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: Pd EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 fcc [3.878740459680557] 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 12:40:59 -991.868589 2.6976 MDMin: 1 12:40:59 -992.330079 1.5842 MDMin: 2 12:40:59 -992.649784 0.3623 MDMin: 3 12:40:59 -992.709259 0.1756 MDMin: 4 12:40:59 -992.740777 0.0983 MDMin: 5 12:41:00 -992.755669 0.1558 MDMin: 6 12:41:00 -992.760598 0.1460 MDMin: 7 12:41:00 -992.763208 0.0862 MDMin: 8 12:41:00 -992.766243 0.0351 MDMin: 9 12:41:00 -992.768675 0.0362 MDMin: 10 12:41:00 -992.771200 0.0539 MDMin: 11 12:41:00 -992.773134 0.0756 MDMin: 12 12:41:00 -992.773975 0.0447 MDMin: 13 12:41:00 -992.774769 0.0264 MDMin: 14 12:41:01 -992.775696 0.0343 MDMin: 15 12:41:01 -992.776603 0.0588 MDMin: 16 12:41:01 -992.777216 0.0608 MDMin: 17 12:41:01 -992.777578 0.0295 MDMin: 18 12:41:01 -992.778001 0.0267 MDMin: 19 12:41:02 -992.778477 0.0322 MDMin: 20 12:41:02 -992.778877 0.0380 MDMin: 21 12:41:02 -992.779108 0.0222 MDMin: 22 12:41:02 -992.779326 0.0155 MDMin: 23 12:41:02 -992.779590 0.0198 MDMin: 24 12:41:02 -992.779860 0.0310 MDMin: 25 12:41:02 -992.780044 0.0322 MDMin: 26 12:41:02 -992.780152 0.0106 MDMin: 27 12:41:03 -992.780294 0.0099 MDMin: 28 12:41:03 -992.780469 0.0141 MDMin: 29 12:41:03 -992.780632 0.0260 MDMin: 30 12:41:03 -992.780713 0.0167 MDMin: 31 12:41:03 -992.780768 0.0062 MDMin: 32 12:41:03 -992.780850 0.0053 MDMin: 33 12:41:03 -992.780955 0.0078 MDMin: 34 12:41:04 -992.781061 0.0181 MDMin: 35 12:41:04 -992.781109 0.0185 MDMin: 36 12:41:04 -992.781125 0.0059 MDMin: 37 12:41:04 -992.781163 0.0047 MDMin: 38 12:41:04 -992.781209 0.0067 MDMin: 39 12:41:04 -992.781254 0.0114 MDMin: 40 12:41:04 -992.781277 0.0091 MDMin: 41 12:41:04 -992.781292 0.0029 MDMin: 42 12:41:05 -992.781315 0.0030 MDMin: 43 12:41:05 -992.781345 0.0034 MDMin: 44 12:41:05 -992.781376 0.0084 MDMin: 45 12:41:05 -992.781392 0.0092 MDMin: 46 12:41:06 -992.781395 0.0032 MDMin: 47 12:41:06 -992.781406 0.0026 MDMin: 48 12:41:06 -992.781420 0.0032 MDMin: 49 12:41:07 -992.781434 0.0050 MDMin: 50 12:41:07 -992.781442 0.0041 MDMin: 51 12:41:07 -992.781448 0.0017 MDMin: 52 12:41:07 -992.781456 0.0014 MDMin: 53 12:41:08 -992.781467 0.0023 MDMin: 54 12:41:08 -992.781477 0.0042 MDMin: 55 12:41:08 -992.781482 0.0028 MDMin: 56 12:41:08 -992.781485 0.0010 MDMin: 57 12:41:08 -992.781491 0.0010 MDMin: 58 12:41:08 -992.781499 0.0009 Optimization terminated successfully. Current function value: 992.777286 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9313318930555852 Migration Energy: 0.8602128761142467 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:41:10 -1943.528771 2.7082 MDMin: 1 12:41:10 -1943.993557 1.5878 MDMin: 2 12:41:10 -1944.314167 0.3643 MDMin: 3 12:41:11 -1944.373870 0.1720 MDMin: 4 12:41:11 -1944.405848 0.0988 MDMin: 5 12:41:11 -1944.421766 0.1449 MDMin: 6 12:41:12 -1944.426054 