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_Pd__MO_066802556726_001 fcc [3.878984525799751] 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 12:41:00 -991.852106 2.6924 MDMin: 1 12:41:00 -992.311800 1.5809 MDMin: 2 12:41:01 -992.629480 0.3607 MDMin: 3 12:41:01 -992.688233 0.1700 MDMin: 4 12:41:02 -992.719495 0.0976 MDMin: 5 12:41:02 -992.734706 0.1439 MDMin: 6 12:41:02 -992.739104 0.1561 MDMin: 7 12:41:02 -992.741412 0.0991 MDMin: 8 12:41:03 -992.744427 0.0377 MDMin: 9 12:41:03 -992.746718 0.0354 MDMin: 10 12:41:03 -992.749148 0.0478 MDMin: 11 12:41:03 -992.751067 0.0829 MDMin: 12 12:41:03 -992.751905 0.0496 MDMin: 13 12:41:04 -992.752632 0.0307 MDMin: 14 12:41:04 -992.753498 0.0367 MDMin: 15 12:41:04 -992.754371 0.0600 MDMin: 16 12:41:05 -992.754974 0.0622 MDMin: 17 12:41:05 -992.755305 0.0283 MDMin: 18 12:41:06 -992.755702 0.0230 MDMin: 19 12:41:06 -992.756163 0.0259 MDMin: 20 12:41:07 -992.756571 0.0394 MDMin: 21 12:41:07 -992.756799 0.0256 MDMin: 22 12:41:08 -992.756991 0.0148 MDMin: 23 12:41:08 -992.757232 0.0183 MDMin: 24 12:41:08 -992.757496 0.0287 MDMin: 25 12:41:09 -992.757691 0.0361 MDMin: 26 12:41:09 -992.757789 0.0102 MDMin: 27 12:41:09 -992.757916 0.0089 MDMin: 28 12:41:09 -992.758078 0.0123 MDMin: 29 12:41:09 -992.758238 0.0244 MDMin: 30 12:41:10 -992.758322 0.0204 MDMin: 31 12:41:10 -992.758365 0.0055 MDMin: 32 12:41:10 -992.758440 0.0050 MDMin: 33 12:41:11 -992.758540 0.0049 MDMin: 34 12:41:11 -992.758654 0.0057 MDMin: 35 12:41:12 -992.758757 0.0213 MDMin: 36 12:41:12 -992.758783 0.0114 MDMin: 37 12:41:12 -992.758790 0.0066 MDMin: 38 12:41:13 -992.758810 0.0035 MDMin: 39 12:41:13 -992.758838 0.0030 MDMin: 40 12:41:13 -992.758872 0.0053 MDMin: 41 12:41:14 -992.758901 0.0094 MDMin: 42 12:41:14 -992.758913 0.0038 MDMin: 43 12:41:14 -992.758924 0.0021 MDMin: 44 12:41:15 -992.758940 0.0023 MDMin: 45 12:41:15 -992.758959 0.0031 MDMin: 46 12:41:16 -992.758976 0.0063 MDMin: 47 12:41:16 -992.758983 0.0019 MDMin: 48 12:41:17 -992.758989 0.0016 MDMin: 49 12:41:17 -992.758999 0.0013 MDMin: 50 12:41:18 -992.759011 0.0018 MDMin: 51 12:41:18 -992.759022 0.0032 MDMin: 52 12:41:18 -992.759026 0.0013 MDMin: 53 12:41:19 -992.759031 0.0010 Optimization terminated successfully. Current function value: 992.754827 Iterations: 15 Function evaluations: 30 Formation Energy: 0.93192158751026 Migration Energy: 0.8646656868103264 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:41:20 -1943.495768 2.7028 MDMin: 1 12:41:21 -1943.958675 1.5844 MDMin: 2 12:41:21 -1944.277226 0.3626 MDMin: 3 12:41:21 -1944.336193 0.1664 MDMin: 4 12:41:22 -1944.367895 0.0981 MDMin: 5 12:41:22 -1944.384084 0.1327 MDMin: 6 12:41:23 -1944.388017 0.1722 MDMin: 7 12:41:23 -1944.390317 0.1115 MDMin: 8 12:41:24 -1944.393326 0.0408 MDMin: 9 12:41:24 -1944.395395 0.0354 MDMin: 10 12:41:25 -1944.397569 0.0451 MDMin: 11 12:41:25 -1944.399327 0.0769 MDMin: 12 12:41:25 -1944.400174 