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: Ti EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005 hcp [2.96659843143028, 4.722420462434094] 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 10:25:22 -1205.632428 1.3454 MDMin: 1 10:25:23 -1205.767930 1.0773 MDMin: 2 10:25:23 -1205.991047 0.4461 MDMin: 3 10:25:23 -1206.094286 0.1211 MDMin: 4 10:25:24 -1206.117721 0.1578 MDMin: 5 10:25:24 -1206.122869 0.0715 MDMin: 6 10:25:24 -1206.127590 0.0393 MDMin: 7 10:25:25 -1206.131459 0.0390 MDMin: 8 10:25:25 -1206.134393 0.0597 MDMin: 9 10:25:25 -1206.135599 0.1010 MDMin: 10 10:25:26 -1206.135956 0.0254 MDMin: 11 10:25:26 -1206.136639 0.0182 MDMin: 12 10:25:27 -1206.137400 0.0279 MDMin: 13 10:25:27 -1206.138130 0.0392 MDMin: 14 10:25:27 -1206.138486 0.0417 MDMin: 15 10:25:28 -1206.138651 0.0109 MDMin: 16 10:25:29 -1206.138929 0.0090 MDMin: 17 10:25:29 -1206.139267 0.0090 MDMin: 18 10:25:30 -1206.139644 0.0158 MDMin: 19 10:25:31 -1206.139882 0.0312 MDMin: 20 10:25:31 -1206.139938 0.0088 MDMin: 21 10:25:32 -1206.140068 0.0074 MDMin: 22 10:25:32 -1206.140207 0.0090 MDMin: 23 10:25:32 -1206.140330 0.0111 MDMin: 24 10:25:32 -1206.140409 0.0081 MDMin: 25 10:25:33 -1206.140466 0.0040 MDMin: 26 10:25:33 -1206.140532 0.0038 MDMin: 27 10:25:33 -1206.140617 0.0043 MDMin: 28 10:25:34 -1206.140687 0.0060 MDMin: 29 10:25:34 -1206.140730 0.0039 MDMin: 30 10:25:35 -1206.140766 0.0028 MDMin: 31 10:25:35 -1206.140811 0.0027 MDMin: 32 10:25:35 -1206.140866 0.0032 MDMin: 33 10:25:36 -1206.140918 0.0043 MDMin: 34 10:25:36 -1206.140944 0.0029 MDMin: 35 10:25:37 -1206.140967 0.0021 MDMin: 36 10:25:37 -1206.140997 0.0020 MDMin: 37 10:25:38 -1206.141034 0.0023 MDMin: 38 10:25:39 -1206.141071 0.0032 MDMin: 39 10:25:39 -1206.141090 0.0025 MDMin: 40 10:25:40 -1206.141104 0.0016 MDMin: 41 10:25:40 -1206.141123 0.0015 MDMin: 42 10:25:41 -1206.141149 0.0016 MDMin: 43 10:25:41 -1206.141177 0.0023 MDMin: 44 10:25:41 -1206.141195 0.0030 MDMin: 45 10:25:42 -1206.141202 0.0013 MDMin: 46 10:25:42 -1206.141214 0.0012 MDMin: 47 10:25:43 -1206.141231 0.0012 MDMin: 48 10:25:43 -1206.141251 0.0017 MDMin: 49 10:25:44 -1206.141265 0.0026 MDMin: 50 10:25:44 -1206.141269 0.0010 MDMin: 51 10:25:45 -1206.141278 0.0010 MDMin: 52 10:25:46 -1206.141289 0.0010 Optimization terminated successfully. Current function value: 1206.139319 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4331446864227928 Migration Energy: 0.7812727910700232 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:25:49 -2088.846214 1.3459 MDMin: 1 10:25:49 -2088.981856 1.0775 MDMin: 2 10:25:50 -2089.205131 0.4459 MDMin: 3 10:25:51 -2089.308232 0.1171 MDMin: 4 10:25:51 -2089.331240 0.1563 MDMin: 5 10:25:52 -2089.335981 0.0772 MDMin: 6 10:25:53 -2089.340523 0.0378 MDMin: 7 10:25:54 -2089.344237 0.0388 MDMin: 8 10:25:54 -2089.347281 0.0473 MDMin: 9 10:25:55 -2089.348885 0.0942 MDMin: 10 10:25:56 -2089.349400 0.0242 MDMin: 11 10:25:57 -2089.350165 0.0181 MDMin: 12 10:25:59 -2089.350999 0.0236 MDMin: 13 10:26:00 -2089.351780 0.0378 MDMin: 14 10:26:01 -2089.352127 0.0276 MDMin: 15 10:26:03 -2089.352324 0.0096 MDMin: 16 10:26:05 -2089.352636 0.0090 MDMin: 17 10:26:07 -2089.353024 0.0078 MDMin: 18 10:26:08 -2089.353458 0.0112 MDMin: 19 10:26:09 -2089.353731 0.0241 MDMin: 20 10:26:11 -2089.353777 0.0098 MDMin: 21 10:26:11 -2089.353909 0.0085 MDMin: 22 10:26:13 -2089.354010 0.0059 MDMin: 23 10:26:15 -2089.354116 0.0052 MDMin: 24 10:26:16 -2089.354239 0.0062 MDMin: 25 10:26:17 -2089.354339 0.0068 MDMin: 26 10:26:18 -2089.354410 0.0051 MDMin: 27 10:26:19 -2089.354472 0.0037 MDMin: 28 10:26:20 -2089.354540 0.0037 MDMin: 29 10:26:21 -2089.354622 0.0043 MDMin: 30 10:26:21 -2089.354684 0.0050 MDMin: 31 10:26:23 -2089.354725 0.0032 MDMin: 32 10:26:24 -2089.354763 0.0027 MDMin: 33 10:26:24 -2089.354815 0.0027 MDMin: 34 10:26:25 -2089.354865 0.0033 MDMin: 35 10:26:26 -2089.354909 0.0037 MDMin: 36 10:26:27 -2089.354933 0.0022 MDMin: 37 10:26:29 -2089.354961 0.0020 MDMin: 38 10:26:29 -2089.354998 0.0021 MDMin: 39 10:26:30 -2089.355036 0.0027 MDMin: 40 10:26:32 -2089.355065 0.0029 MDMin: 41 10:26:33 -2089.355080 0.0017 MDMin: 42 10:26:34 -2089.355100 0.0015 MDMin: 43 10:26:36 -2089.355129 0.0016 MDMin: 44 10:26:37 -2089.355158 0.0022 MDMin: 45 10:26:38 -2089.355181 0.0026 MDMin: 46 10:26:38 -2089.355191 0.0014 MDMin: 47 10:26:38 -2089.355205 0.0012 MDMin: 48 10:26:39 -2089.355227 0.0013 MDMin: 49 10:26:39 -2089.355253 0.0013 MDMin: 50 10:26:40 -2089.355281 0.0022 MDMin: 51 10:26:41 -2089.355293 0.0022 MDMin: 52 10:26:42 -2089.355296 0.0013 MDMin: 53 10:26:43 -2089.355305 0.0011 MDMin: 54 10:26:44 -2089.355315 0.0010 MDMin: 55 10:26:44 -2089.355327 0.0012 MDMin: 56 10:26:45 -2089.355338 0.0014 MDMin: 57 10:26:46 -2089.355346 0.0011 MDMin: 58 10:26:47 -2089.355352 0.0010 MDMin: 59 10:26:49 -2089.355360 0.0009 Optimization terminated successfully. Current function value: 2089.353403 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4327522206572212 Migration Energy: 0.7819594633569977 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:26:53 -3321.462997 1.3480 MDMin: 1 10:26:54 -3321.599022 1.0791 MDMin: 2 10:26:55 -3321.822819 0.4461 MDMin: 3 10:26:56 -3321.926056 0.1169 MDMin: 4 10:26:58 -3321.948968 0.1564 MDMin: 5 10:26:59 -3321.953558 0.0805 MDMin: 6 10:27:00 -3321.958032 0.0383 MDMin: 7 10:27:01 -3321.961659 0.0389 MDMin: 8 10:27:02 -3321.964706 0.0422 MDMin: 9 10:27:03 -3321.966431 0.0825 MDMin: 10 10:27:04 -3321.967028 0.0287 MDMin: 11 10:27:04 -3321.967789 0.0214 MDMin: 12 10:27:05 -3321.968602 0.0344 MDMin: 13 10:27:06 -3321.969315 0.0463 MDMin: 14 10:27:08 -3321.969633 0.0243 MDMin: 15 10:27:09 -3321.969907 0.0115 MDMin: 16 10:27:10 -3321.970266 0.0118 MDMin: 17 10:27:11 -3321.970679 0.0160 MDMin: 18 10:27:12 -3321.971035 0.0264 MDMin: 19 10:27:12 -3321.971182 0.0104 MDMin: 20 10:27:12 -3321.971334 0.0068 MDMin: 21 10:27:13 -3321.971529 0.0072 MDMin: 22 10:27:14 -3321.971763 0.0100 MDMin: 23 10:27:14 -3321.971939 0.0160 MDMin: 24 10:27:15 -3321.972017 0.0048 MDMin: 25 10:27:17 -3321.972116 0.0045 MDMin: 26 10:27:18 -3321.972238 0.0043 MDMin: 27 10:27:19 -3321.972379 0.0069 MDMin: 28 10:27:20 -3321.972479 0.0094 MDMin: 29 10:27:20 -3321.972516 0.0033 MDMin: 30 10:27:21 -3321.972579 0.0032 MDMin: 31 10:27:22 -3321.972666 0.0029 MDMin: 32 10:27:24 -3321.972772 0.0028 MDMin: 33 10:27:24 -3321.972879 0.0034 MDMin: 34 10:27:24 -3321.972943 0.0064 MDMin: 35 10:27:25 -3321.972951 0.0033 MDMin: 36 10:27:26 -3321.972977 0.0023 MDMin: 37 10:27:26 -3321.972996 0.0019 MDMin: 38 10:27:27 -3321.973026 0.0020 MDMin: 