0.1620 MDMin: 7 12:41:12 -1944.428497 0.1050 MDMin: 8 12:41:13 -1944.431675 0.0404 MDMin: 9 12:41:13 -1944.433887 0.0354 MDMin: 10 12:41:13 -1944.436213 0.0493 MDMin: 11 12:41:14 -1944.438047 0.0772 MDMin: 12 12:41:14 -1944.438874 0.0466 MDMin: 13 12:41:15 -1944.439606 0.0282 MDMin: 14 12:41:15 -1944.440488 0.0332 MDMin: 15 12:41:15 -1944.441405 0.0557 MDMin: 16 12:41:16 -1944.442087 0.0641 MDMin: 17 12:41:16 -1944.442479 0.0337 MDMin: 18 12:41:17 -1944.442912 0.0266 MDMin: 19 12:41:17 -1944.443419 0.0293 MDMin: 20 12:41:18 -1944.443895 0.0373 MDMin: 21 12:41:18 -1944.444210 0.0305 MDMin: 22 12:41:18 -1944.444460 0.0176 MDMin: 23 12:41:19 -1944.444765 0.0199 MDMin: 24 12:41:19 -1944.445111 0.0296 MDMin: 25 12:41:20 -1944.445402 0.0391 MDMin: 26 12:41:20 -1944.445574 0.0201 MDMin: 27 12:41:20 -1944.445753 0.0137 MDMin: 28 12:41:21 -1944.445977 0.0157 MDMin: 29 12:41:21 -1944.446215 0.0251 MDMin: 30 12:41:22 -1944.446388 0.0273 MDMin: 31 12:41:22 -1944.446491 0.0105 MDMin: 32 12:41:22 -1944.446622 0.0085 MDMin: 33 12:41:23 -1944.446788 0.0129 MDMin: 34 12:41:23 -1944.446957 0.0228 MDMin: 35 12:41:24 -1944.447059 0.0225 MDMin: 36 12:41:24 -1944.447117 0.0051 MDMin: 37 12:41:24 -1944.447206 0.0055 MDMin: 38 12:41:25 -1944.447326 0.0065 MDMin: 39 12:41:25 -1944.447457 0.0164 MDMin: 40 12:41:26 -1944.447545 0.0263 MDMin: 41 12:41:26 -1944.447567 0.0066 MDMin: 42 12:41:26 -1944.447622 0.0065 MDMin: 43 12:41:26 -1944.447686 0.0091 MDMin: 44 12:41:27 -1944.447745 0.0144 MDMin: 45 12:41:27 -1944.447780 0.0095 MDMin: 46 12:41:28 -1944.447809 0.0047 MDMin: 47 12:41:28 -1944.447846 0.0044 MDMin: 48 12:41:29 -1944.447891 0.0073 MDMin: 49 12:41:29 -1944.447932 0.0119 MDMin: 50 12:41:30 -1944.447954 0.0072 MDMin: 51 12:41:31 -1944.447972 0.0029 MDMin: 52 12:41:32 -1944.447997 0.0033 MDMin: 53 12:41:32 -1944.448028 0.0051 MDMin: 54 12:41:33 -1944.448057 0.0100 MDMin: 55 12:41:33 -1944.448072 0.0061 MDMin: 56 12:41:34 -1944.448083 0.0023 MDMin: 57 12:41:34 -1944.448099 0.0019 MDMin: 58 12:41:35 -1944.448120 0.0030 MDMin: 59 12:41:36 -1944.448143 0.0066 MDMin: 60 12:41:36 -1944.448157 0.0086 MDMin: 61 12:41:37 -1944.448161 0.0021 MDMin: 62 12:41:38 -1944.448172 0.0016 MDMin: 63 12:41:39 -1944.448185 0.0027 MDMin: 64 12:41:40 -1944.448199 0.0051 MDMin: 65 12:41:41 -1944.448207 0.0053 MDMin: 66 12:41:43 -1944.448212 0.0013 MDMin: 67 12:41:44 -1944.448219 0.0012 MDMin: 68 12:41:45 -1944.448229 0.0011 MDMin: 69 12:41:46 -1944.448242 0.0015 MDMin: 70 12:41:47 -1944.448256 0.0048 MDMin: 71 12:41:47 -1944.448261 0.0054 MDMin: 72 12:41:48 -1944.448262 0.0031 MDMin: 73 12:41:49 -1944.448266 0.0014 MDMin: 74 12:41:50 -1944.448270 0.0012 MDMin: 75 12:41:51 -1944.448276 0.0014 MDMin: 76 12:41:52 -1944.448282 0.0024 MDMin: 77 12:41:53 -1944.448286 0.0024 MDMin: 78 12:41:54 -1944.448288 0.0008 Optimization terminated successfully. Current function value: 1944.444008 Iterations: 