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: Au Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 fcc [4.182049587368965] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 11:45:09 -993.368588 2.1779 MDMin: 1 11:45:10 -993.693726 1.5436 MDMin: 2 11:45:10 -994.081230 0.4492 MDMin: 3 11:45:11 -994.174778 0.2132 MDMin: 4 11:45:11 -994.182865 0.1369 MDMin: 5 11:45:12 -994.195595 0.0992 MDMin: 6 11:45:12 -994.208266 0.0710 MDMin: 7 11:45:13 -994.219150 0.0500 MDMin: 8 11:45:13 -994.227291 0.0543 MDMin: 9 11:45:14 -994.231406 0.0968 MDMin: 10 11:45:14 -994.232126 0.0481 MDMin: 11 11:45:15 -994.233293 0.0236 MDMin: 12 11:45:15 -994.234622 0.0220 MDMin: 13 11:45:16 -994.236156 0.0195 MDMin: 14 11:45:16 -994.237751 0.0174 MDMin: 15 11:45:17 -994.239166 0.0356 MDMin: 16 11:45:17 -994.239849 0.0387 MDMin: 17 11:45:18 -994.240123 0.0136 MDMin: 18 11:45:18 -994.240571 0.0129 MDMin: 19 11:45:19 -994.241136 0.0120 MDMin: 20 11:45:19 -994.241781 0.0109 MDMin: 21 11:45:19 -994.242448 0.0150 MDMin: 22 11:45:20 -994.242986 0.0274 MDMin: 23 11:45:20 -994.243170 0.0097 MDMin: 24 11:45:21 -994.243358 0.0081 MDMin: 25 11:45:21 -994.243600 0.0076 MDMin: 26 11:45:22 -994.243881 0.0075 MDMin: 27 11:45:22 -994.244175 0.0098 MDMin: 28 11:45:23 -994.244402 0.0156 MDMin: 29 11:45:23 -994.244492 0.0060 MDMin: 30 11:45:23 -994.244597 0.0057 MDMin: 31 11:45:24 -994.244733 0.0052 MDMin: 32 11:45:24 -994.244891 0.0054 MDMin: 33 11:45:25 -994.245059 0.0061 MDMin: 34 11:45:25 -994.245194 0.0086 MDMin: 35 11:45:26 -994.245245 0.0044 MDMin: 36 11:45:27 -994.245297 0.0043 MDMin: 37 11:45:27 -994.245367 0.0038 MDMin: 38 11:45:28 -994.245447 0.0040 MDMin: 39 11:45:28 -994.245535 0.0039 MDMin: 40 11:45:29 -994.245613 0.0056 MDMin: 41 11:45:29 -994.245651 0.0045 MDMin: 42 11:45:29 -994.245669 0.0029 MDMin: 43 11:45:30 -994.245697 0.0029 MDMin: 44 11:45:31 -994.245734 0.0027 MDMin: 45 11:45:32 -994.245775 0.0026 MDMin: 46 11:45:33 -994.245821 0.0024 MDMin: 47 11:45:34 -994.245863 0.0035 MDMin: 48 11:45:34 -994.245888 0.0057 MDMin: 49 11:45:35 -994.245893 0.0039 MDMin: 50 11:45:36 -994.245902 0.0019 MDMin: 51 11:45:38 -994.245914 0.0018 MDMin: 52 11:45:40 -994.245928 0.0017 MDMin: 53 11:45:42 -994.245945 0.0016 MDMin: 54 11:45:45 -994.245963 0.0019 MDMin: 55 11:45:46 -994.245978 0.0040 MDMin: 56 11:45:49 -994.245988 0.0090 MDMin: 57 11:45:51 -994.245991 0.0053 MDMin: 58 11:45:53 -994.245996 0.0013 MDMin: 59 11:45:55 -994.246000 0.0013 MDMin: 60 11:45:58 -994.246006 0.0019 MDMin: 61 11:46:00 -994.246012 0.0043 MDMin: 62 11:46:01 -994.246018 0.0095 MDMin: 63 11:46:04 -994.246021 0.0033 MDMin: 64 11:46:05 -994.246022 0.0012 MDMin: 65 11:46:08 -994.246025 0.0012 MDMin: 66 11:46:10 -994.246029 0.0020 MDMin: 67 11:46:12 -994.246033 0.0044 MDMin: 68 11:46:14 -994.246036 0.0077 MDMin: 69 11:46:17 -994.246037 0.0009 Optimization terminated successfully. Current function value: 994.245244 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4845726196039095 Migration Energy: 0.39417752807696615 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:46:33 -1945.566128 2.1772 MDMin: 1 11:46:36 -1945.891067 1.5432 MDMin: 2 11:46:40 -1946.278431 0.4492 MDMin: 3 11:46:44 -1946.371928 0.2131 MDMin: 4 11:46:48 -1946.379975 0.1370 