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: Fe MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 bcc [2.863657310605049] 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 17:02:28 -1065.838762 0.8468 MDMin: 1 17:02:28 -1065.938018 0.6146 MDMin: 2 17:02:28 -1066.079917 0.2664 MDMin: 3 17:02:28 -1066.137437 0.1323 MDMin: 4 17:02:28 -1066.153527 0.0955 MDMin: 5 17:02:29 -1066.155379 0.0630 MDMin: 6 17:02:29 -1066.157912 0.0437 MDMin: 7 17:02:29 -1066.158883 0.0360 MDMin: 8 17:02:29 -1066.159442 0.0298 MDMin: 9 17:02:29 -1066.159945 0.0341 MDMin: 10 17:02:29 -1066.160037 0.0208 MDMin: 11 17:02:29 -1066.160132 0.0204 MDMin: 12 17:02:29 -1066.160306 0.0168 MDMin: 13 17:02:29 -1066.160387 0.0157 MDMin: 14 17:02:30 -1066.160469 0.0134 MDMin: 15 17:02:30 -1066.160507 0.0146 MDMin: 16 17:02:30 -1066.160579 0.0118 MDMin: 17 17:02:30 -1066.160615 0.0127 MDMin: 18 17:02:30 -1066.160651 0.0113 MDMin: 19 17:02:30 -1066.160692 0.0121 MDMin: 20 17:02:30 -1066.160710 0.0109 MDMin: 21 17:02:31 -1066.160742 0.0089 MDMin: 22 17:02:31 -1066.160772 0.0151 MDMin: 23 17:02:32 -1066.160805 0.0113 MDMin: 24 17:02:33 -1066.160838 0.0124 MDMin: 25 17:02:35 -1066.160849 0.0106 MDMin: 26 17:02:35 -1066.160879 0.0075 MDMin: 27 17:02:37 -1066.160909 0.0160 MDMin: 28 17:02:37 -1066.160924 0.0137 MDMin: 29 17:02:38 -1066.160963 0.0093 MDMin: 30 17:02:39 -1066.160971 0.0083 MDMin: 31 17:02:40 -1066.160983 0.0128 MDMin: 32 17:02:40 -1066.160996 0.0111 MDMin: 33 17:02:41 -1066.161024 0.0106 MDMin: 34 17:02:42 -1066.161032 0.0092 MDMin: 35 17:02:42 -1066.161053 0.0119 MDMin: 36 17:02:43 -1066.161062 0.0074 MDMin: 37 17:02:44 -1066.161068 0.0067 MDMin: 38 17:02:45 -1066.161078 0.0139 MDMin: 39 17:02:46 -1066.161090 0.0119 MDMin: 40 17:02:47 -1066.161120 0.0101 MDMin: 41 17:02:48 -1066.161127 0.0088 MDMin: 42 17:02:48 -1066.161143 0.0121 MDMin: 43 17:02:49 -1066.161154 0.0105 MDMin: 44 17:02:50 -1066.161174 0.0109 MDMin: 45 17:02:51 -1066.161182 0.0093 MDMin: 46 17:02:51 -1066.161201 0.0063 MDMin: 47 17:02:52 -1066.161220 0.0162 MDMin: 48 17:02:52 -1066.161233 0.0139 MDMin: 49 17:02:53 -1066.161267 0.0085 MDMin: 50 17:02:53 -1066.161299 0.0152 MDMin: 51 17:02:54 -1066.161308 0.0129 MDMin: 52 17:02:55 -1066.161332 0.0078 MDMin: 53 17:02:56 -1066.161362 0.0050 MDMin: 54 17:02:56 -1066.161376 0.0182 MDMin: 55 17:02:57 -1066.161390 0.0157 MDMin: 56 17:02:57 -1066.161427 0.0101 MDMin: 57 17:02:57 -1066.161474 0.0063 MDMin: 58 17:02:57 -1066.161495 0.0182 MDMin: 59 17:02:58 -1066.161507 0.0157 MDMin: 60 17:02:59 -1066.161537 0.0097 MDMin: 61 17:03:00 -1066.161573 0.0061 MDMin: 62 17:03:01 -1066.161600 0.0032 MDMin: 63 17:03:02 -1066.161608 0.0026 MDMin: 64 17:03:02 -1066.161609 0.0017 MDMin: 65 17:03:03 -1066.161607 0.0193 MDMin: 66 17:03:04 -1066.161634 0.0143 MDMin: 67 17:03:05 -1066.161678 0.0094 MDMin: 68 17:03:05 -1066.161720 0.0050 MDMin: 69 17:03:06 -1066.161742 0.0189 MDMin: 70 17:03:07 -1066.161754 0.0164 MDMin: 71 17:03:07 -1066.161785 0.0108 MDMin: 72 17:03:08 -1066.161820 0.0064 MDMin: 73 17:03:08 -1066.161843 