15 Function evaluations: 30 Formation Energy: 0.93094488569227 Migration Energy: 0.8597400618259599 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:41:57 -3363.225847 2.7097 MDMin: 1 12:41:58 -3363.691080 1.5879 MDMin: 2 12:42:00 -3364.011539 0.3649 MDMin: 3 12:42:01 -3364.071316 0.1705 MDMin: 4 12:42:02 -3364.103504 0.0991 MDMin: 5 12:42:04 -3364.119888 0.1404 MDMin: 6 12:42:05 -3364.124079 0.1688 MDMin: 7 12:42:07 -3364.126587 0.1093 MDMin: 8 12:42:08 -3364.129828 0.0414 MDMin: 9 12:42:09 -3364.132031 0.0359 MDMin: 10 12:42:10 -3364.134332 0.0493 MDMin: 11 12:42:12 -3364.136137 0.0763 MDMin: 12 12:42:12 -3364.136951 0.0466 MDMin: 13 12:42:14 -3364.137663 0.0282 MDMin: 14 12:42:16 -3364.138515 0.0330 MDMin: 15 12:42:17 -3364.139391 0.0552 MDMin: 16 12:42:18 -3364.140035 0.0623 MDMin: 17 12:42:19 -3364.140405 0.0322 MDMin: 18 12:42:20 -3364.140820 0.0260 MDMin: 19 12:42:22 -3364.141305 0.0287 MDMin: 20 12:42:23 -3364.141759 0.0363 MDMin: 21 12:42:24 -3364.142059 0.0293 MDMin: 22 12:42:26 -3364.142300 0.0172 MDMin: 23 12:42:27 -3364.142597 0.0195 MDMin: 24 12:42:29 -3364.142935 0.0290 MDMin: 25 12:42:30 -3364.143223 0.0385 MDMin: 26 12:42:32 -3364.143398 0.0206 MDMin: 27 12:42:33 -3364.143578 0.0139 MDMin: 28 12:42:35 -3364.143805 0.0157 MDMin: 29 12:42:36 -3364.144052 0.0248 MDMin: 30 12:42:37 -3364.144240 0.0281 MDMin: 31 12:42:38 -3364.144355 0.0120 MDMin: 32 12:42:40 -3364.144495 0.0095 MDMin: 33 12:42:41 -3364.144674 0.0136 MDMin: 34 12:42:42 -3364.144860 0.0229 MDMin: 35 12:42:43 -3364.144985 0.0243 MDMin: 36 12:42:44 -3364.145060 0.0066 MDMin: 37 12:42:45 -3364.145166 0.0065 MDMin: 38 12:42:46 -3364.145306 0.0095 MDMin: 39 12:42:47 -3364.145457 0.0206 MDMin: 40 12:42:48 -3364.145551 0.0231 MDMin: 41 12:42:49 -3364.145594 0.0042 MDMin: 42 12:42:51 -3364.145670 0.0040 MDMin: 43 12:42:52 -3364.145776 0.0038 MDMin: 44 12:42:54 -3364.145906 0.0035 MDMin: 45 12:42:55 -3364.146054 0.0063 MDMin: 46 12:42:56 -3364.146194 0.0239 MDMin: 47 12:42:57 -3364.146227 0.0112 MDMin: 48 12:42:58 -3364.146239 0.0054 MDMin: 49 12:42:59 -3364.146271 0.0027 MDMin: 50 12:43:00 -3364.146316 0.0033 MDMin: 51 12:43:01 -3364.146372 0.0050 MDMin: 52 12:43:02 -3364.146427 0.0111 MDMin: 53 12:43:04 -3364.146454 0.0070 MDMin: 54 12:43:05 -3364.146471 0.0023 MDMin: 55 12:43:05 -3364.146499 0.0022 MDMin: 56 12:43:06 -3364.146537 0.0022 MDMin: 57 12:43:08 -3364.146582 0.0034 MDMin: 58 12:43:09 -3364.146626 0.0122 MDMin: 59 12:43:10 -3364.146641 0.0087 MDMin: 60 12:43:12 -3364.146648 0.0019 MDMin: 61 12:43:14 -3364.146664 0.0017 MDMin: 62 12:43:15 -3364.146686 0.0023 MDMin: 63 12:43:17 -3364.146712 0.0058 MDMin: 64 12:43:18 -3364.146734 0.0129 MDMin: 65 12:43:19 -3364.146740 0.0015 MDMin: 66 12:43:21 -3364.146752 0.0015 MDMin: 67 12:43:22 -3364.146768 0.0015 MDMin: 68 12:43:23 -3364.146788 0.0025 MDMin: 69 12:43:25 -3364.146808 0.0074 MDMin: 70 12:43:26 -3364.146814 