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_Erhart_Juslin_Goy_Nordlund_Mueller_Albe_ZnO__MO_616776018688_001 hcp [2.66489585331, 4.54744890827] 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 22:16:59 -325.154880 1.4371 MDMin: 1 22:16:59 -325.291811 0.9340 MDMin: 2 22:16:59 -325.429164 0.2933 MDMin: 3 22:16:59 -325.458011 0.1970 MDMin: 4 22:16:59 -325.469815 0.0900 MDMin: 5 22:17:00 -325.474622 0.0717 MDMin: 6 22:17:00 -325.478933 0.0699 MDMin: 7 22:17:00 -325.481158 0.0944 MDMin: 8 22:17:00 -325.483615 0.0331 MDMin: 9 22:17:00 -325.485218 0.0334 MDMin: 10 22:17:00 -325.486984 0.0753 MDMin: 11 22:17:01 -325.487841 0.1050 MDMin: 12 22:17:01 -325.488074 0.0329 MDMin: 13 22:17:01 -325.488766 0.0469 MDMin: 14 22:17:01 -325.489254 0.0522 MDMin: 15 22:17:01 -325.489520 0.0199 MDMin: 16 22:17:01 -325.489871 0.0199 MDMin: 17 22:17:02 -325.490292 0.0326 MDMin: 18 22:17:02 -325.490589 0.0425 MDMin: 19 22:17:02 -325.490732 0.0126 MDMin: 20 22:17:02 -325.490953 0.0149 MDMin: 21 22:17:02 -325.491241 0.0210 MDMin: 22 22:17:02 -325.491458 0.0369 MDMin: 23 22:17:02 -325.491539 0.0093 MDMin: 24 22:17:03 -325.491683 0.0101 MDMin: 25 22:17:03 -325.491886 0.0138 MDMin: 26 22:17:03 -325.492060 0.0319 MDMin: 27 22:17:03 -325.492115 0.0101 MDMin: 28 22:17:03 -325.492195 0.0100 MDMin: 29 22:17:03 -325.492315 0.0204 MDMin: 30 22:17:04 -325.492427 0.0451 MDMin: 31 22:17:04 -325.492473 0.0196 MDMin: 32 22:17:04 -325.492521 0.0107 MDMin: 33 22:17:04 -325.492599 0.0167 MDMin: 34 22:17:04 -325.492687 0.0364 MDMin: 35 22:17:05 -325.492735 0.0324 MDMin: 36 22:17:05 -325.492763 0.0046 MDMin: 37 22:17:05 -325.492820 0.0059 MDMin: 38 22:17:05 -325.492904 0.0152 MDMin: 39 22:17:06 -325.492984 0.0449 MDMin: 40 22:17:06 -325.493009 0.0137 MDMin: 41 22:17:06 -325.493033 0.0051 MDMin: 42 22:17:07 -325.493079 0.0077 MDMin: 43 22:17:07 -325.493140 0.0205 MDMin: 44 22:17:07 -325.493183 0.0373 MDMin: 45 22:17:07 -325.493197 0.0027 MDMin: 46 22:17:07 -325.493233 0.0034 MDMin: 47 22:17:07 -325.493286 0.0091 MDMin: 48 22:17:08 -325.493342 0.0327 MDMin: 49 22:17:08 -325.493360 0.0187 MDMin: 50 22:17:08 -325.493368 0.0053 MDMin: 51 22:17:08 -325.493393 0.0070 MDMin: 52 22:17:08 -325.493426 0.0156 MDMin: 53 22:17:09 -325.493450 0.0234 MDMin: 54 22:17:09 -325.493460 0.0025 MDMin: 55 22:17:09 -325.493481 0.0031 MDMin: 56 22:17:09 -325.493512 0.0076 MDMin: 57 22:17:10 -325.493545 0.0233 MDMin: 58 22:17:10 -325.493557 0.0122 MDMin: 59 22:17:10 -325.493564 0.0015 MDMin: 60 22:17:10 -325.493582 0.0016 MDMin: 61 22:17:11 -325.493609 0.0032 MDMin: 62 22:17:11 -325.493643 0.0128 MDMin: 63 22:17:11 -325.493663 0.0288 MDMin: 64 22:17:11 -325.493667 0.0082 MDMin: 65 22:17:11 -325.493683 0.0148 MDMin: 66 22:17:12 -325.493691 0.0060 MDMin: 67 22:17:12 -325.493700 0.0040 MDMin: 68 22:17:12 -325.493713 0.0062 MDMin: 69 22:17:13 -325.493728 0.0116 MDMin: 70 22:17:13 -325.493737 0.0083 MDMin: 71 22:17:13 -325.493743 0.0029 MDMin: 72 22:17:13 -325.493754 0.0038 MDMin: 73 22:17:13 -325.493769 0.0081 MDMin: 74 22:17:14 -325.493780 0.0117 MDMin: 75 22:17:14 -325.493784 0.0015 MDMin: 76 22:17:14 -325.493794 0.0018 MDMin: 77 22:17:14 -325.493809 0.0044 MDMin: 78 22:17:14 -325.493824 0.0121 MDMin: 79 22:17:15 -325.493829 0.0050 MDMin: 