MDMin: 5 11:46:51 -1946.392662 0.0993 MDMin: 6 11:46:54 -1946.405299 0.0710 MDMin: 7 11:46:56 -1946.416188 0.0502 MDMin: 8 11:46:59 -1946.424386 0.0544 MDMin: 9 11:47:04 -1946.428570 0.0964 MDMin: 10 11:47:06 -1946.429329 0.0462 MDMin: 11 11:47:09 -1946.430531 0.0236 MDMin: 12 11:47:13 -1946.431879 0.0221 MDMin: 13 11:47:15 -1946.433427 0.0195 MDMin: 14 11:47:19 -1946.435028 0.0176 MDMin: 15 11:47:22 -1946.436436 0.0354 MDMin: 16 11:47:26 -1946.437114 0.0381 MDMin: 17 11:47:29 -1946.437408 0.0137 MDMin: 18 11:47:32 -1946.437870 0.0129 MDMin: 19 11:47:34 -1946.438451 0.0120 MDMin: 20 11:47:36 -1946.439119 0.0109 MDMin: 21 11:47:38 -1946.439819 0.0123 MDMin: 22 11:47:39 -1946.440422 0.0240 MDMin: 23 11:47:43 -1946.440672 0.0149 MDMin: 24 11:47:46 -1946.440836 0.0080 MDMin: 25 11:47:50 -1946.441065 0.0075 MDMin: 26 11:47:54 -1946.441353 0.0070 MDMin: 27 11:47:57 -1946.441681 0.0072 MDMin: 28 11:48:00 -1946.442022 0.0117 MDMin: 29 11:48:03 -1946.442274 0.0197 MDMin: 30 11:48:05 -1946.442352 0.0057 MDMin: 31 11:48:07 -1946.442475 0.0055 MDMin: 32 11:48:09 -1946.442633 0.0052 MDMin: 33 11:48:10 -1946.442820 0.0052 MDMin: 34 11:48:12 -1946.443024 0.0057 MDMin: 35 11:48:16 -1946.443216 0.0122 MDMin: 36 11:48:18 -1946.443306 0.0102 MDMin: 37 11:48:23 -1946.443337 0.0048 MDMin: 38 11:48:25 -1946.443394 0.0043 MDMin: 39 11:48:29 -1946.443471 0.0039 MDMin: 40 11:48:31 -1946.443563 0.0041 MDMin: 41 11:48:33 -1946.443667 0.0042 MDMin: 42 11:48:35 -1946.443769 0.0065 MDMin: 43 11:48:39 -1946.443835 0.0077 MDMin: 44 11:48:40 -1946.443859 0.0031 MDMin: 45 11:48:41 -1946.443898 0.0032 MDMin: 46 11:48:45 -1946.443949 0.0029 MDMin: 47 11:48:47 -1946.444009 0.0030 MDMin: 48 11:48:51 -1946.444075 0.0031 MDMin: 49 11:48:52 -1946.444140 0.0055 MDMin: 50 11:48:54 -1946.444176 0.0064 MDMin: 51 11:48:57 -1946.444187 0.0029 MDMin: 52 11:49:00 -1946.444207 0.0025 MDMin: 53 11:49:03 -1946.444233 0.0022 MDMin: 54 11:49:05 -1946.444264 0.0024 MDMin: 55 11:49:06 -1946.444299 0.0025 MDMin: 56 11:49:07 -1946.444332 0.0039 MDMin: 57 11:49:08 -1946.444355 0.0049 MDMin: 58 11:49:10 -1946.444365 0.0019 MDMin: 59 11:49:11 -1946.444379 0.0018 MDMin: 60 11:49:12 -1946.444396 0.0017 MDMin: 61 11:49:12 -1946.444417 0.0017 MDMin: 62 11:49:14 -1946.444440 0.0033 MDMin: 63 11:49:15 -1946.444461 0.0125 MDMin: 64 11:49:17 -1946.444469 0.0079 MDMin: 65 11:49:18 -1946.444472 0.0014 MDMin: 66 11:49:19 -1946.444478 0.0014 MDMin: 67 11:49:21 -1946.444487 0.0013 MDMin: 68 11:49:24 -1946.444498 0.0025 MDMin: 69 11:49:25 -1946.444509 0.0068 MDMin: 70 11:49:27 -1946.444518 0.0134 MDMin: 71 11:49:28 -1946.444521 0.0028 MDMin: 72 11:49:29 -1946.444525 0.0022 MDMin: 73 11:49:29 -1946.444531 0.0029 MDMin: 74 11:49:30 -1946.444537 0.0050 MDMin: 75 11:49:31 -1946.444543 0.0073 MDMin: 76 11:49:31 -1946.444546 0.0032 MDMin: 77 11:49:32 -1946.444549 0.0018 MDMin: 78 11:49:34 -1946.444553 0.0020 MDMin: 79 11:49:36 -1946.444558 0.0032 MDMin: 80 11:49:38 -1946.444563 0.0055 MDMin: 81 11:49:40 -1946.444566 0.0049 MDMin: 82 11:49:42 -1946.444568 0.0014 MDMin: 83 11:49:43 -1946.444571 0.0011 MDMin: 84 11:49:45 -1946.444574 0.0016 MDMin: 85 11:49:47 -1946.444578 0.0031 MDMin: 86 11:49:48 -1946.444582 0.0056 MDMin: 87 11:49:49 -1946.444584 0.0027 MDMin: 88 11:49:50 -1946.444585 0.0011 MDMin: 89 11:49:51 -1946.444588 0.0010 MDMin: 90 11:49:52 -1946.444590 0.0016 MDMin: 91 11:49:52 -1946.444593 0.0032 MDMin: 92 11:49:53 -1946.444596 0.0050 MDMin: 93 11:49:54 -1946.444597 0.0011 MDMin: 94 11:49:55 -1946.444598 0.0007 Optimization terminated successfully. Current function value: 1946.443817 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4845724728033929 Migration Energy: 0.392682457854562 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:50:04 -3366.056816 2.1773 MDMin: 1 11:50:05 -3366.381770 1.5432 MDMin: 2 11:50:06 -3366.769157 0.4492 MDMin: 3 11:50:07 -3366.862665 0.2131 MDMin: 4 11:50:07 -3366.870720 0.1369 MDMin: 5 11:50:08 -3366.883410 0.0993 MDMin: 6 11:50:09 -3366.896045 0.0710 MDMin: 7 11:50:11 -3366.906923 0.0501 MDMin: 8 11:50:12 -3366.915112 0.0543 MDMin: 9 11:50:14 -3366.919300 0.0964 MDMin: 10 11:50:15 -3366.920066 0.0458 MDMin: 11 11:50:16 -3366.921277 0.0236 MDMin: 12 11:50:17 -3366.922632 0.0221 MDMin: 13 11:50:18 -3366.924186 0.0195 MDMin: 14 11:50:19 -3366.925792 0.0176 MDMin: 15 11:50:20 -3366.927199 0.0351 MDMin: 16 11:50:22 -3366.927869 0.0370 MDMin: 17 11:50:23 -3366.928167 0.0137 MDMin: 18 11:50:23 -3366.928630 0.0130 MDMin: 19 11:50:24 -3366.929214 0.0120 MDMin: 20 11:50:24 -3366.929883 0.0109 MDMin: 21 11:50:25 -3366.930583 0.0116 MDMin: 22 11:50:26 -3366.931180 0.0218 MDMin: 23 11:50:27 -3366.931418 0.0122 MDMin: 24 11:50:28 -3366.931588 0.0080 MDMin: 25 11:50:30 -3366.931822 0.0076 MDMin: 26 11:50:31 -3366.932114 0.0070 MDMin: 27 11:50:32 -3366.932446 0.0070 MDMin: 28 11:50:33 -3366.932790 0.0125 MDMin: 29 11:50:34 -3366.933039 0.0213 MDMin: 30 11:50:35 -3366.933115 0.0057 MDMin: 31 11:50:36 -3366.933240 0.0056 MDMin: 32 11:50:38 -3366.933400 0.0052 MDMin: 33 11:50:39 -3366.933589 0.0052 MDMin: 34 11:50:39 -3366.933794 0.0062 MDMin: 35 11:50:40 -3366.933975 0.0131 MDMin: 36 11:50:41 -3366.934053 0.0061 MDMin: 37 11:50:42 -3366.934109 0.0044 MDMin: 38 11:50:42 -3366.934188 0.0041 MDMin: 39 11:50:43 -3366.934288 0.0041 MDMin: 40 11:50:44 -3366.934407 0.0037 MDMin: 41 11:50:45 -3366.934538 0.0042 MDMin: 42 11:50:45 -3366.934658 0.0066 MDMin: 43 11:50:46 -3366.934713 0.0043 MDMin: 44 11:50:47 -3366.934741 0.0033 MDMin: 45 11:50:48 -3366.934785 0.0032 MDMin: 46 11:50:49 -3366.934844 0.0031 MDMin: 47 11:50:49 -3366.934916 0.0029 MDMin: 48 11:50:50 -3366.934998 0.0030 MDMin: 49 11:50:51 -3366.935084 0.0033 MDMin: 50 11:50:51 -3366.935151 0.0056 MDMin: 51 11:50:52 -3366.935174 0.0026 MDMin: 52 11:50:53 -3366.935203 0.0024 MDMin: 53 11:50:54 -3366.935241 0.0024 MDMin: 54 11:50:55 -3366.935287 0.0022 MDMin: 55 11:50:56 -3366.935337 0.0024 MDMin: 56 11:50:57 -3366.935384 0.0035 MDMin: 57 11:50:58 -3366.935411 0.0031 MDMin: 58 11:50:59 -3366.935422 0.0021 MDMin: 59 11:51:00 -3366.935440 0.0019 MDMin: 60 11:51:01 -3366.935463 0.0019 MDMin: 61 11:51:01 -3366.935492 0.0018 MDMin: 62 11:51:02 -3366.935524 0.0019 MDMin: 63 11:51:03 -3366.935557 0.0034 MDMin: 64 11:51:04 -3366.935578 0.0067 MDMin: 65 11:51:05 -3366.935584 0.0017 MDMin: 66 11:51:06 -3366.935596 0.0015 MDMin: 67 11:51:07 -3366.935611 0.0016 MDMin: 68 11:51:08 -3366.935630 0.0015 MDMin: 69 11:51:09 -3366.935651 0.0024 MDMin: 70 11:51:10 -3366.935671 0.0069 MDMin: 71 11:51:11 -3366.935681 0.0077 MDMin: 72 11:51:11 -3366.935686 0.0013 MDMin: 73 11:51:12 -3366.935694 0.0013 MDMin: 74 11:51:13 -3366.935705 0.0013 MDMin: 75 11:51:13 -3366.935718 0.0019 MDMin: 76 11:51:14 -3366.935733 0.0055 MDMin: 77 11:51:14 -3366.935746 0.0142 MDMin: 78 11:51:15 -3366.935750 0.0011 MDMin: 79 11:51:15 -3366.935756 0.0011 MDMin: 80 11:51:16 -3366.935763 0.0011 MDMin: 81 11:51:16 -3366.935773 0.0014 MDMin: 82 11:51:17 -3366.935784 0.0039 MDMin: 83 11:51:18 -3366.935795 0.0112 MDMin: 84 11:51:18 -3366.935799 0.0058 MDMin: 85 11:51:19 -3366.935801 0.0010 Optimization terminated successfully. Current function value: 3366.935020 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4845829998375848 Migration Energy: 0.3921901395988243 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.39417752807696615, 0.4845726196039095] [5, 0.392682457854562, 0.4845724728033929] [6, 0.3921901395988243, 0.4845829998375848] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.39417752807696615, 0.392682457854562] Fitting Results: (array([0.39111386, 0.19607478]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.392682457854562, 0.3921901395988243] Fitting Results: (array([0.39151388, 0.14607245]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.39417752807696615, 0.392682457854562, 0.3921901395988243] Fitting Results: (array([0.39128979, 0.18335929]), array([8.67266725e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.4845726196039095, 0.4845724728033929] Fitting Results: (array([4.84572319e-01, 1.92525268e-05]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4845724728033929, 0.4845829998375848] Fitting Results: (array([ 0.48459746, -0.00312341]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4845726196039095, 0.4845724728033929, 0.4845829998375848] Fitting Results: (array([ 0.48458338, -0.00077992]), array([3.42583509e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.39151387825852546, 0.00022408605278229077] Vacancy Formation Energy: [0.48459746004938686, 1.4083860398916848e-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" 0.39151387825852546 "source-unit" "eV" "source-std-uncert-value" 0.00022408605278229077 } "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" [ "fcc" ] } "host-a" { "source-value" 4.182049587368965 "source-unit" "angstrom" } "host-b" { "source-value" 4.182049587368965 "source-unit" "angstrom" } "host-c" { "source-value" 4.182049587368965 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } } { "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" 0.48459746004938686 "source-unit" "eV" "source-std-uncert-value" 1.4083860398916848e-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" [ "fcc" ] } "host-a" { "source-value" 4.182049587368965 "source-unit" "angstrom" } "host-b" { "source-value" 4.182049587368965 "source-unit" "angstrom" } "host-c" { "source-value" 4.182049587368965 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.609788149573504 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.182049587368965 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.182049587368965 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.182049587368965 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Au" ] } } ]