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: Mo SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 bcc [3.166686400771141] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:46:44 4.503460 1.1454 MDMin: 1 17:46:48 4.368691 0.7876 MDMin: 2 17:46:51 4.220723 0.2073 MDMin: 3 17:46:51 4.201429 0.1400 MDMin: 4 17:46:52 4.197757 0.0826 MDMin: 5 17:46:53 4.193759 0.0582 MDMin: 6 17:46:55 4.191388 0.0556 MDMin: 7 17:46:57 4.189699 0.0922 MDMin: 8 17:46:58 4.188850 0.0667 MDMin: 9 17:46:59 4.188248 0.0378 MDMin: 10 17:47:01 4.187655 0.0595 MDMin: 11 17:47:02 4.187172 0.0702 MDMin: 12 17:47:03 4.186859 0.0581 MDMin: 13 17:47:05 4.186615 0.0408 MDMin: 14 17:47:07 4.186369 0.0361 MDMin: 15 17:47:09 4.186140 0.0435 MDMin: 16 17:47:12 4.185968 0.0336 MDMin: 17 17:47:14 4.185833 0.0241 MDMin: 18 17:47:17 4.185699 0.0203 MDMin: 19 17:47:19 4.185580 0.0222 MDMin: 20 17:47:20 4.185500 0.0199 MDMin: 21 17:47:23 4.185437 0.0150 MDMin: 22 17:47:24 4.185369 0.0163 MDMin: 23 17:47:26 4.185305 0.0203 MDMin: 24 17:47:29 4.185263 0.0156 MDMin: 25 17:47:31 4.185227 0.0101 MDMin: 26 17:47:33 4.185185 0.0117 MDMin: 27 17:47:37 4.185146 0.0161 MDMin: 28 17:47:40 4.185122 0.0108 MDMin: 29 17:47:43 4.185102 0.0073 MDMin: 30 17:47:45 4.185077 0.0083 MDMin: 31 17:47:47 4.185053 0.0135 MDMin: 32 17:47:51 4.185040 0.0081 MDMin: 33 17:47:53 4.185029 0.0047 MDMin: 34 17:47:55 4.185014 0.0054 MDMin: 35 17:47:57 4.184999 0.0107 MDMin: 36 17:48:00 4.184992 0.0067 MDMin: 37 17:48:03 4.184987 0.0023 MDMin: 38 17:48:06 4.184978 0.0026 MDMin: 39 17:48:09 4.184968 0.0071 MDMin: 40 17:48:11 4.184963 0.0083 MDMin: 41 17:48:13 4.184961 0.0014 MDMin: 42 17:48:16 4.184956 0.0027 MDMin: 43 17:48:19 4.184951 0.0058 MDMin: 44 17:48:21 4.184949 0.0044 MDMin: 45 17:48:22 4.184948 0.0008 Optimization terminated successfully. Current function value: -4.191542 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8252943704456195 Migration Energy: 1.7481056853899215 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:48:40 4.223249 1.1488 MDMin: 1 17:48:43 4.087824 0.7894 MDMin: 2 17:48:47 3.939792 0.2080 MDMin: 3 17:48:50 3.921295 0.1414 MDMin: 4 17:48:57 3.917971 0.0851 MDMin: 5 17:49:03 3.914207 0.0583 MDMin: 6 17:49:05 3.912159 0.0502 MDMin: 7 17:49:09 3.910616 0.0882 MDMin: 8 17:49:13 3.909761 0.0687 MDMin: 9 17:49:19 3.909183 0.0399 MDMin: 10 17:49:24 3.908589 0.0647 MDMin: 11 17:49:30 3.908071 0.0762 MDMin: 12 17:49:35 3.907727 0.0594 MDMin: 13 17:49:39 3.907459 0.0411 MDMin: 14 17:49:43 3.907164 0.0361 MDMin: 15 17:49:45 3.906864 0.0470 MDMin: 16 17:49:50 3.906639 0.0396 MDMin: 17 17:49:53 3.906474 0.0240 MDMin: 18 17:49:56 3.906294 0.0212 MDMin: 19 17:50:00 3.906118 0.0281 MDMin: 20 17:50:03 3.905999 0.0279 MDMin: 21 17:50:08 3.905914 0.0174 MDMin: 22 17:50:13 3.905808 0.0185 MDMin: 23 17:50:17 3.905698 0.0268 MDMin: 24 17:50:20 3.905624 0.0219 MDMin: 25 17:50:25 3.905571 0.0111 MDMin: 26 17:50:30 3.905497 