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: Pb MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_002 fcc [4.9497474655508995] 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 11:38:04 -518.834312 0.8769 MDMin: 1 11:38:05 -518.894064 0.7776 MDMin: 2 11:38:05 -519.024624 0.5289 MDMin: 3 11:38:05 -519.134558 0.2473 MDMin: 4 11:38:06 -519.189928 0.0804 MDMin: 5 11:38:07 -519.214864 0.0400 MDMin: 6 11:38:07 -519.226583 0.0359 MDMin: 7 11:38:08 -519.231367 0.0517 MDMin: 8 11:38:09 -519.233002 0.0218 MDMin: 9 11:38:10 -519.234181 0.0131 MDMin: 10 11:38:11 -519.235324 0.0122 MDMin: 11 11:38:12 -519.236410 0.0138 MDMin: 12 11:38:12 -519.237372 0.0187 MDMin: 13 11:38:13 -519.238116 0.0292 MDMin: 14 11:38:13 -519.238467 0.0116 MDMin: 15 11:38:14 -519.238764 0.0074 MDMin: 16 11:38:15 -519.239100 0.0071 MDMin: 17 11:38:16 -519.239491 0.0067 MDMin: 18 11:38:16 -519.239891 0.0064 MDMin: 19 11:38:17 -519.240309 0.0060 MDMin: 20 11:38:18 -519.240739 0.0057 MDMin: 21 11:38:18 -519.241118 0.0075 MDMin: 22 11:38:19 -519.241451 0.0151 MDMin: 23 11:38:20 -519.241576 0.0078 MDMin: 24 11:38:21 -519.241648 0.0039 MDMin: 25 11:38:22 -519.241737 0.0038 MDMin: 26 11:38:23 -519.241833 0.0035 MDMin: 27 11:38:24 -519.241947 0.0033 MDMin: 28 11:38:24 -519.242055 0.0031 MDMin: 29 11:38:25 -519.242180 0.0028 MDMin: 30 11:38:26 -519.242285 0.0028 MDMin: 31 11:38:27 -519.242398 0.0039 MDMin: 32 11:38:27 -519.242467 0.0088 MDMin: 33 11:38:28 -519.242494 0.0027 MDMin: 34 11:38:29 -519.242521 0.0018 MDMin: 35 11:38:30 -519.242549 0.0017 MDMin: 36 11:38:31 -519.242573 0.0016 MDMin: 37 11:38:31 -519.242605 0.0015 MDMin: 38 11:38:32 -519.242631 0.0017 MDMin: 39 11:38:33 -519.242663 0.0019 MDMin: 40 11:38:34 -519.242684 0.0035 MDMin: 41 11:38:34 -519.242702 0.0038 MDMin: 42 11:38:35 -519.242709 0.0012 MDMin: 43 11:38:36 -519.242715 0.0011 MDMin: 44 11:38:37 -519.242724 0.0011 MDMin: 45 11:38:38 -519.242732 0.0011 MDMin: 46 11:38:39 -519.242743 0.0012 MDMin: 47 11:38:39 -519.242751 0.0014 MDMin: 48 11:38:40 -519.242762 0.0015 MDMin: 49 11:38:40 -519.242769 0.0017 MDMin: 50 11:38:41 -519.242778 0.0016 MDMin: 51 11:38:41 -519.242782 0.0013 MDMin: 52 11:38:42 -519.242786 0.0008 Optimization terminated successfully. Current function value: 519.239971 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4261704076318438 Migration Energy: 0.5338587021263947 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:38:44 -1016.594205 0.8770 MDMin: 1 11:38:45 -1016.653980 0.7775 MDMin: 2 11:38:46 -1016.784537 0.5285 MDMin: 3 11:38:47 -1016.894371 0.2467 MDMin: 4 11:38:48 -1016.949655 0.0802 MDMin: 5 11:38:48 -1016.974480 0.0401 MDMin: 6 11:38:50 -1016.986112 0.0360 MDMin: 7 11:38:51 -1016.990670 0.0523 MDMin: 8 11:38:51 -1016.992154 0.0217 MDMin: 9 11:38:52 -1016.993251 0.0128 MDMin: 10 11:38:53 -1016.994297 0.0116 MDMin: 11 11:38:55 -1016.995278 0.0125 MDMin: 12 11:38:56 -1016.996141 0.0186 MDMin: 13 11:38:56 -1016.996799 0.0287 MDMin: 14 11:38:57 -1016.997091 0.0096 MDMin: 15 11:38:58 -1016.997358 0.0066 MDMin: 16 11:38:59 -1016.997658 0.0063 MDMin: 17 11:39:00 -1016.998014 