0.0524 MDMin: 13 12:41:26 -1944.400861 0.0311 MDMin: 14 12:41:27 -1944.401689 0.0356 MDMin: 15 12:41:27 -1944.402558 0.0571 MDMin: 16 12:41:28 -1944.403212 0.0639 MDMin: 17 12:41:29 -1944.403584 0.0338 MDMin: 18 12:41:29 -1944.403995 0.0251 MDMin: 19 12:41:29 -1944.404484 0.0265 MDMin: 20 12:41:30 -1944.404955 0.0371 MDMin: 21 12:41:30 -1944.405268 0.0326 MDMin: 22 12:41:31 -1944.405502 0.0176 MDMin: 23 12:41:31 -1944.405790 0.0195 MDMin: 24 12:41:32 -1944.406122 0.0290 MDMin: 25 12:41:32 -1944.406409 0.0402 MDMin: 26 12:41:33 -1944.406575 0.0212 MDMin: 27 12:41:34 -1944.406740 0.0133 MDMin: 28 12:41:34 -1944.406950 0.0146 MDMin: 29 12:41:35 -1944.407179 0.0240 MDMin: 30 12:41:36 -1944.407353 0.0282 MDMin: 31 12:41:36 -1944.407450 0.0107 MDMin: 32 12:41:36 -1944.407571 0.0083 MDMin: 33 12:41:37 -1944.407727 0.0122 MDMin: 34 12:41:38 -1944.407887 0.0219 MDMin: 35 12:41:39 -1944.407988 0.0233 MDMin: 36 12:41:39 -1944.408042 0.0049 MDMin: 37 12:41:40 -1944.408126 0.0052 MDMin: 38 12:41:41 -1944.408239 0.0060 MDMin: 39 12:41:42 -1944.408365 0.0152 MDMin: 40 12:41:42 -1944.408453 0.0269 MDMin: 41 12:41:43 -1944.408474 0.0066 MDMin: 42 12:41:43 -1944.408525 0.0067 MDMin: 43 12:41:44 -1944.408585 0.0093 MDMin: 44 12:41:45 -1944.408638 0.0138 MDMin: 45 12:41:45 -1944.408670 0.0084 MDMin: 46 12:41:46 -1944.408698 0.0048 MDMin: 47 12:41:46 -1944.408734 0.0048 MDMin: 48 12:41:46 -1944.408775 0.0078 MDMin: 49 12:41:46 -1944.408811 0.0114 MDMin: 50 12:41:47 -1944.408830 0.0057 MDMin: 51 12:41:48 -1944.408849 0.0032 MDMin: 52 12:41:48 -1944.408874 0.0040 MDMin: 53 12:41:49 -1944.408902 0.0065 MDMin: 54 12:41:50 -1944.408925 0.0096 MDMin: 55 12:41:51 -1944.408937 0.0031 MDMin: 56 12:41:52 -1944.408951 0.0024 MDMin: 57 12:41:53 -1944.408969 0.0030 MDMin: 58 12:41:54 -1944.408989 0.0058 MDMin: 59 12:41:55 -1944.409004 0.0077 MDMin: 60 12:41:56 -1944.409011 0.0017 MDMin: 61 12:41:57 -1944.409021 0.0015 MDMin: 62 12:41:58 -1944.409036 0.0017 MDMin: 63 12:41:59 -1944.409053 0.0035 MDMin: 64 12:41:59 -1944.409067 0.0084 MDMin: 65 12:42:00 -1944.409070 0.0013 MDMin: 66 12:42:01 -1944.409078 0.0012 MDMin: 67 12:42:02 -1944.409088 0.0014 MDMin: 68 12:42:03 -1944.409099 0.0034 MDMin: 69 12:42:04 -1944.409108 0.0061 MDMin: 70 12:42:04 -1944.409110 0.0019 MDMin: 71 12:42:05 -1944.409115 0.0016 MDMin: 72 12:42:06 -1944.409120 0.0020 MDMin: 73 12:42:08 -1944.409126 0.0025 MDMin: 74 12:42:08 -1944.409130 0.0021 MDMin: 75 12:42:10 -1944.409134 0.0013 MDMin: 76 12:42:11 -1944.409138 0.0013 MDMin: 77 12:42:12 -1944.409143 0.0016 MDMin: 78 12:42:13 -1944.409147 0.0021 MDMin: 79 12:42:14 -1944.409150 0.0015 MDMin: 80 12:42:14 -1944.409153 0.0010 Optimization terminated successfully. Current function value: 1944.404867 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9315415091632531 Migration Energy: 0.8642023161157795 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:42:18 -3363.168115 