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: Mg Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 hcp [3.189444931377103, 5.207150860244205] 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 10:25:03 -378.859084 0.6354 MDMin: 1 10:25:03 -378.891424 0.5805 MDMin: 2 10:25:03 -378.967685 0.4317 MDMin: 3 10:25:04 -379.042327 0.2365 MDMin: 4 10:25:04 -379.087404 0.0837 MDMin: 5 10:25:04 -379.110092 0.0526 MDMin: 6 10:25:05 -379.120601 0.0375 MDMin: 7 10:25:05 -379.124185 0.0879 MDMin: 8 10:25:05 -379.124651 0.0484 MDMin: 9 10:25:05 -379.125199 0.0197 MDMin: 10 10:25:05 -379.125792 0.0126 MDMin: 11 10:25:06 -379.126383 0.0105 MDMin: 12 10:25:06 -379.126942 0.0160 MDMin: 13 10:25:06 -379.127379 0.0284 MDMin: 14 10:25:06 -379.127585 0.0251 MDMin: 15 10:25:07 -379.127674 0.0064 MDMin: 16 10:25:07 -379.127804 0.0059 MDMin: 17 10:25:07 -379.127962 0.0054 MDMin: 18 10:25:07 -379.128139 0.0048 MDMin: 19 10:25:07 -379.128317 0.0047 MDMin: 20 10:25:08 -379.128505 0.0096 MDMin: 21 10:25:08 -379.128656 0.0272 MDMin: 22 10:25:08 -379.128697 0.0072 MDMin: 23 10:25:08 -379.128735 0.0026 MDMin: 24 10:25:08 -379.128784 0.0025 MDMin: 25 10:25:09 -379.128839 0.0023 MDMin: 26 10:25:09 -379.128905 0.0022 MDMin: 27 10:25:09 -379.128973 0.0020 MDMin: 28 10:25:09 -379.129043 0.0038 MDMin: 29 10:25:09 -379.129112 0.0106 MDMin: 30 10:25:10 -379.129153 0.0178 MDMin: 31 10:25:10 -379.129160 0.0086 MDMin: 32 10:25:10 -379.129175 0.0014 MDMin: 33 10:25:10 -379.129193 0.0014 MDMin: 34 10:25:10 -379.129215 0.0013 MDMin: 35 10:25:11 -379.129241 0.0013 MDMin: 36 10:25:11 -379.129268 0.0013 MDMin: 37 10:25:11 -379.129298 0.0027 MDMin: 38 10:25:11 -379.129326 0.0068 MDMin: 39 10:25:11 -379.129345 0.0108 MDMin: 40 10:25:12 -379.129351 0.0025 MDMin: 41 10:25:12 -379.129359 0.0011 MDMin: 42 10:25:12 -379.129370 0.0010 MDMin: 43 10:25:12 -379.129383 0.0011 MDMin: 44 10:25:12 -379.129397 0.0011 MDMin: 45 10:25:13 -379.129413 0.0018 MDMin: 46 10:25:13 -379.129429 0.0040 MDMin: 47 10:25:13 -379.129442 0.0063 MDMin: 48 10:25:13 -379.129448 0.0020 MDMin: 49 10:25:13 -379.129454 0.0009 Optimization terminated successfully. Current function value: 379.126150 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6339856177617662 Migration Energy: 0.613613775307158 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:25:15 -656.883446 0.6355 MDMin: 1 10:25:15 -656.915801 0.5805 MDMin: 2 10:25:15 -656.992088 0.4317 MDMin: 3 10:25:15 -657.066756 0.2364 MDMin: 4 10:25:16 -657.111908 0.0836 MDMin: 5 10:25:16 -657.134738 0.0533 MDMin: 6 10:25:16 -657.145282 0.0373 MDMin: 7 10:25:16 -657.148838 0.0866 MDMin: 8 10:25:17 -657.149351 0.0474 MDMin: 9 10:25:17 -657.149941 0.0194 MDMin: 10 10:25:17 -657.150573 0.0130 MDMin: 11 10:25:17 -657.151213 0.0109 MDMin: 12 10:25:17 -657.151830 0.0155 MDMin: 13 10:25:18 -657.152336 0.0279 MDMin: 14 10:25:18 -657.152601 0.0307 MDMin: 15 10:25:18 -657.152698 0.0073 MDMin: 16 10:25:18 -657.152846 0.0063 MDMin: 17 10:25:19 -657.153027 0.0057 MDMin: 18 10:25:19 -657.153231 0.0051 MDMin: 19 10:25:19 -657.153440 0.0058 MDMin: 20 10:25:19 -657.153658 0.0132 MDMin: 21 10:25:20 -657.153824 0.0306 MDMin: 22 10:25:20 -657.153869 0.0033 MDMin: 23 10:25:20 -657.153930 0.0031 MDMin: 24 10:25:20 -657.154002 0.0029 MDMin: 25 10:25:21 -657.154085 0.0026 MDMin: 26 10:25:21 -657.154178 0.0023 MDMin: 27 10:25:21 -657.154270 0.0022 MDMin: 28 10:25:22 -657.154364 0.0044 MDMin: 29 10:25:23 -657.154448 0.0163 MDMin: 30 10:25:24 -657.154476 0.0122 MDMin: 31 10:25:25 -657.154484 0.0062 MDMin: 32 10:25:26 -657.154498 0.0016 MDMin: 33 10:25:27 -657.154517 0.0013 MDMin: 34 10:25:27 -657.154541 0.0013 MDMin: 35 10:25:27 -657.154569 0.0013 MDMin: 36 10:25:28 -657.154600 0.0014 MDMin: 37 10:25:29 -657.154633 0.0015 MDMin: 38 10:25:30 -657.154667 0.0023 MDMin: 39 10:25:31 -657.154698 0.0065 MDMin: 40 10:25:32 -657.154714 0.0061 MDMin: 41 10:25:33 -657.154718 0.0026 MDMin: 42 10:25:33 -657.154726 0.0009 Optimization terminated successfully. Current function value: 657.151429 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6337578244434781 Migration Energy: 0.6127501132552879 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:25:41 -1044.894757 0.6366 MDMin: 1 10:25:42 -1044.927215 0.5815 MDMin: 2 10:25:45 -1045.003722 0.4323 MDMin: 3 10:25:47 -1045.078569 0.2366 MDMin: 4 10:25:50 -1045.123809 0.0838 MDMin: 5 10:25:52 -1045.146702 0.0532 MDMin: 6 10:25:55 -1045.157290 0.0375 MDMin: 7 10:25:58 -1045.160820 0.0872 MDMin: 8 10:26:01 -1045.161293 0.0508 MDMin: 9 10:26:05 -1045.161866 0.0206 MDMin: 10 10:26:08 -1045.162488 0.0132 MDMin: 11 10:26:10 -1045.163124 0.0110 MDMin: 12 10:26:11 -1045.163751 0.0142 MDMin: 13 10:26:12 -1045.164293 0.0255 MDMin: 14 10:26:13 -1045.164626 0.0379 MDMin: 15 10:26:15 -1045.164723 0.0092 MDMin: 16 10:26:18 -1045.164880 0.0063 MDMin: 17 10:26:20 -1045.165070 0.0058 MDMin: 18 10:26:23 -1045.165284 0.0052 MDMin: 19 10:26:26 -1045.165505 0.0073 MDMin: 20 10:26:29 -1045.165733 0.0162 MDMin: 21 10:26:33 -1045.165898 0.0307 MDMin: 22 10:26:36 -1045.165950 0.0034 MDMin: 23 10:26:36 -1045.166023 0.0033 MDMin: 24 10:26:37 -1045.166108 0.0030 MDMin: 25 10:26:39 -1045.166207 0.0028 MDMin: 26 10:26:41 -1045.166318 0.0026 MDMin: 27 10:26:44 -1045.166427 0.0024 MDMin: 28 10:26:46 -1045.166544 0.0061 MDMin: 29 10:26:47 -1045.166640 0.0208 MDMin: 30 10:26:48 -1045.166671 0.0117 MDMin: 31 10:26:51 -1045.166685 0.0034 MDMin: 32 10:26:53 -1045.166705 0.0016 MDMin: 33 10:26:56 -1045.166734 0.0015 MDMin: 34 10:26:59 -1045.166766 0.0014 MDMin: 35 10:27:01 -1045.166805 0.0014 MDMin: 36 10:27:02 -1045.166844 0.0015 MDMin: 37 10:27:03 -1045.166888 0.0025 MDMin: 38 10:27:04 -1045.166926 0.0065 MDMin: 39 10:27:04 -1045.166951 0.0081 MDMin: 40 10:27:05 -1045.166958 0.0030 MDMin: 41 10:27:06 -1045.166968 0.0011 MDMin: 42 10:27:07 -1045.166981 0.0009 Optimization terminated successfully. Current function value: 1045.163684 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6336299883132597 Migration Energy: 0.6123994817589846 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.613613775307158, 0.6339856177617662] [6, 0.6127501132552879, 0.6337578244434781] [7, 0.6123994817589846, 0.6336299883132597] [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: [0.613613775307158, 0.6127501132552879] Fitting Results: (array([0.61156376, 0.25625138]), 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: [0.6127501132552879, 0.6123994817589846] Fitting Results: (array([0.61180313, 0.20454792]), 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: [0.613613775307158, 0.6127501132552879, 0.6123994817589846] Fitting Results: (array([0.61167107, 0.24124373]), array([2.22236743e-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: [0.6339856177617662, 0.6337578244434781] Fitting Results: (array([0.63344492, 0.06758703]), 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: [0.6337578244434781, 0.6336299883132597] Fitting Results: (array([0.63341257, 0.07457577]), 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: [0.6339856177617662, 0.6337578244434781, 0.6336299883132597] Fitting Results: (array([0.63343042, 0.06961561]), array([4.06045884e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6118031321274765, 0.00013205982106578862] Vacancy Formation Energy: [0.6334125662335183, 1.7850497698757017e-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" 0.6118031321274765 "source-unit" "eV" "source-std-uncert-value" 0.00013205982106578862 } "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" 3.189444931377103 "source-unit" "angstrom" } "host-b" { "source-value" 3.189444931377103 "source-unit" "angstrom" } "host-c" { "source-value" 5.207150860244205 "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" [ "Mg" ] } } { "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" 0.6334125662335183 "source-unit" "eV" "source-std-uncert-value" 1.7850497698757017e-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" 3.189444931377103 "source-unit" "angstrom" } "host-b" { "source-value" 3.189444931377103 "source-unit" "angstrom" } "host-c" { "source-value" 5.207150860244205 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.0552108423566344 "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" 3.189444931377103 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.189444931377103 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.207150860244205 "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" [ "Mg" ] } } ]