39 10:27:28 -3321.973066 0.0018 MDMin: 40 10:27:28 -3321.973114 0.0019 MDMin: 41 10:27:29 -3321.973154 0.0029 MDMin: 42 10:27:30 -3321.973166 0.0015 MDMin: 43 10:27:30 -3321.973185 0.0015 MDMin: 44 10:27:31 -3321.973209 0.0015 MDMin: 45 10:27:32 -3321.973242 0.0015 MDMin: 46 10:27:33 -3321.973272 0.0021 MDMin: 47 10:27:34 -3321.973288 0.0023 MDMin: 48 10:27:35 -3321.973292 0.0013 MDMin: 49 10:27:35 -3321.973303 0.0013 MDMin: 50 10:27:37 -3321.973315 0.0012 MDMin: 51 10:27:37 -3321.973331 0.0012 MDMin: 52 10:27:38 -3321.973344 0.0015 MDMin: 53 10:27:39 -3321.973353 0.0011 MDMin: 54 10:27:39 -3321.973361 0.0012 MDMin: 55 10:27:40 -3321.973371 0.0010 MDMin: 56 10:27:41 -3321.973383 0.0011 MDMin: 57 10:27:41 -3321.973393 0.0013 MDMin: 58 10:27:42 -3321.973400 0.0010 Optimization terminated successfully. Current function value: 3321.971449 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4325617029594468 Migration Energy: 0.7819725720019051 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7812727910700232, 1.4331446864227928] [6, 0.7819594633569977, 1.4327522206572212] [7, 0.7819725720019051, 1.4325617029594468] [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: [0.7812727910700232, 0.7819594633569977] Fitting Results: (array([ 0.78290269, -0.20373793]), 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: [0.7819594633569977, 0.7819725720019051] Fitting Results: (array([ 0.78199487, -0.00764719]), 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: [0.7812727910700232, 0.7819594633569977, 0.7819725720019051] Fitting Results: (array([ 0.78249572, -0.14681985]), array([3.19661927e-08]), 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: [1.4331446864227928, 1.4327522206572212] Fitting Results: (array([1.43221312, 0.11644589]), 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: [1.4327522206572212, 1.4325617029594468] Fitting Results: (array([1.43223767, 0.11114232]), 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: [1.4331446864227928, 1.4327522206572212, 1.4325617029594468] Fitting Results: (array([1.43222413, 0.11490645]), array([2.33836372e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7819948670200153, 0.0005008506363692877] Vacancy Formation Energy: [1.432237672859295, 1.354624124361159e-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" 0.7819948670200153 "source-unit" "eV" "source-std-uncert-value" 0.0005008506363692877 } "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" [ "hcp" ] } "host-a" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "host-b" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "host-c" { "source-value" 4.722420462434094 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" 1.432237672859295 "source-unit" "eV" "source-std-uncert-value" 1.354624124361159e-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" [ "hcp" ] } "host-a" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "host-b" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "host-c" { "source-value" 4.722420462434094 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.705652504582813 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.96659843143028 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.722420462434094 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } ]