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: Cu SNAP_LiHuChen_2018_Cu__MO_529419924683_000 fcc [3.6336620748043056] 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 12:00:14 -1043.099607 1.4903 MDMin: 1 12:00:16 -1043.261341 1.1265 MDMin: 2 12:00:19 -1043.488352 0.3937 MDMin: 3 12:00:22 -1043.572810 0.1476 MDMin: 4 12:00:26 -1043.597062 0.1968 MDMin: 5 12:00:28 -1043.604829 0.0683 MDMin: 6 12:00:29 -1043.611171 0.0910 MDMin: 7 12:00:33 -1043.616088 0.1801 MDMin: 8 12:00:36 -1043.617939 0.1731 MDMin: 9 12:00:39 -1043.618740 0.0436 MDMin: 10 12:00:41 -1043.620118 0.0318 MDMin: 11 12:00:43 -1043.621729 0.0440 MDMin: 12 12:00:45 -1043.623242 0.0590 MDMin: 13 12:00:48 -1043.624145 0.0497 MDMin: 14 12:00:51 -1043.624616 0.0269 MDMin: 15 12:00:52 -1043.625240 0.0305 MDMin: 16 12:00:54 -1043.625951 0.0391 MDMin: 17 12:00:56 -1043.626563 0.0594 MDMin: 18 12:01:00 -1043.626884 0.0311 MDMin: 19 12:01:02 -1043.627173 0.0144 MDMin: 20 12:01:04 -1043.627545 0.0164 MDMin: 21 12:01:06 -1043.627973 0.0242 MDMin: 22 12:01:08 -1043.628351 0.0416 MDMin: 23 12:01:10 -1043.628540 0.0240 MDMin: 24 12:01:13 -1043.628687 0.0089 MDMin: 25 12:01:15 -1043.628885 0.0082 MDMin: 26 12:01:17 -1043.629127 0.0127 MDMin: 27 12:01:19 -1043.629368 0.0255 MDMin: 28 12:01:20 -1043.629504 0.0265 MDMin: 29 12:01:23 -1043.629558 0.0059 MDMin: 30 12:01:26 -1043.629658 0.0057 MDMin: 31 12:01:27 -1043.629789 0.0051 MDMin: 32 12:01:28 -1043.629940 0.0087 MDMin: 33 12:01:31 -1043.630077 0.0246 MDMin: 34 12:01:34 -1043.630120 0.0112 MDMin: 35 12:01:36 -1043.630145 0.0038 MDMin: 36 12:01:39 -1043.630190 0.0035 MDMin: 37 12:01:41 -1043.630251 0.0033 MDMin: 38 12:01:44 -1043.630322 0.0035 MDMin: 39 12:01:46 -1043.630397 0.0107 MDMin: 40 12:01:48 -1043.630437 0.0203 MDMin: 41 12:01:50 -1043.630442 0.0126 MDMin: 42 12:01:53 -1043.630458 0.0038 MDMin: 43 12:01:55 -1043.630474 0.0021 MDMin: 44 12:01:58 -1043.630496 0.0019 MDMin: 45 12:02:00 -1043.630523 0.0032 MDMin: 46 12:02:03 -1043.630550 0.0067 MDMin: 47 12:02:06 -1043.630563 0.0053 MDMin: 48 12:02:09 -1043.630570 0.0015 MDMin: 49 12:02:11 -1043.630582 0.0014 MDMin: 50 12:02:13 -1043.630598 0.0013 MDMin: 51 12:02:16 -1043.630618 0.0016 MDMin: 52 12:02:19 -1043.630638 0.0048 MDMin: 53 12:02:22 -1043.630648 0.0058 MDMin: 54 12:02:25 -1043.630650 0.0036 MDMin: 55 12:02:28 -1043.630655 0.0010 Optimization terminated successfully. Current function value: 1043.622529 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3674109042656255 Migration Energy: 0.9044371002955813 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:02:46 -2043.874775 1.4955 MDMin: 1 12:02:52 -2044.037520 1.1299 MDMin: 2 12:02:56 -2044.265548 0.3942 MDMin: 3 12:03:01 -2044.350135 0.1480 MDMin: 4 12:03:08 -2044.374294 0.1971 MDMin: 5 12:03:13 -2044.381892 0.0682 MDMin: 6 12:03:17 -2044.388004 0.0908 MDMin: 7 