2.7040 MDMin: 1 12:42:19 -3363.631387 1.5843 MDMin: 2 12:42:21 -3363.949753 0.3632 MDMin: 3 12:42:23 -3364.008783 0.1649 MDMin: 4 12:42:23 -3364.040688 0.0983 MDMin: 5 12:42:25 -3364.057316 0.1278 MDMin: 6 12:42:26 -3364.061147 0.1787 MDMin: 7 12:42:26 -3364.063705 0.1157 MDMin: 8 12:42:27 -3364.066714 0.0418 MDMin: 9 12:42:28 -3364.068765 0.0358 MDMin: 10 12:42:28 -3364.070912 0.0450 MDMin: 11 12:42:30 -3364.072642 0.0764 MDMin: 12 12:42:31 -3364.073470 0.0526 MDMin: 13 12:42:32 -3364.074132 0.0312 MDMin: 14 12:42:33 -3364.074927 0.0353 MDMin: 15 12:42:34 -3364.075756 0.0569 MDMin: 16 12:42:35 -3364.076371 0.0630 MDMin: 17 12:42:36 -3364.076719 0.0320 MDMin: 18 12:42:36 -3364.077111 0.0243 MDMin: 19 12:42:38 -3364.077579 0.0261 MDMin: 20 12:42:39 -3364.078029 0.0360 MDMin: 21 12:42:40 -3364.078326 0.0308 MDMin: 22 12:42:41 -3364.078551 0.0166 MDMin: 23 12:42:42 -3364.078831 0.0186 MDMin: 24 12:42:42 -3364.079159 0.0278 MDMin: 25 12:42:43 -3364.079447 0.0395 MDMin: 26 12:42:44 -3364.079616 0.0217 MDMin: 27 12:42:46 -3364.079781 0.0132 MDMin: 28 12:42:47 -3364.079994 0.0142 MDMin: 29 12:42:48 -3364.080234 0.0234 MDMin: 30 12:42:50 -3364.080425 0.0292 MDMin: 31 12:42:51 -3364.080535 0.0126 MDMin: 32 12:42:53 -3364.080663 0.0093 MDMin: 33 12:42:54 -3364.080830 0.0127 MDMin: 34 12:42:55 -3364.081008 0.0216 MDMin: 35 12:42:56 -3364.081134 0.0257 MDMin: 36 12:42:58 -3364.081204 0.0068 MDMin: 37 12:43:00 -3364.081303 0.0064 MDMin: 38 12:43:01 -3364.081433 0.0092 MDMin: 39 12:43:02 -3364.081575 0.0198 MDMin: 40 12:43:03 -3364.081669 0.0233 MDMin: 41 12:43:04 -3364.081709 0.0040 MDMin: 42 12:43:05 -3364.081780 0.0039 MDMin: 43 12:43:07 -3364.081881 0.0037 MDMin: 44 12:43:07 -3364.082004 0.0034 MDMin: 45 12:43:08 -3364.082141 0.0095 MDMin: 46 12:43:09 -3364.082252 0.0314 MDMin: 47 12:43:10 -3364.082267 0.0099 MDMin: 48 12:43:11 -3364.082310 0.0106 MDMin: 49 12:43:12 -3364.082341 0.0059 MDMin: 50 12:43:13 -3364.082375 0.0051 MDMin: 51 12:43:14 -3364.082416 0.0059 MDMin: 52 12:43:15 -3364.082457 0.0090 MDMin: 53 12:43:17 -3364.082487 0.0086 MDMin: 54 12:43:18 -3364.082509 0.0045 MDMin: 55 12:43:20 -3364.082535 0.0034 MDMin: 56 12:43:21 -3364.082566 0.0050 MDMin: 57 12:43:22 -3364.082597 0.0073 MDMin: 58 12:43:23 -3364.082620 0.0076 MDMin: 59 12:43:25 -3364.082635 0.0027 MDMin: 60 12:43:25 -3364.082654 0.0026 MDMin: 61 12:43:26 -3364.082678 0.0032 MDMin: 62 12:43:28 -3364.082703 0.0061 MDMin: 63 12:43:29 -3364.082721 0.0064 MDMin: 64 12:43:30 -3364.082731 0.0018 MDMin: 65 12:43:31 -3364.082744 0.0016 MDMin: 66 12:43:32 -3364.082763 0.0018 MDMin: 67 12:43:33 -3364.082785 0.0030 MDMin: 68 12:43:34 -3364.082803 0.0056 MDMin: 69 12:43:36 -3364.082809 0.0014 MDMin: 70 12:43:37 -3364.082819 0.0012 MDMin: 71 12:43:38 -3364.082832 0.0013 MDMin: 72 12:43:39 -3364.082849 0.0028 MDMin: 73 12:43:39 -3364.082864 0.0081 MDMin: 74 12:43:41 -3364.082868 0.0019 MDMin: 75 12:43:42 -3364.082874 0.0012 MDMin: 76 12:43:43 -3364.082882 0.0015 MDMin: 77 12:43:43 -3364.082892 0.0032 MDMin: 78 12:43:44 -3364.082900 0.0063 MDMin: 79 12:43:45 -3364.082904 0.0021 MDMin: 80 12:43:46 -3364.082908 0.0019 MDMin: 81 12:43:47 -3364.082915 0.0033 MDMin: 82 12:43:48 -3364.082922 0.0074 MDMin: 83 12:43:50 -3364.082926 0.0081 MDMin: 84 12:43:51 -3364.082929 0.0008 Optimization terminated successfully. Current function value: 3364.078593 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9313925457977348 Migration Energy: 0.8640162846118074 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8646656868103264, 0.93192158751026] [5, 0.8642023161157795, 0.9315415091632531] [6, 0.8640162846118074, 0.9313925457977348] [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: [0.8646656868103264, 0.8642023161157795] Fitting Results: (array([0.86371616, 0.06076993]), 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: [0.8642023161157795, 0.8640162846118074] Fitting Results: (array([0.86376075, 0.05519616]), 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: [0.8646656868103264, 0.8642023161157795, 0.8640162846118074] Fitting Results: (array([0.86373577, 0.05935253]), array([1.07763006e-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: [0.93192158751026, 0.9315415091632531] Fitting Results: (array([0.93114274, 0.04984634]), 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: [0.9315415091632531, 0.9313925457977348] Fitting Results: (array([0.93118793, 0.04419792]), 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: [0.93192158751026, 0.9315415091632531, 0.9313925457977348] Fitting Results: (array([0.93116261, 0.04840996]), array([1.10668988e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8637607468316261, 2.4978901389416386e-05] Vacancy Formation Energy: [0.9311879257901549, 2.5313456645248422e-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" 0.8637607468316261 "source-unit" "eV" "source-std-uncert-value" 2.4978901389416386e-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" 3.878984525799751 "source-unit" "angstrom" } "host-b" { "source-value" 3.878984525799751 "source-unit" "angstrom" } "host-c" { "source-value" 3.878984525799751 "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" 0.9311879257901549 "source-unit" "eV" "source-std-uncert-value" 2.5313456645248422e-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" 3.878984525799751 "source-unit" "angstrom" } "host-b" { "source-value" 3.878984525799751 "source-unit" "angstrom" } "host-c" { "source-value" 3.878984525799751 "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" -15.60080649562384 "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" 3.878984525799751 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.878984525799751 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.878984525799751 "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" ] } } ]