80 22:17:15 -325.493834 0.0011 MDMin: 81 22:17:15 -325.493843 0.0015 MDMin: 82 22:17:15 -325.493857 0.0039 MDMin: 83 22:17:16 -325.493871 0.0113 MDMin: 84 22:17:16 -325.493875 0.0030 MDMin: 85 22:17:16 -325.493880 0.0015 MDMin: 86 22:17:17 -325.493889 0.0022 MDMin: 87 22:17:17 -325.493900 0.0057 MDMin: 88 22:17:17 -325.493908 0.0080 MDMin: 89 22:17:17 -325.493911 0.0009 Optimization terminated successfully. Current function value: 325.485796 Iterations: 16 Function evaluations: 32 Formation Energy: 0.282841975399 Migration Energy: 0.819304850074 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:17:22 -563.864113 1.4424 MDMin: 1 22:17:22 -564.001927 0.9381 MDMin: 2 22:17:23 -564.140297 0.2943 MDMin: 3 22:17:23 -564.169108 0.1982 MDMin: 4 22:17:24 -564.180714 0.0927 MDMin: 5 22:17:24 -564.185379 0.0725 MDMin: 6 22:17:25 -564.189512 0.0674 MDMin: 7 22:17:25 -564.191743 0.0832 MDMin: 8 22:17:25 -564.193935 0.0329 MDMin: 9 22:17:26 -564.195654 0.0295 MDMin: 10 22:17:26 -564.197661 0.0489 MDMin: 11 22:17:26 -564.198772 0.1040 MDMin: 12 22:17:27 -564.199024 0.0321 MDMin: 13 22:17:27 -564.199759 0.0531 MDMin: 14 22:17:27 -564.200109 0.0250 MDMin: 15 22:17:28 -564.200405 0.0154 MDMin: 16 22:17:28 -564.200832 0.0182 MDMin: 17 22:17:29 -564.201262 0.0296 MDMin: 18 22:17:29 -564.201481 0.0238 MDMin: 19 22:17:29 -564.201629 0.0092 MDMin: 20 22:17:30 -564.201886 0.0103 MDMin: 21 22:17:30 -564.202203 0.0169 MDMin: 22 22:17:31 -564.202395 0.0262 MDMin: 23 22:17:31 -564.202464 0.0062 MDMin: 24 22:17:31 -564.202638 0.0061 MDMin: 25 22:17:32 -564.202884 0.0092 MDMin: 26 22:17:32 -564.203133 0.0263 MDMin: 27 22:17:32 -564.203203 0.0193 MDMin: 28 22:17:33 -564.203233 0.0067 MDMin: 29 22:17:33 -564.203328 0.0080 MDMin: 30 22:17:34 -564.203437 0.0157 MDMin: 31 22:17:34 -564.203499 0.0145 MDMin: 32 22:17:34 -564.203532 0.0039 MDMin: 33 22:17:35 -564.203602 0.0041 MDMin: 34 22:17:36 -564.203703 0.0073 MDMin: 35 22:17:36 -564.203794 0.0203 MDMin: 36 22:17:37 -564.203820 0.0047 MDMin: 37 22:17:38 -564.203856 0.0038 MDMin: 38 22:17:38 -564.203915 0.0048 MDMin: 39 22:17:39 -564.203979 0.0093 MDMin: 40 22:17:39 -564.204010 0.0068 MDMin: 41 22:17:40 -564.204029 0.0025 MDMin: 42 22:17:41 -564.204070 0.0027 MDMin: 43 22:17:41 -564.204131 0.0066 MDMin: 44 22:17:42 -564.204185 0.0195 MDMin: 45 22:17:42 -564.204201 0.0039 MDMin: 46 22:17:43 -564.204224 0.0033 MDMin: 47 22:17:44 -564.204262 0.0056 MDMin: 48 22:17:44 -564.204302 0.0130 MDMin: 49 22:17:45 -564.204321 0.0076 MDMin: 50 22:17:46 -564.204335 0.0020 MDMin: 51 22:17:47 -564.204363 0.0026 MDMin: 52 22:17:47 -564.204403 0.0062 MDMin: 53 22:17:48 -564.204436 0.0143 MDMin: 54 22:17:48 -564.204447 0.0018 MDMin: 55 22:17:49 -564.204468 0.0020 MDMin: 56 22:17:49 -564.204501 0.0041 MDMin: 57 22:17:50 -564.204535 0.0118 MDMin: 58 22:17:51 -564.204548 0.0053 MDMin: 59 22:17:51 -564.204557 0.0013 MDMin: 60 22:17:52 -564.204578 0.0015 MDMin: 61 22:17:52 -564.204610 0.0030 MDMin: 62 22:17:53 -564.204645 0.0100 MDMin: 63 22:17:54 -564.204658 0.0072 MDMin: 64 22:17:54 -564.204663 0.0020 MDMin: 65 22:17:55 -564.204680 0.0026 MDMin: 66 22:17:55 -564.204703 0.0059 MDMin: 67 22:17:56 -564.204717 0.0071 MDMin: 68 22:17:56 -564.204725 0.0011 MDMin: 69 22:17:57 -564.204740 0.0013 MDMin: 70 22:17:58 -564.204763 0.0029 MDMin: 71 22:17:58 -564.204787 0.0083 MDMin: 72 22:17:59 -564.204795 0.0037 MDMin: 73 22:17:59 -564.204801 0.0010 Optimization terminated successfully. Current function value: 564.196735 Iterations: 15 Function evaluations: 30 Formation Energy: 0.282013823999 Migration Energy: 0.820060211504 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:18:06 -897.009157 1.4448 MDMin: 1 22:18:06 -897.147455 0.9399 MDMin: 2 22:18:07 -897.286401 0.2948 MDMin: 3 22:18:08 -897.315274 0.1988 MDMin: 4 22:18:09 -897.326888 0.0931 MDMin: 5 22:18:10 -897.331478 0.0724 MDMin: 6 22:18:10 -897.335567 0.0675 MDMin: 7 22:18:11 -897.337757 0.0868 MDMin: 8 22:18:12 -897.339960 0.0327 MDMin: 9 22:18:13 -897.341660 0.0308 MDMin: 10 22:18:14 -897.343634 0.0514 MDMin: 11 22:18:15 -897.344694 0.0900 MDMin: 12 22:18:16 -897.344928 0.0320 MDMin: 13 22:18:17 -897.345677 0.0461 MDMin: 14 22:18:17 -897.346057 0.0268 MDMin: 15 22:18:18 -897.346366 0.0172 MDMin: 16 22:18:19 -897.346812 0.0196 MDMin: 17 22:18:20 -897.347279 0.0326 MDMin: 18 22:18:21 -897.347531 0.0270 MDMin: 19 22:18:21 -897.347686 0.0099 MDMin: 20 22:18:22 -897.347959 0.0106 MDMin: 21 22:18:23 -897.348310 0.0184 MDMin: 22 22:18:23 -897.348546 0.0310 MDMin: 23 22:18:24 -897.348620 0.0062 MDMin: 24 22:18:25 -897.348801 0.0061 MDMin: 25 22:18:26 -897.349053 0.0111 MDMin: 26 22:18:27 -897.349298 0.0397 MDMin: 27 22:18:28 -897.349362 0.0202 MDMin: 28 22:18:29 -897.349393 0.0061 MDMin: 29 22:18:30 -897.349486 0.0073 MDMin: 30 22:18:30 -897.349608 0.0176 MDMin: 31 22:18:31 -897.349693 0.0277 MDMin: 32 22:18:32 -897.349725 0.0032 MDMin: 33 22:18:33 -897.349794 0.0036 MDMin: 34 22:18:33 -897.349897 0.0062 MDMin: 35 22:18:34 -897.350012 0.0222 MDMin: 36 22:18:35 -897.350055 0.0211 MDMin: 37 22:18:36 -897.350070 0.0070 MDMin: 38 22:18:38 -897.350119 0.0096 MDMin: 39 22:18:39 -897.350166 0.0132 MDMin: 40 22:18:40 -897.350195 0.0078 MDMin: 41 22:18:40 -897.350223 0.0048 MDMin: 42 22:18:41 -897.350261 0.0063 MDMin: 43 22:18:42 -897.350300 0.0119 MDMin: 44 22:18:42 -897.350326 0.0109 MDMin: 45 22:18:43 -897.350347 0.0066 MDMin: 46 22:18:44 -897.350377 0.0085 MDMin: 47 22:18:45 -897.350412 0.0148 MDMin: 48 22:18:46 -897.350436 0.0146 MDMin: 49 22:18:46 -897.350453 0.0059 MDMin: 50 22:18:47 -897.350478 0.0068 MDMin: 51 22:18:48 -897.350510 0.0124 MDMin: 52 22:18:49 -897.350535 0.0154 MDMin: 53 22:18:50 -897.350548 0.0045 MDMin: 54 22:18:51 -897.350570 0.0049 MDMin: 55 22:18:52 -897.350600 0.0098 MDMin: 56 22:18:53 -897.350625 0.0160 MDMin: 57 22:18:53 -897.350637 0.0047 MDMin: 58 22:18:54 -897.350655 0.0045 MDMin: 59 22:18:55 -897.350681 0.0084 MDMin: 60 22:18:56 -897.350705 0.0151 MDMin: 61 22:18:57 -897.350717 0.0061 MDMin: 62 22:18:57 -897.350731 0.0042 MDMin: 63 22:18:58 -897.350752 0.0066 MDMin: 64 22:18:59 -897.350775 0.0123 MDMin: 65 22:19:01 -897.350788 0.0087 MDMin: 66 22:19:02 -897.350799 0.0034 MDMin: 67 22:19:02 -897.350816 0.0044 MDMin: 68 22:19:03 -897.350838 0.0093 MDMin: 69 22:19:03 -897.350855 0.0121 MDMin: 70 22:19:04 -897.350863 0.0023 MDMin: 71 22:19:05 -897.350878 0.0026 MDMin: 72 22:19:05 -897.350900 0.0062 MDMin: 73 22:19:06 -897.350921 0.0136 MDMin: 74 22:19:06 -897.350929 0.0040 MDMin: 75 22:19:07 -897.350940 0.0026 MDMin: 76 22:19:07 -897.350957 0.0047 MDMin: 77 22:19:08 -897.350976 0.0098 MDMin: 78 22:19:09 -897.350986 0.0076 MDMin: 79 22:19:10 -897.350993 0.0016 MDMin: 80 22:19:11 -897.351007 0.0023 MDMin: 81 22:19:12 -897.351026 0.0055 MDMin: 82 22:19:13 -897.351044 0.0121 MDMin: 83 22:19:14 -897.351050 0.0023 MDMin: 84 22:19:15 -897.351060 0.0022 MDMin: 85 22:19:16 -897.351076 0.0042 MDMin: 86 22:19:16 -897.351092 0.0095 MDMin: 87 22:19:17 -897.351100 0.0051 MDMin: 88 22:19:17 -897.351107 0.0017 MDMin: 89 22:19:18 -897.351119 0.0023 MDMin: 90 22:19:18 -897.351135 0.0057 MDMin: 91 22:19:19 -897.351148 0.0096 MDMin: 92 22:19:19 -897.351153 0.0010 Optimization terminated successfully. Current function value: 897.342958 Iterations: 15 Function evaluations: 30 Formation Energy: 0.281576126733 Migration Energy: 0.820208774013 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8193048500736495, 0.28284197539943534] [6, 0.8200602115042557, 0.2820138239985681] [7, 0.8202087740130537, 0.2815761267329435] [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: [0.8193048500736495, 0.8200602115042557] Fitting Results: (array([ 0.8210978 , -0.22411823]), 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: [0.8200602115042557, 0.8202087740130537] Fitting Results: (array([ 0.82046145, -0.08666692]), 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: [0.8193048500736495, 0.8200602115042557, 0.8202087740130537] Fitting Results: (array([ 0.82081252, -0.18422106]), array([1.57063211e-08]), 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: [0.28284197539943534, 0.2820138239985681] Fitting Results: (array([0.28087625, 0.24571525]), 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: [0.2820138239985681, 0.2815761267329435] Fitting Results: (array([0.2808317 , 0.25533949]), 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: [0.28284197539943534, 0.2820138239985681, 0.2815761267329435] Fitting Results: (array([0.28085628, 0.24850882]), array([7.70033122e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8204614472563636, 0.00035319909710867695] Vacancy Formation Energy: [0.28083169673786557, 3.677560272490142e-05] FIRE Uncertainty: 2.73526873116e-05 [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" 0.8204614472563636 "source-unit" "eV" "source-std-uncert-value" 0.00035319909710867695 } "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" 2.66489585331 "source-unit" "angstrom" } "host-b" { "source-value" 2.66489585331 "source-unit" "angstrom" } "host-c" { "source-value" 4.54744890827 "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" 0.28083169673786557 "source-unit" "eV" "source-std-uncert-value" 3.677560272490142e-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" 2.66489585331 "source-unit" "angstrom" } "host-b" { "source-value" 2.66489585331 "source-unit" "angstrom" } "host-c" { "source-value" 4.54744890827 "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" -2.623196330956595 "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" 2.66489585331 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.66489585331 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.54744890827 "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" ] } } ]