247476948542] Fitting Results: (array([ 0.89291545, -0.23690937]), 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: [0.8910194977123069, 0.8918186429309571, 0.8922247476948542] Fitting Results: (array([ 0.89291596, -0.23705107]), array([3.3138105e-14]), 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: [0.25988112554375675, 0.2595085689639518] Fitting Results: (array([0.25899682, 0.11053877]), 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: [0.2595085689639518, 0.2593115024715189] Fitting Results: (array([0.25897633, 0.1149627 ]), 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: [0.25988112554375675, 0.2595085689639518, 0.2593115024715189] Fitting Results: (array([0.25898763, 0.11182287]), array([1.62702112e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8929154455610102, 5.099488391557827e-07] Vacancy Formation Energy: [0.2589763342639165, 1.1299503689388146e-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" 0.8929154455610102 "source-unit" "eV" "source-std-uncert-value" 5.099488391557827e-07 } "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" [ "hcp" ] } "host-a" { "source-value" 2.700186157759486 "source-unit" "angstrom" } "host-b" { "source-value" 2.7001861577594855 "source-unit" "angstrom" } "host-c" { "source-value" 4.398343196836111 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } } { "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" 0.2589763342639165 "source-unit" "eV" "source-std-uncert-value" 1.1299503689388146e-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" [ "hcp" ] } "host-a" { "source-value" 2.700186157759486 "source-unit" "angstrom" } "host-b" { "source-value" 2.7001861577594855 "source-unit" "angstrom" } "host-c" { "source-value" 4.398343196836111 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.659748440704677 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.700186157759486 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7001861577594855 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.398343196836111 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zn" ] } } ]