0.0124 MDMin: 27 17:50:33 3.905418 0.0211 MDMin: 28 17:50:36 3.905369 0.0169 MDMin: 29 17:50:38 3.905337 0.0068 MDMin: 30 17:50:43 3.905286 0.0071 MDMin: 31 17:50:46 3.905226 0.0164 MDMin: 32 17:50:51 3.905191 0.0168 MDMin: 33 17:50:54 3.905175 0.0029 MDMin: 34 17:50:58 3.905140 0.0027 MDMin: 35 17:51:02 3.905091 0.0058 MDMin: 36 17:51:05 3.905047 0.0184 MDMin: 37 17:51:10 3.905037 0.0036 MDMin: 38 17:51:14 3.905027 0.0020 MDMin: 39 17:51:21 3.905007 0.0027 MDMin: 40 17:51:25 3.904984 0.0067 MDMin: 41 17:51:28 3.904973 0.0093 MDMin: 42 17:51:31 3.904969 0.0025 MDMin: 43 17:51:35 3.904958 0.0038 MDMin: 44 17:51:37 3.904949 0.0060 MDMin: 45 17:51:42 3.904944 0.0019 MDMin: 46 17:51:44 3.904939 0.0019 MDMin: 47 17:51:47 3.904932 0.0028 MDMin: 48 17:51:50 3.904925 0.0045 MDMin: 49 17:51:53 3.904923 0.0014 MDMin: 50 17:51:59 3.904919 0.0014 MDMin: 51 17:52:00 3.904914 0.0021 MDMin: 52 17:52:04 3.904910 0.0034 MDMin: 53 17:52:08 3.904908 0.0011 MDMin: 54 17:52:10 3.904906 0.0011 MDMin: 55 17:52:14 3.904902 0.0016 MDMin: 56 17:52:16 3.904899 0.0026 MDMin: 57 17:52:18 3.904898 0.0008 Optimization terminated successfully. Current function value: -3.911494 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8215106922021214 Migration Energy: 1.7509505076284837 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:52:32 3.833689 1.1526 MDMin: 1 17:52:36 3.697629 0.7918 MDMin: 2 17:52:43 3.549206 0.2079 MDMin: 3 17:52:48 3.530814 0.1423 MDMin: 4 17:52:53 3.527510 0.0856 MDMin: 5 17:52:59 3.523891 0.0587 MDMin: 6 17:53:01 3.522035 0.0478 MDMin: 7 17:53:03 3.520645 0.0826 MDMin: 8 17:53:05 3.519858 0.0669 MDMin: 9 17:53:11 3.519335 0.0384 MDMin: 10 17:53:17 3.518796 0.0612 MDMin: 11 17:53:24 3.518316 0.0720 MDMin: 12 17:53:30 3.517988 0.0585 MDMin: 13 17:53:35 3.517733 0.0407 MDMin: 14 17:53:43 3.517453 0.0354 MDMin: 15 17:53:49 3.517162 0.0455 MDMin: 16 17:53:55 3.516934 0.0397 MDMin: 17 17:54:01 3.516764 0.0249 MDMin: 18 17:54:04 3.516582 0.0212 MDMin: 19 17:54:08 3.516398 0.0260 MDMin: 20 17:54:12 3.516265 0.0274 MDMin: 21 17:54:18 3.516167 0.0185 MDMin: 22 17:54:23 3.516052 0.0190 MDMin: 23 17:54:28 3.515928 0.0264 MDMin: 24 17:54:31 3.515839 0.0237 MDMin: 25 17:54:35 3.515772 0.0135 MDMin: 26 17:54:39 3.515686 0.0141 MDMin: 27 17:54:42 3.515592 0.0224 MDMin: 28 17:54:47 3.515527 0.0198 MDMin: 29 17:54:50 3.515482 0.0103 MDMin: 30 17:54:56 3.515419 0.0104 MDMin: 31 17:55:02 3.515346 0.0194 MDMin: 32 17:55:08 3.515298 0.0187 MDMin: 33 17:55:10 3.515268 0.0066 MDMin: 34 17:55:17 3.515222 0.0067 MDMin: 35 17:55:22 3.515164 0.0155 MDMin: 36 17:55:28 3.515125 0.0192 MDMin: 37 17:55:33 3.515108 0.0027 MDMin: 38 17:55:37 3.515073 0.0027 MDMin: 39 17:55:42 3.515024 0.0085 MDMin: 40 17:55:47 3.514983 0.0214 MDMin: 41 17:55:50 3.514971 0.0029 MDMin: 42 17:55:54 3.514953 0.0023 MDMin: 43 17:55:59 3.514924 0.0060 MDMin: 44 17:56:04 3.514898 0.0140 MDMin: 45 17:56:08 3.514889 0.0048 MDMin: 46 17:56:10 