12:03:21 -2044.392551 0.1801 MDMin: 8 12:03:26 -2044.394094 0.1513 MDMin: 9 12:03:32 -2044.394839 0.0416 MDMin: 10 12:03:35 -2044.396052 0.0304 MDMin: 11 12:03:38 -2044.397469 0.0456 MDMin: 12 12:03:44 -2044.398790 0.0684 MDMin: 13 12:03:48 -2044.399564 0.0531 MDMin: 14 12:03:52 -2044.400018 0.0175 MDMin: 15 12:03:54 -2044.400638 0.0177 MDMin: 16 12:03:57 -2044.401401 0.0252 MDMin: 17 12:04:00 -2044.402163 0.0616 MDMin: 18 12:04:04 -2044.402572 0.0607 MDMin: 19 12:04:06 -2044.402740 0.0112 MDMin: 20 12:04:10 -2044.403072 0.0103 MDMin: 21 12:04:15 -2044.403517 0.0111 MDMin: 22 12:04:18 -2044.404028 0.0281 MDMin: 23 12:04:22 -2044.404441 0.0567 MDMin: 24 12:04:25 -2044.404564 0.0081 MDMin: 25 12:04:29 -2044.404768 0.0075 MDMin: 26 12:04:33 -2044.405049 0.0074 MDMin: 27 12:04:37 -2044.405388 0.0064 MDMin: 28 12:04:42 -2044.405746 0.0164 MDMin: 29 12:04:46 -2044.405979 0.0360 MDMin: 30 12:04:52 -2044.406019 0.0143 MDMin: 31 12:04:56 -2044.406126 0.0098 MDMin: 32 12:04:59 -2044.406237 0.0077 MDMin: 33 12:05:04 -2044.406366 0.0097 MDMin: 34 12:05:10 -2044.406498 0.0137 MDMin: 35 12:05:14 -2044.406601 0.0149 MDMin: 36 12:05:19 -2044.406669 0.0070 MDMin: 37 12:05:22 -2044.406742 0.0056 MDMin: 38 12:05:28 -2044.406831 0.0065 MDMin: 39 12:05:32 -2044.406925 0.0113 MDMin: 40 12:05:34 -2044.407001 0.0143 MDMin: 41 12:05:37 -2044.407046 0.0071 MDMin: 42 12:05:39 -2044.407096 0.0048 MDMin: 43 12:05:43 -2044.407159 0.0062 MDMin: 44 12:05:46 -2044.407227 0.0100 MDMin: 45 12:05:49 -2044.407284 0.0143 MDMin: 46 12:05:52 -2044.407316 0.0063 MDMin: 47 12:05:55 -2044.407349 0.0040 MDMin: 48 12:05:57 -2044.407392 0.0045 MDMin: 49 12:06:01 -2044.407441 0.0077 MDMin: 50 12:06:02 -2044.407485 0.0122 MDMin: 51 12:06:06 -2044.407508 0.0064 MDMin: 52 12:06:10 -2044.407530 0.0030 MDMin: 53 12:06:13 -2044.407558 0.0031 MDMin: 54 12:06:16 -2044.407592 0.0049 MDMin: 55 12:06:19 -2044.407626 0.0088 MDMin: 56 12:06:24 -2044.407647 0.0074 MDMin: 57 12:06:28 -2044.407659 0.0017 MDMin: 58 12:06:32 -2044.407677 0.0017 MDMin: 59 12:06:35 -2044.407702 0.0020 MDMin: 60 12:06:37 -2044.407730 0.0044 MDMin: 61 12:06:40 -2044.407754 0.0087 MDMin: 62 12:06:44 -2044.407762 0.0014 MDMin: 63 12:06:48 -2044.407773 0.0013 MDMin: 64 12:06:49 -2044.407790 0.0013 MDMin: 65 12:06:51 -2044.407809 0.0022 MDMin: 66 12:06:53 -2044.407829 0.0053 MDMin: 67 12:06:55 -2044.407837 0.0036 MDMin: 68 12:06:58 -2044.407842 0.0010 Optimization terminated successfully. Current function value: 2044.399676 Iterations: 16 Function evaluations: 32 Formation Energy: 1.3672872183385607 Migration Energy: 0.9047785486986868 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:07:13 -3536.837723 1.4957 MDMin: 1 12:07:18 -3537.000495 1.1299 MDMin: 2 12:07:23 -3537.228547 0.3941 MDMin: 3 12:07:27 -3537.313103 0.1479 MDMin: 4 12:07:32 -3537.337227 0.1970 MDMin: 5 12:07:36 -3537.344810 0.0683 MDMin: 6 12:07:43 -3537.350912 0.0907 MDMin: 7 12:07:49 -3537.355426 0.1803 MDMin: 8 12:07:53 -3537.356921 0.1486 MDMin: 9 12:07:58 -3537.357643 0.0409 MDMin: 10 12:08:01 -3537.358815 0.0299 MDMin: 11 12:08:03 -3537.360169 0.0452 MDMin: 12 12:08:06 -3537.361405 0.0676 MDMin: 13 12:08:10 -3537.362096 0.0493 MDMin: 14 12:08:15 -3537.362506 0.0169 MDMin: 15 12:08:20 -3537.363072 0.0170 MDMin: 16 12:08:24 -3537.363763 0.0239 MDMin: 17 12:08:29 -3537.364448 0.0592 MDMin: 18 12:08:32 -3537.364804 0.0560 MDMin: 19 12:08:36 -3537.364951 0.0104 MDMin: 20 12:08:40 -3537.365245 0.0095 MDMin: 21 12:08:45 -3537.365639 0.0113 MDMin: 22 12:08:48 -3537.366092 0.0271 MDMin: 23 12:08:51 -3537.366456 0.0519 MDMin: 24 12:08:54 -3537.366572 0.0073 MDMin: 25 12:08:58 -3537.366762 0.0068 MDMin: 26 12:09:01 -3537.367025 0.0066 MDMin: 27 12:09:05 -3537.367347 0.0067 MDMin: 28 12:09:09 -3537.367694 0.0152 MDMin: 29 12:09:12 -3537.367933 0.0310 MDMin: 30 12:09:15 -3537.367984 0.0110 MDMin: 31 12:09:17 -3537.368107 0.0064 MDMin: 32 12:09:21 -3537.368246 0.0067 MDMin: 33 12:09:25 -3537.368397 0.0101 MDMin: 34 12:09:27 -3537.368533 0.0137 MDMin: 35 12:09:30 -3537.368632 0.0113 MDMin: 36 12:09:34 -3537.368719 0.0074 MDMin: 37 12:09:38 -3537.368818 0.0074 MDMin: 38 12:09:41 -3537.368930 0.0099 MDMin: 39 12:09:43 -3537.369037 0.0137 MDMin: 40 12:09:45 -3537.369116 0.0118 MDMin: 41 12:09:49 -3537.369178 0.0063 MDMin: 42 12:09:52 -3537.369250 0.0054 MDMin: 43 12:09:55 -3537.369334 0.0069 MDMin: 44 12:09:59 -3537.369421 0.0101 MDMin: 45 12:10:03 -3537.369486 0.0099 MDMin: 46 12:10:07 -3537.369531 0.0044 MDMin: 47 12:10:10 -3537.369583 0.0039 MDMin: 48 12:10:15 -3537.369648 0.0050 MDMin: 49 12:10:18 -3537.369717 0.0086 MDMin: 50 12:10:21 -3537.369773 0.0112 MDMin: 51 12:10:26 -3537.369807 0.0053 MDMin: 52 12:10:28 -3537.369845 0.0036 MDMin: 53 12:10:31 -3537.369893 0.0046 MDMin: 54 12:10:33 -3537.369948 0.0077 MDMin: 55 12:10:36 -3537.369996 0.0117 MDMin: 56 12:10:38 -3537.370024 0.0062 MDMin: 57 12:10:41 -3537.370050 0.0034 MDMin: 58 12:10:43 -3537.370085 0.0036 MDMin: 59 12:10:47 -3537.370127 0.0059 MDMin: 60 12:10:52 -3537.370167 0.0100 MDMin: 61 12:10:54 -3537.370193 0.0081 MDMin: 62 12:10:56 -3537.370211 0.0027 MDMin: 63 12:10:59 -3537.370235 0.0024 MDMin: 64 12:11:02 -3537.370266 0.0035 MDMin: 65 12:11:04 -3537.370301 0.0069 MDMin: 66 12:11:06 -3537.370328 0.0103 MDMin: 67 12:11:08 -3537.370341 0.0020 MDMin: 68 12:11:11 -3537.370358 0.0015 MDMin: 69 12:11:14 -3537.370382 0.0020 MDMin: 70 12:11:16 -3537.370410 0.0042 MDMin: 71 12:11:19 -3537.370437 0.0088 MDMin: 72 12:11:23 -3537.370449 0.0049 MDMin: 73 12:11:27 -3537.370458 0.0012 MDMin: 74 12:11:30 -3537.370473 0.0012 MDMin: 75 12:11:33 -3537.370492 0.0018 MDMin: 76 12:11:36 -3537.370514 0.0048 MDMin: 77 12:11:39 -3537.370533 0.0130 MDMin: 78 12:11:42 -3537.370540 