0.0034 MDMin: 74 17:03:09 -1066.161845 0.0022 MDMin: 75 17:03:09 -1066.161845 0.0018 MDMin: 76 17:03:10 -1066.161839 0.0191 MDMin: 77 17:03:11 -1066.161864 0.0142 MDMin: 78 17:03:12 -1066.161903 0.0093 MDMin: 79 17:03:13 -1066.161939 0.0050 MDMin: 80 17:03:13 -1066.161955 0.0029 MDMin: 81 17:03:14 -1066.161929 0.0196 MDMin: 82 17:03:15 -1066.161945 0.0163 MDMin: 83 17:03:16 -1066.161979 0.0112 MDMin: 84 17:03:16 -1066.162012 0.0061 MDMin: 85 17:03:17 -1066.162027 0.0033 MDMin: 86 17:03:18 -1066.162027 0.0028 MDMin: 87 17:03:18 -1066.162026 0.0026 MDMin: 88 17:03:18 -1066.162024 0.0021 MDMin: 89 17:03:19 -1066.162020 0.0015 MDMin: 90 17:03:19 -1066.162015 0.0012 MDMin: 91 17:03:20 -1066.162012 0.0011 MDMin: 92 17:03:21 -1066.162009 0.0010 MDMin: 93 17:03:22 -1066.162003 0.0009 Optimization terminated successfully. Current function value: 1066.161737 Iterations: 17 Function evaluations: 34 Formation Energy: 1.7003004854836945 Migration Energy: 0.34796491241286276 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:03:25 -1846.621605 0.8500 MDMin: 1 17:03:26 -1846.721221 0.6163 MDMin: 2 17:03:27 -1846.863250 0.2666 MDMin: 3 17:03:27 -1846.920781 0.1321 MDMin: 4 17:03:29 -1846.936847 0.0950 MDMin: 5 17:03:30 -1846.938655 0.0639 MDMin: 6 17:03:30 -1846.941307 0.0441 MDMin: 7 17:03:31 -1846.942497 0.0362 MDMin: 8 17:03:31 -1846.943229 0.0296 MDMin: 9 17:03:32 -1846.943816 0.0372 MDMin: 10 17:03:33 -1846.943915 0.0209 MDMin: 11 17:03:33 -1846.944046 0.0206 MDMin: 12 17:03:34 -1846.944241 0.0170 MDMin: 13 17:03:35 -1846.944338 0.0161 MDMin: 14 17:03:35 -1846.944441 0.0136 MDMin: 15 17:03:36 -1846.944482 0.0144 MDMin: 16 17:03:37 -1846.944567 0.0121 MDMin: 17 17:03:38 -1846.944609 0.0126 MDMin: 18 17:03:39 -1846.944662 0.0112 MDMin: 19 17:03:39 -1846.944708 0.0119 MDMin: 20 17:03:40 -1846.944741 0.0112 MDMin: 21 17:03:41 -1846.944785 0.0087 MDMin: 22 17:03:42 -1846.944814 0.0162 MDMin: 23 17:03:43 -1846.944864 0.0100 MDMin: 24 17:03:44 -1846.944907 0.0147 MDMin: 25 17:03:45 -1846.944926 0.0114 MDMin: 26 17:03:47 -1846.944962 0.0074 MDMin: 27 17:03:47 -1846.944996 0.0166 MDMin: 28 17:03:48 -1846.945011 0.0143 MDMin: 29 17:03:49 -1846.945051 0.0088 MDMin: 30 17:03:50 -1846.945081 0.0152 MDMin: 31 17:03:50 -1846.945092 0.0130 MDMin: 32 17:03:51 -1846.945120 0.0077 MDMin: 33 17:03:52 -1846.945156 0.0054 MDMin: 34 17:03:53 -1846.945182 0.0184 MDMin: 35 17:03:53 -1846.945198 0.0160 MDMin: 36 17:03:55 -1846.945238 0.0100 MDMin: 37 17:03:55 -1846.945290 0.0065 MDMin: 38 17:03:57 -1846.945313 0.0184 MDMin: 39 17:03:57 -1846.945325 0.0159 MDMin: 40 17:03:58 -1846.945357 0.0097 MDMin: 41 17:04:00 -1846.945397 0.0062 MDMin: 42 17:04:01 -1846.945430 0.0032 MDMin: 43 17:04:01 -1846.945445 0.0025 MDMin: 44 17:04:02 -1846.945447 0.0017 MDMin: 45 17:04:02 -1846.945450 0.0015 MDMin: 46 17:04:03 -1846.945452 0.0196 MDMin: 47 17:04:04 -1846.945481 0.0148 MDMin: 48 17:04:05 -1846.945527 0.0099 MDMin: 49 17:04:06 -1846.945575 0.0052 MDMin: 50 17:04:07 -1846.945607 0.0031 MDMin: 51 17:04:07 -1846.945595 0.0200 MDMin: 52 17:04:08 -1846.945612 0.0167 MDMin: 53 17:04:09 -1846.945650 0.0116 MDMin: 54 17:04:10 -1846.945691 0.0063 MDMin: 55 17:04:11 -1846.945716 0.0034 MDMin: 56 17:04:13 -1846.945719 0.0029 MDMin: 57 17:04:13 -1846.945720 0.0028 MDMin: 58 17:04:14 -1846.945721 0.0023 MDMin: 59 17:04:15 -1846.945722 0.0017 MDMin: 60 17:04:16 -1846.945722 0.0013 MDMin: 61 17:04:17 -1846.945722 0.0012 MDMin: 62 17:04:17 -1846.945721 0.0011 MDMin: 63 17:04:18 -1846.945721 0.0010 Optimization terminated successfully. Current function value: 1846.945473 Iterations: 17 Function evaluations: 34 Formation Energy: 1.6980656182347502 Migration Energy: 0.3464666890636181 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:04:20 -2936.282645 0.8516 MDMin: 1 17:04:21 -2936.382416 0.6174 MDMin: 2 17:04:22 -2936.524475 0.2665 MDMin: 3 17:04:22 -2936.582025 0.1323 MDMin: 4 17:04:23 -2936.598069 0.0949 MDMin: 5 17:04:24 -2936.599813 0.0654 MDMin: 6 17:04:25 -2936.602492 0.0444 MDMin: 7 17:04:25 -2936.603755 0.0362 MDMin: 8 17:04:26 -2936.604538 0.0294 MDMin: 9 17:04:27 -2936.605163 0.0403 MDMin: 10 17:04:28 -2936.605264 0.0207 MDMin: 11 17:04:29 -2936.605418 0.0205 MDMin: 12 17:04:30 -2936.605624 0.0170 MDMin: 13 17:04:31 -2936.605741 0.0162 MDMin: 14 17:04:32 -2936.605857 0.0136 MDMin: 15 17:04:34 -2936.605901 0.0144 MDMin: 16 17:04:35 -2936.605998 0.0122 MDMin: 17 17:04:36 -2936.606045 0.0128 MDMin: 18 17:04:37 -2936.606114 0.0118 MDMin: 19 17:04:39 -2936.606162 0.0122 MDMin: 20 17:04:40 -2936.606206 0.0117 MDMin: 21 17:04:42 -2936.606257 0.0086 MDMin: 22 17:04:43 -2936.606286 0.0164 MDMin: 23 17:04:44 -2936.606345 0.0098 MDMin: 24 17:04:45 -2936.606391 0.0150 MDMin: 25 17:04:46 -2936.606419 0.0101 MDMin: 26 17:04:46 -2936.606461 0.0068 MDMin: 27 17:04:48 -2936.606489 0.0175 MDMin: 28 17:04:48 -2936.606523 0.0124 MDMin: 29 17:04:49 -2936.606576 0.0078 MDMin: 30 17:04:50 -2936.606610 0.0174 MDMin: 31 17:04:50 -2936.606622 0.0150 MDMin: 32 17:04:51 -2936.606653 0.0088 MDMin: 33 17:04:51 -2936.606694 0.0059 MDMin: 34 17:04:53 -2936.606731 0.0032 MDMin: 35 17:04:54 -2936.606745 0.0198 MDMin: 36 17:04:55 -2936.606767 0.0164 MDMin: 37 17:04:55 -2936.606812 0.0111 MDMin: 38 17:04:56 -2936.606866 0.0063 MDMin: 39 17:04:57 -2936.606910 0.0034 MDMin: 40 17:04:57 -2936.606916 0.0197 MDMin: 41 17:04:58 -2936.606930 0.0172 MDMin: 42 17:04:59 -2936.606966 0.0116 MDMin: 43 17:05:00 -2936.607004 0.0069 MDMin: 44 17:05:00 -2936.607026 0.0050 MDMin: 45 17:05:01 -2936.607031 0.0044 MDMin: 46 17:05:02 -2936.607039 0.0034 MDMin: 47 17:05:02 -2936.607048 0.0022 MDMin: 48 17:05:03 -2936.607052 0.0022 MDMin: 49 17:05:03 -2936.607053 0.0013 MDMin: 50 17:05:04 -2936.607054 0.0012 MDMin: 51 17:05:05 -2936.607056 0.0010 MDMin: 52 17:05:06 -2936.607057 0.0010 MDMin: 53 17:05:06 -2936.607056 0.0198 MDMin: 54 17:05:07 -2936.607085 0.0152 MDMin: 55 17:05:08 -2936.607129 0.0101 MDMin: 56 17:05:08 -2936.607173 0.0051 MDMin: 57 17:05:09 -2936.607199 0.0032 MDMin: 58 17:05:09 -2936.607199 0.0199 MDMin: 59 17:05:10 -2936.607218 0.0164 MDMin: 60 17:05:11 -2936.607256 0.0114 