0.0060 MDMin: 18 11:39:01 -1016.998384 0.0056 MDMin: 19 11:39:02 -1016.998774 0.0053 MDMin: 20 11:39:03 -1016.999186 0.0050 MDMin: 21 11:39:04 -1016.999569 0.0056 MDMin: 22 11:39:04 -1016.999949 0.0104 MDMin: 23 11:39:05 -1017.000185 0.0165 MDMin: 24 11:39:06 -1017.000263 0.0039 MDMin: 25 11:39:06 -1017.000361 0.0035 MDMin: 26 11:39:07 -1017.000480 0.0032 MDMin: 27 11:39:08 -1017.000604 0.0031 MDMin: 28 11:39:09 -1017.000750 0.0029 MDMin: 29 11:39:10 -1017.000891 0.0028 MDMin: 30 11:39:10 -1017.001050 0.0027 MDMin: 31 11:39:11 -1017.001191 0.0034 MDMin: 32 11:39:12 -1017.001328 0.0076 MDMin: 33 11:39:13 -1017.001393 0.0061 MDMin: 34 11:39:14 -1017.001425 0.0022 MDMin: 35 11:39:14 -1017.001461 0.0020 MDMin: 36 11:39:15 -1017.001509 0.0019 MDMin: 37 11:39:16 -1017.001557 0.0019 MDMin: 38 11:39:17 -1017.001615 0.0018 MDMin: 39 11:39:18 -1017.001670 0.0017 MDMin: 40 11:39:19 -1017.001735 0.0019 MDMin: 41 11:39:20 -1017.001791 0.0024 MDMin: 42 11:39:21 -1017.001850 0.0037 MDMin: 43 11:39:22 -1017.001888 0.0059 MDMin: 44 11:39:23 -1017.001906 0.0019 MDMin: 45 11:39:24 -1017.001923 0.0012 MDMin: 46 11:39:24 -1017.001940 0.0012 MDMin: 47 11:39:25 -1017.001962 0.0012 MDMin: 48 11:39:26 -1017.001983 0.0012 MDMin: 49 11:39:27 -1017.002007 0.0014 MDMin: 50 11:39:28 -1017.002028 0.0016 MDMin: 51 11:39:29 -1017.002051 0.0023 MDMin: 52 11:39:30 -1017.002066 0.0023 MDMin: 53 11:39:30 -1017.002078 0.0011 MDMin: 54 11:39:31 -1017.002086 0.0010 Optimization terminated successfully. Current function value: 1016.999264 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4252501797386685 Migration Energy: 0.5354856673764061 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:39:34 -1759.152616 0.8796 MDMin: 1 11:39:35 -1759.212726 0.7796 MDMin: 2 11:39:37 -1759.343936 0.5295 MDMin: 3 11:39:39 -1759.454179 0.2468 MDMin: 4 11:39:40 -1759.509592 0.0804 MDMin: 5 11:39:41 -1759.534447 0.0400 MDMin: 6 11:39:41 -1759.546061 0.0361 MDMin: 7 11:39:42 -1759.550584 0.0525 MDMin: 8 11:39:43 -1759.552058 0.0217 MDMin: 9 11:39:43 -1759.553149 0.0127 MDMin: 10 11:39:44 -1759.554184 0.0116 MDMin: 11 11:39:45 -1759.555147 0.0124 MDMin: 12 11:39:46 -1759.555981 0.0188 MDMin: 13 11:39:47 -1759.556599 0.0289 MDMin: 14 11:39:48 -1759.556852 0.0085 MDMin: 15 11:39:49 -1759.557103 0.0065 MDMin: 16 11:39:50 -1759.557380 0.0061 MDMin: 17 11:39:51 -1759.557711 0.0057 MDMin: 18 11:39:52 -1759.558053 0.0053 MDMin: 19 11:39:53 -1759.558405 0.0049 MDMin: 20 11:39:54 -1759.558781 0.0046 MDMin: 21 11:39:55 -1759.559123 0.0050 MDMin: 22 11:39:56 -1759.559472 0.0082 MDMin: 23 11:39:57 -1759.559711 0.0150 MDMin: 24 11:39:58 -1759.559796 0.0030 MDMin: 25 11:39:59 -1759.559885 0.0028 MDMin: 26 11:40:00 -1759.559994 0.0028 MDMin: 27 11:40:01 -1759.560106 0.0026 MDMin: 28 11:40:02 -1759.560240 0.0025 MDMin: 29 11:40:04 -1759.560369 0.0024 MDMin: 30 11:40:05 -1759.560511 0.0029 MDMin: 31 11:40:06 -1759.560647 0.0062 MDMin: 32 11:40:07 -1759.560754 0.0129 MDMin: 33 11:40:07 -1759.560791 0.0021 MDMin: 34 11:40:08 -1759.560832 0.0018 MDMin: 35 11:40:10 -1759.560879 0.0017 MDMin: 36 11:40:11 -1759.560935 0.0017 MDMin: 37 11:40:12 -1759.560996 0.0016 MDMin: 38 11:40:13 -1759.561064 0.0016 MDMin: 39 11:40:14 -1759.561133 0.0018 MDMin: 40 11:40:15 -1759.561208 0.0021 MDMin: 41 11:40:16 -1759.561280 0.0027 MDMin: 42 11:40:18 -1759.561347 0.0061 MDMin: 43 11:40:19 -1759.561388 0.0070 MDMin: 44 11:40:20 -1759.561403 0.0016 MDMin: 45 11:40:22 -1759.561420 0.0012 MDMin: 46 11:40:23 -1759.561444 0.0012 MDMin: 47 11:40:24 -1759.561469 0.0011 MDMin: 48 11:40:25 -1759.561499 0.0012 MDMin: 49 11:40:26 -1759.561531 0.0013 MDMin: 50 11:40:27 -1759.561566 0.0015 MDMin: 51 11:40:28 -1759.561601 0.0017 MDMin: 52 11:40:29 -1759.561635 0.0024 MDMin: 53 11:40:29 -1759.561664 0.0034 MDMin: 54 11:40:30 -1759.561680 0.0016 MDMin: 55 11:40:31 -1759.561693 0.0009 Optimization terminated successfully. Current function value: 1759.558866 Iterations: 15 Function evaluations: 30 Formation Energy: 0.42492156326420627 Migration Energy: 0.5362122185249518 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5338587021263947, 0.4261704076318438] [5, 0.5354856673764061, 0.4252501797386685] [6, 0.5362122185249518, 0.42492156326420627] [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: [0.5338587021263947, 0.5354856673764061] Fitting Results: (array([ 0.53719265, -0.21337249]), 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: [0.5354856673764061, 0.5362122185249518] Fitting Results: (array([ 0.53721023, -0.21557012]), 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: [0.5338587021263947, 0.5354856673764061, 0.5362122185249518] Fitting Results: (array([ 0.53720038, -0.21393134]), array([1.67525516e-11]), 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: [0.4261704076318438, 0.4252501797386685] Fitting Results: (array([0.42428469, 0.12068563]), 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: [0.4252501797386685, 0.42492156326420627] Fitting Results: (array([0.42447017, 0.09750159]), 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: [0.4261704076318438, 0.4252501797386685, 0.42492156326420627] Fitting Results: (array([0.42436627, 0.11478997]), array([1.86444744e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5372102283443828, 9.848701333359244e-06] Vacancy Formation Energy: [0.42447016700807677, 0.00010389952384531886] 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" 0.5372102283443828 "source-unit" "eV" "source-std-uncert-value" 9.848701333359244e-06 } "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" 4.9497474655508995 "source-unit" "angstrom" } "host-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } } { "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" 0.42447016700807677 "source-unit" "eV" "source-std-uncert-value" 0.00010389952384531886 } "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" 4.9497474655508995 "source-unit" "angstrom" } "host-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.160000000283143 "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" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.9497474655508995 "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" [ "Pb" ] } } ]