0.0033 MDMin: 71 12:43:27 -3364.146820 0.0013 MDMin: 72 12:43:28 -3364.146828 0.0011 MDMin: 73 12:43:29 -3364.146840 0.0012 MDMin: 74 12:43:30 -3364.146854 0.0032 MDMin: 75 12:43:31 -3364.146866 0.0077 MDMin: 76 12:43:32 -3364.146869 0.0011 MDMin: 77 12:43:33 -3364.146875 0.0009 Optimization terminated successfully. Current function value: 3364.142579 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9307929261381105 Migration Energy: 0.8595733548677345 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8602128761142467, 0.9313318930555852] [5, 0.8597400618259599, 0.93094488569227] [6, 0.8595733548677345, 0.9307929261381105] [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: [0.8602128761142467, 0.8597400618259599] Fitting Results: (array([0.85924399, 0.06200843]), 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: [0.8597400618259599, 0.8595733548677345] Fitting Results: (array([0.85934436, 0.0494625 ]), 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: [0.8602128761142467, 0.8597400618259599, 0.8595733548677345] Fitting Results: (array([0.85928814, 0.05881803]), array([5.45981162e-10]), 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: [0.9313318930555852, 0.93094488569227] Fitting Results: (array([0.93053885, 0.05075506]), 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: [0.93094488569227, 0.9307929261381105] Fitting Results: (array([0.93058419, 0.0450869 ]), 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: [0.9313318930555852, 0.93094488569227, 0.9307929261381105] Fitting Results: (array([0.93055879, 0.04931366]), array([1.11444041e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8593443617932492, 5.622472162236658e-05] Vacancy Formation Energy: [0.9305841904867928, 2.5401941421199226e-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" 0.8593443617932492 "source-unit" "eV" "source-std-uncert-value" 5.622472162236658e-05 } "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" 3.878740459680557 "source-unit" "angstrom" } "host-b" { "source-value" 3.878740459680557 "source-unit" "angstrom" } "host-c" { "source-value" 3.878740459680557 "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" [ "Pd" ] } } { "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" 0.9305841904867928 "source-unit" "eV" "source-std-uncert-value" 2.5401941421199226e-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" 3.878740459680557 "source-unit" "angstrom" } "host-b" { "source-value" 3.878740459680557 "source-unit" "angstrom" } "host-c" { "source-value" 3.878740459680557 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.601079701338776 "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" 3.878740459680557 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.878740459680557 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.878740459680557 "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" [ "Pd" ] } } ]