MDMin: 61 17:05:11 -2936.607296 0.0062 MDMin: 62 17:05:12 -2936.607319 0.0033 MDMin: 63 17:05:13 -2936.607321 0.0036 MDMin: 64 17:05:14 -2936.607321 0.0022 MDMin: 65 17:05:15 -2936.607320 0.0018 MDMin: 66 17:05:15 -2936.607319 0.0017 MDMin: 67 17:05:16 -2936.607318 0.0014 MDMin: 68 17:05:17 -2936.607316 0.0011 MDMin: 69 17:05:18 -2936.607313 0.0010 MDMin: 70 17:05:19 -2936.607312 0.0009 Optimization terminated successfully. Current function value: 2936.607071 Iterations: 17 Function evaluations: 34 Formation Energy: 1.697191926994492 Migration Energy: 0.34574430961356484 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.34796491241286276, 1.7003004854836945] [6, 0.3464666890636181, 1.6980656182347502] [7, 0.34574430961356484, 1.697191926994492] [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: [0.34796491241286276, 0.3464666890636181] Fitting Results: (array([0.34440869, 0.44452781]), 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: [0.3464666890636181, 0.34574430961356484] Fitting Results: (array([0.3445157 , 0.42141456]), 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: [0.34796491241286276, 0.3464666890636181, 0.34574430961356484] Fitting Results: (array([0.34445666, 0.43781886]), array([4.4411842e-10]), 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: [1.7003004854836945, 1.6980656182347502] Fitting Results: (array([1.69499575, 0.66309248]), 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: [1.6980656182347502, 1.697191926994492] Fitting Results: (array([1.69570596, 0.50968533]), 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: [1.7003004854836945, 1.6980656182347502, 1.697191926994492] Fitting Results: (array([1.69531413, 0.61856391]), array([1.95644643e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.34451569574575763, 5.9035353206782215e-05] Vacancy Formation Energy: [1.6957059639401946, 0.00039182916074875784] 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" 0.34451569574575763 "source-unit" "eV" "source-std-uncert-value" 5.9035353206782215e-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" [ "bcc" ] } "host-a" { "source-value" 2.863657310605049 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657310605049 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657310605049 "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" [ "Fe" ] } } { "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" 1.6957059639401946 "source-unit" "eV" "source-std-uncert-value" 0.00039182916074875784 } "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" 2.863657310605049 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657310605049 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657310605049 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.580000022454431 "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" 2.863657310605049 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863657310605049 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863657310605049 "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" [ "Fe" ] } } ]