0.0037 MDMin: 79 12:11:45 -3537.370548 0.0032 MDMin: 80 12:11:49 -3537.370561 0.0054 MDMin: 81 12:11:53 -3537.370575 0.0120 MDMin: 82 12:11:56 -3537.370585 0.0170 MDMin: 83 12:11:59 -3537.370589 0.0009 Optimization terminated successfully. Current function value: 3537.362381 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3672388559139108 Migration Energy: 0.905076497301252 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9044371002955813, 1.3674109042656255] [5, 0.9047785486986868, 1.3672872183385607] [6, 0.905076497301252, 1.3672388559139108] [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: [0.9044371002955813, 0.9047785486986868] Fitting Results: (array([ 0.90513679, -0.04478012]), 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: [0.9047785486986868, 0.905076497301252] Fitting Results: (array([ 0.90548577, -0.08840233]), 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: [0.9044371002955813, 0.9047785486986868, 0.905076497301252] Fitting Results: (array([ 0.90529027, -0.05587316]), array([6.60066279e-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: [1.3674109042656255, 1.3672872183385607] Fitting Results: (array([1.36715745, 0.01622111]), 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: [1.3672872183385607, 1.3672388559139108] Fitting Results: (array([1.36717242, 0.01434929]), 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: [1.3674109042656255, 1.3672872183385607, 1.3672388559139108] Fitting Results: (array([1.36716404, 0.01574511]), array([1.2153397e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9054857673597209, 0.0001954934711229095] Vacancy Formation Energy: [1.3671724240119192, 8.388558285998826e-06] 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" 0.9054857673597209 "source-unit" "eV" "source-std-uncert-value" 0.0001954934711229095 } "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" 3.6336620748043056 "source-unit" "angstrom" } "host-b" { "source-value" 3.6336620748043056 "source-unit" "angstrom" } "host-c" { "source-value" 3.6336620748043056 "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" [ "Cu" ] } } { "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" 1.3671724240119192 "source-unit" "eV" "source-std-uncert-value" 8.388558285998826e-06 } "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" 3.6336620748043056 "source-unit" "angstrom" } "host-b" { "source-value" 3.6336620748043056 "source-unit" "angstrom" } "host-c" { "source-value" 3.6336620748043056 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -16.406186309744452 "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" 3.6336620748043056 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6336620748043056 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6336620748043056 "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" [ "Cu" ] } } ]