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: Na Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 bcc [4.373279646039009] 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 15:43:58 -280.542277 0.271650 MDMin: 1 15:44:00 -280.554547 0.256338 MDMin: 2 15:44:01 -280.587063 0.213246 MDMin: 3 15:44:03 -280.629212 0.152421 MDMin: 4 15:44:04 -280.670421 0.117413 MDMin: 5 15:44:06 -280.705210 0.090704 MDMin: 6 15:44:07 -280.732255 0.064634 MDMin: 7 15:44:09 -280.751416 0.042883 MDMin: 8 15:44:12 -280.763008 0.025443 MDMin: 9 15:44:14 -280.767945 0.011584 MDMin: 10 15:44:15 -280.766306 0.032469 MDMin: 11 15:44:17 -280.766685 0.029922 MDMin: 12 15:44:18 -280.767586 0.022704 MDMin: 13 15:44:20 -280.768452 0.012093 MDMin: 14 15:44:21 -280.768780 0.003045 MDMin: 15 15:44:23 -280.768793 0.002481 MDMin: 16 15:44:24 -280.768799 0.002205 MDMin: 17 15:44:26 -280.768804 0.001929 MDMin: 18 15:44:29 -280.768809 0.001653 MDMin: 19 15:44:31 -280.768813 0.001389 MDMin: 20 15:44:33 -280.768817 0.001146 MDMin: 21 15:44:34 -280.768819 0.001013 MDMin: 22 15:44:36 -280.768821 0.000900 Optimization terminated successfully. Current function value: 280.767080 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0203167038559968 Migration Energy: 0.2807186047369328 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:44:46 -486.713462 0.272369 MDMin: 1 15:44:48 -486.725768 0.257003 MDMin: 2 15:44:49 -486.758372 0.213758 MDMin: 3 15:44:51 -486.800614 0.152729 MDMin: 4 15:44:52 -486.841887 0.117253 MDMin: 5 15:44:55 -486.876718 0.090585 MDMin: 6 15:44:58 -486.903799 0.064565 MDMin: 7 15:45:01 -486.922998 0.042869 MDMin: 8 15:45:04 -486.934697 0.025508 MDMin: 9 15:45:06 -486.939999 0.012264 MDMin: 10 15:45:10 -486.938955 0.045621 MDMin: 11 15:45:13 -486.939311 0.041765 MDMin: 12 15:45:15 -486.940157 0.030588 MDMin: 13 15:45:16 -486.940968 0.015981 MDMin: 14 15:45:20 -486.941278 0.003661 MDMin: 15 15:45:23 -486.941305 0.002986 MDMin: 16 15:45:27 -486.941326 0.002594 MDMin: 17 15:45:28 -486.941344 0.002115 MDMin: 18 15:45:30 -486.941361 0.001785 MDMin: 19 15:45:31 -486.941374 0.001494 MDMin: 20 15:45:32 -486.941381 0.001280 MDMin: 21 15:45:34 -486.941385 0.001173 MDMin: 22 15:45:35 -486.941390 0.001053 MDMin: 23 15:45:38 -486.941395 0.000932 Optimization terminated successfully. Current function value: 486.939658 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0197334413534804 Migration Energy: 0.27899334938450693 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:45:50 -774.447302 0.274127 MDMin: 1 15:45:53 -774.459674 0.258639 MDMin: 2 15:45:55 -774.492426 0.215060 MDMin: 3 15:45:57 -774.534782 0.153566 MDMin: 4 15:46:00 -774.576042 0.116271 MDMin: 5 15:46:02 -774.610716 0.089677 MDMin: 6 15:46:03 -774.637544 0.063720 MDMin: 7 15:46:05 -774.656442 0.042116 MDMin: 8 15:46:06 -774.667825 0.024859 MDMin: 9 15:46:08 -774.672879 0.011761 MDMin: 10 15:46:09 -774.671593 0.041149 MDMin: 11 15:46:11 -774.671986 0.037590 MDMin: 12 15:46:13 -774.672920 0.027463 MDMin: 13 15:46:15 -774.673815 0.014576 MDMin: 14 15:46:18 -774.674165 0.003793 MDMin: 15 15:46:21 -774.674210 0.003084 MDMin: 16 15:46:23 -774.674247 0.002685 MDMin: 17 15:46:26 -774.674280 0.002191 MDMin: 18 15:46:28 -774.674307 0.001870 MDMin: 19 15:46:31 -774.674327 0.001562 MDMin: 20 15:46:34 -774.674339 0.001356 MDMin: 21 15:46:37 -774.674348 0.001220 MDMin: 22 15:46:39 -774.674359 0.001075 MDMin: 23 15:46:41 -774.674369 0.000945 Optimization terminated successfully. Current function value: 774.672631 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0195162688914934 Migration Energy: 0.27837121260392905 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.2807186047369328, 1.0203167038559968] [6, 0.27899334938450693, 1.0197334413534804] [7, 0.27837121260392905, 1.0195162688914934] [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: [0.2807186047369328, 0.27899334938450693] Fitting Results: (array([0.27662349, 0.51188895]), 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: [0.27899334938450693, 0.27837121260392905] Fitting Results: (array([0.27731309, 0.36293598]), 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: [0.2807186047369328, 0.27899334938450693, 0.27837121260392905] Fitting Results: (array([0.27693264, 0.46865327]), array([1.84448473e-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: [1.0203167038559968, 1.0197334413534804] Fitting Results: (array([1.01893226, 0.17305591]), 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: [1.0197334413534804, 1.0195162688914934] Fitting Results: (array([1.0191469 , 0.12669192]), 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: [1.0203167038559968, 1.0197334413534804, 1.0195162688914934] Fitting Results: (array([1.01902848, 0.15959811]), array([1.78705686e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.27731309020546596, 0.0003804523803711546] Vacancy Formation Energy: [1.019146904704177, 0.0001184218817866789] 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" 0.27731309020546596 "source-unit" "eV" "source-std-uncert-value" 0.0003804523803711546 } "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" 4.373279646039009 "source-unit" "angstrom" } "host-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-c" { "source-value" 4.373279646039009 "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" [ "Na" ] } } { "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" 1.019146904704177 "source-unit" "eV" "source-std-uncert-value" 0.0001184218817866789 } "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" 4.373279646039009 "source-unit" "angstrom" } "host-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-c" { "source-value" 4.373279646039009 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.2656073532173404 "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" 4.373279646039009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.373279646039009 "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" [ "Na" ] } } ]