3.514880 0.0018 MDMin: 47 17:56:14 3.514864 0.0033 MDMin: 48 17:56:21 3.514846 0.0076 MDMin: 49 17:56:27 3.514836 0.0093 MDMin: 50 17:56:32 3.514832 0.0013 MDMin: 51 17:56:37 3.514821 0.0015 MDMin: 52 17:56:41 3.514807 0.0048 MDMin: 53 17:56:46 3.514796 0.0105 MDMin: 54 17:56:49 3.514794 0.0010 Optimization terminated successfully. Current function value: -3.521379 Iterations: 15 Function evaluations: 30 Formation Energy: 2.81954388108492 Migration Energy: 1.7523284163401949 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.7481056853899215, 2.8252943704456195] [6, 1.7509505076284837, 2.8215106922021214] [7, 1.7523284163401949, 2.81954388108492] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7481056853899215, 1.7509505076284837] Fitting Results: (array([ 1.75485823, -0.84406814]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.7509505076284837, 1.7523284163401949] Fitting Results: (array([ 1.75467195, -0.80383071]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.7481056853899215, 1.7509505076284837, 1.7523284163401949] Fitting Results: (array([ 1.75477472, -0.83238866]), array([1.34597521e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.8252943704456195, 2.8215106922021214] Fitting Results: (array([2.81631333, 1.12262981]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.8215106922021214, 2.81954388108492] Fitting Results: (array([2.81619875, 1.14737876]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.8252943704456195, 2.8215106922021214, 2.81954388108492] Fitting Results: (array([2.81626197, 1.12981354]), array([5.09202142e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.7546719461175933, 0.0001027735370917604] Vacancy Formation Energy: [2.8161987535155073, 6.32132157218912e-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" 1.7546719461175933 "source-unit" "eV" "source-std-uncert-value" 0.0001027735370917604 } "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" [ "bcc" ] } "host-a" { "source-value" 3.166686400771141 "source-unit" "angstrom" } "host-b" { "source-value" 3.166686400771141 "source-unit" "angstrom" } "host-c" { "source-value" 3.166686400771141 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } { "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" 2.8161987535155073 "source-unit" "eV" "source-std-uncert-value" 6.32132157218912e-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" [ "bcc" ] } "host-a" { "source-value" 3.166686400771141 "source-unit" "angstrom" } "host-b" { "source-value" 3.166686400771141 "source-unit" "angstrom" } "host-c" { "source-value" 3.166686400771141 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.0030671338961430483 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.166686400771141 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.166686400771141 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.166686400771141 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } ]