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_006 hcp [2.9413027772679934, 4.803127322225081] 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 17:25:22 -1204.812926 1.398181 MDMin: 1 17:25:23 -1204.959731 1.119865 MDMin: 2 17:25:23 -1205.201990 0.467465 MDMin: 3 17:25:23 -1205.322178 0.129405 MDMin: 4 17:25:23 -1205.354560 0.144539 MDMin: 5 17:25:23 -1205.362395 0.056228 MDMin: 6 17:25:24 -1205.368681 0.047566 MDMin: 7 17:25:24 -1205.374215 0.040557 MDMin: 8 17:25:24 -1205.378156 0.086559 MDMin: 9 17:25:24 -1205.379316 0.048977 MDMin: 10 17:25:24 -1205.379865 0.021017 MDMin: 11 17:25:25 -1205.380741 0.018669 MDMin: 12 17:25:25 -1205.381791 0.030664 MDMin: 13 17:25:25 -1205.382777 0.068820 MDMin: 14 17:25:25 -1205.383240 0.084297 MDMin: 15 17:25:25 -1205.383357 0.034229 MDMin: 16 17:25:25 -1205.383650 0.020882 MDMin: 17 17:25:26 -1205.383976 0.026206 MDMin: 18 17:25:26 -1205.384280 0.033457 MDMin: 19 17:25:26 -1205.384496 0.027134 MDMin: 20 17:25:26 -1205.384658 0.017144 MDMin: 21 17:25:26 -1205.384834 0.012754 MDMin: 22 17:25:27 -1205.385040 0.019200 MDMin: 23 17:25:27 -1205.385222 0.024748 MDMin: 24 17:25:27 -1205.385347 0.020575 MDMin: 25 17:25:27 -1205.385438 0.008775 MDMin: 26 17:25:27 -1205.385549 0.009561 MDMin: 27 17:25:27 -1205.385681 0.011904 MDMin: 28 17:25:28 -1205.385804 0.020562 MDMin: 29 17:25:28 -1205.385882 0.014808 MDMin: 30 17:25:28 -1205.385935 0.006330 MDMin: 31 17:25:28 -1205.386006 0.004777 MDMin: 32 17:25:28 -1205.386095 0.008310 MDMin: 33 17:25:28 -1205.386185 0.014237 MDMin: 34 17:25:28 -1205.386245 0.015755 MDMin: 35 17:25:29 -1205.386273 0.002862 MDMin: 36 17:25:29 -1205.386319 0.002523 MDMin: 37 17:25:29 -1205.386381 0.002770 MDMin: 38 17:25:29 -1205.386453 0.006566 MDMin: 39 17:25:29 -1205.386521 0.015457 MDMin: 40 17:25:29 -1205.386545 0.006307 MDMin: 41 17:25:29 -1205.386564 0.001962 MDMin: 42 17:25:29 -1205.386594 0.001833 MDMin: 43 17:25:29 -1205.386634 0.002082 MDMin: 44 17:25:30 -1205.386679 0.005352 MDMin: 45 17:25:30 -1205.386719 0.011735 MDMin: 46 17:25:30 -1205.386731 0.001650 MDMin: 47 17:25:30 -1205.386748 0.001437 MDMin: 48 17:25:30 -1205.386771 0.001603 MDMin: 49 17:25:30 -1205.386800 0.002637 MDMin: 50 17:25:30 -1205.386828 0.007158 MDMin: 51 17:25:30 -1205.386841 0.004890 MDMin: 52 17:25:30 -1205.386847 0.001175 MDMin: 53 17:25:30 -1205.386858 0.001141 MDMin: 54 17:25:30 -1205.386874 0.001119 MDMin: 55 17:25:31 -1205.386893 0.001810 MDMin: 56 17:25:31 -1205.386913 0.004618 MDMin: 57 17:25:31 -1205.386925 0.006780 MDMin: 58 17:25:31 -1205.386927 0.003338 MDMin: 59 17:25:31 -1205.386933 0.001555 MDMin: 60 17:25:31 -1205.386941 0.001574 MDMin: 61 17:25:31 -1205.386949 0.001748 MDMin: 62 17:25:31 -1205.386958 0.002930 MDMin: 63 17:25:31 -1205.386964 0.002706 MDMin: 64 17:25:31 -1205.386969 0.001383 MDMin: 65 17:25:31 -1205.386973 0.001000 Optimization terminated successfully. Current function value: 1205.385122 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4322767091543938 Migration Energy: 0.7561324793534823 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:25:33 -2087.455241 1.401323 MDMin: 1 17:25:33 -2087.602664 1.122200 MDMin: 2 17:25:33 -2087.845877 0.468026 MDMin: 3 17:25:33 -2087.966052 0.130249 MDMin: 4 17:25:33 -2087.997679 0.141572 MDMin: 5 17:25:34 -2088.004873 0.060313 MDMin: 6 17:25:34 -2088.010957 0.048927 MDMin: 7 17:25:34 -2088.016199 0.036608 MDMin: 8 17:25:34 -2088.020129 0.059193 MDMin: 9 17:25:34 -2088.021870 0.060040 MDMin: 10 17:25:34 -2088.022468 0.022158 MDMin: 11 17:25:34 -2088.023425 0.019977 MDMin: 12 17:25:34 -2088.024560 0.030717 MDMin: 13 17:25:34 -2088.025617 0.059757 MDMin: 14 17:25:34 -2088.026152 0.067477 MDMin: 15 17:25:34 -2088.026321 0.020281 MDMin: 16 17:25:35 -2088.026678 0.015589 MDMin: 17 17:25:35 -2088.027127 0.020766 MDMin: 18 17:25:35 -2088.027539 0.041851 MDMin: 19 17:25:35 -2088.027771 0.033310 MDMin: 20 17:25:35 -2088.027899 0.007488 MDMin: 21 17:25:35 -2088.028089 0.006791 MDMin: 22 17:25:35 -2088.028350 0.007219 MDMin: 23 17:25:35 -2088.028629 0.011738 MDMin: 24 17:25:35 -2088.028868 0.028950 MDMin: 25 17:25:35 -2088.028924 0.004355 MDMin: 26 17:25:35 -2088.029019 0.004048 MDMin: 27 17:25:35 -2088.029144 0.003765 MDMin: 28 17:25:36 -2088.029296 0.003703 MDMin: 29 17:25:36 -2088.029445 0.006684 MDMin: 30 17:25:36 -2088.029534 0.011043 MDMin: 31 17:25:36 -2088.029546 0.006616 MDMin: 32 17:25:36 -2088.029583 0.003046 MDMin: 33 17:25:36 -2088.029622 0.002479 MDMin: 34 17:25:36 -2088.029678 0.002633 MDMin: 35 17:25:36 -2088.029739 0.003291 MDMin: 36 17:25:37 -2088.029798 0.004488 MDMin: 37 17:25:37 -2088.029826 0.003152 MDMin: 38 17:25:37 -2088.029851 0.002106 MDMin: 39 17:25:37 -2088.029883 0.001977 MDMin: 40 17:25:37 -2088.029925 0.002416 MDMin: 41 17:25:37 -2088.029969 0.003371 MDMin: 42 17:25:37 -2088.029999 0.004890 MDMin: 43 17:25:37 -2088.030012 0.001549 MDMin: 44 17:25:37 -2088.030033 0.001333 MDMin: 45 17:25:37 -2088.030063 0.001655 MDMin: 46 17:25:38 -2088.030098 0.003470 MDMin: 47 17:25:38 -2088.030134 0.010152 MDMin: 48 17:25:38 -2088.030150 0.008207 MDMin: 49 17:25:38 -2088.030156 0.002134 MDMin: 50 17:25:38 -2088.030169 0.001542 MDMin: 51 17:25:39 -2088.030188 0.002223 MDMin: 52 17:25:39 -2088.030209 0.004501 MDMin: 53 17:25:39 -2088.030228 0.008431 MDMin: 54 17:25:39 -2088.030237 0.002832 MDMin: 55 17:25:39 -2088.030246 0.001602 MDMin: 56 17:25:39 -2088.030259 0.001828 MDMin: 57 17:25:39 -2088.030274 0.003297 MDMin: 58 17:25:39 -2088.030290 0.006245 MDMin: 59 17:25:40 -2088.030298 0.004332 MDMin: 60 17:25:40 -2088.030304 0.001156 MDMin: 61 17:25:40 -2088.030312 0.001169 MDMin: 62 17:25:40 -2088.030324 0.001716 MDMin: 63 17:25:40 -2088.030337 0.003797 MDMin: 64 17:25:40 -2088.030348 0.006343 MDMin: 65 17:25:40 -2088.030351 0.000888 Optimization terminated successfully. Current function value: 2088.028507 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4316288887698647 Migration Energy: 0.7575015550514763 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:25:43 -3319.276374 1.402680 MDMin: 1 17:25:43 -3319.424090 1.123629 MDMin: 2 17:25:43 -3319.667803 0.468630 MDMin: 3 17:25:44 -3319.788242 0.130504 MDMin: 4 17:25:44 -3319.819748 0.141602 MDMin: 5 17:25:44 -3319.826689 0.063574 MDMin: 6 17:25:44 -3319.832666 0.049863 MDMin: 7 17:25:44 -3319.837705 0.037327 MDMin: 8 17:25:44 -3319.841570 0.048703 MDMin: 9 17:25:44 -3319.843572 0.057943 MDMin: 10 17:25:44 -3319.844350 0.022646 MDMin: 11 17:25:44 -3319.845344 0.020682 MDMin: 12 17:25:44 -3319.846485 0.040093 MDMin: 13 17:25:45 -3319.847464 0.082220 MDMin: 14 17:25:45 -3319.847880 0.053857 MDMin: 15 17:25:45 -3319.848152 0.014254 MDMin: 16 17:25:45 -3319.848563 0.011773 MDMin: 17 17:25:45 -3319.849095 0.018517 MDMin: 18 17:25:45 -3319.849636 0.037249 MDMin: 19 17:25:45 -3319.849962 0.051873 MDMin: 20 17:25:45 -3319.850051 0.014120 MDMin: 21 17:25:46 -3319.850257 0.010920 MDMin: 22 17:25:46 -3319.850511 0.016704 MDMin: 23 17:25:46 -3319.850752 0.026988 MDMin: 24 17:25:46 -3319.850902 0.024153 MDMin: 25 17:25:46 -3319.850985 0.006008 MDMin: 26 17:25:46 -3319.851109 0.005870 MDMin: 27 17:25:46 -3319.851268 0.007468 MDMin: 28 17:25:47 -3319.851441 0.016674 MDMin: 29 17:25:47 -3319.851562 0.026576 MDMin: 30 17:25:47 -3319.851598 0.004274 MDMin: 31 17:25:47 -3319.851668 0.004225 MDMin: 32 17:25:47 -3319.851763 0.005634 MDMin: 33 17:25:47 -3319.851865 0.012545 MDMin: 34 17:25:47 -3319.851939 0.020316 MDMin: 35 17:25:47 -3319.851963 0.002825 MDMin: 36 17:25:47 -3319.852006 0.002609 MDMin: 37 17:25:47 -3319.852067 0.003247 MDMin: 38 17:25:47 -3319.852135 0.007451 MDMin: 39 17:25:48 -3319.852197 0.017484 MDMin: 40 17:25:48 -3319.852217 0.003443 MDMin: 41 17:25:48 -3319.852240 0.002117 MDMin: 42 17:25:48 -3319.852274 0.002707 MDMin: 43 17:25:48 -3319.852316 0.004828 MDMin: 44 17:25:48 -3319.852356 0.010857 MDMin: 45 17:25:48 -3319.852377 0.007575 MDMin: 46 17:25:48 -3319.852388 0.001280 MDMin: 47 17:25:48 -3319.852408 0.001277 MDMin: 48 17:25:48 -3319.852435 0.001279 MDMin: 49 17:25:49 -3319.852468 0.001761 MDMin: 50 17:25:49 -3319.852505 0.005444 MDMin: 51 17:25:49 -3319.852533 0.013445 MDMin: 52 17:25:49 -3319.852539 0.004739 MDMin: 53 17:25:49 -3319.852552 0.003891 MDMin: 54 17:25:49 -3319.852565 0.003065 MDMin: 55 17:25:49 -3319.852578 0.003289 MDMin: 56 17:25:49 -3319.852592 0.003914 MDMin: 57 17:25:49 -3319.852605 0.004433 MDMin: 58 17:25:49 -3319.852616 0.003494 MDMin: 59 17:25:49 -3319.852625 0.002826 MDMin: 60 17:25:49 -3319.852636 0.002837 MDMin: 61 17:25:50 -3319.852648 0.003596 MDMin: 62 17:25:50 -3319.852659 0.004079 MDMin: 63 17:25:50 -3319.852667 0.003393 MDMin: 64 17:25:50 -3319.852675 0.002540 MDMin: 65 17:25:50 -3319.852684 0.002628 MDMin: 66 17:25:50 -3319.852693 0.003229 MDMin: 67 17:25:50 -3319.852702 0.003947 MDMin: 68 17:25:50 -3319.852710 0.003294 MDMin: 69 17:25:50 -3319.852716 0.002465 MDMin: 70 17:25:50 -3319.852723 0.002405 MDMin: 71 17:25:50 -3319.852731 0.003085 MDMin: 72 17:25:51 -3319.852738 0.003807 MDMin: 73 17:25:51 -3319.852744 0.003365 MDMin: 74 17:25:51 -3319.852750 0.002338 MDMin: 75 17:25:51 -3319.852755 0.002244 MDMin: 76 17:25:51 -3319.852762 0.002772 MDMin: 77 17:25:51 -3319.852768 0.003604 MDMin: 78 17:25:51 -3319.852773 0.003235 MDMin: 79 17:25:51 -3319.852778 0.002210 MDMin: 80 17:25:51 -3319.852782 0.001962 MDMin: 81 17:25:52 -3319.852788 0.002448 MDMin: 82 17:25:52 -3319.852793 0.003190 MDMin: 83 17:25:52 -3319.852797 0.003108 MDMin: 84 17:25:52 -3319.852801 0.001999 MDMin: 85 17:25:52 -3319.852805 0.001729 MDMin: 86 17:25:52 -3319.852809 0.002053 MDMin: 87 17:25:52 -3319.852813 0.002813 MDMin: 88 17:25:52 -3319.852817 0.002862 MDMin: 89 17:25:52 -3319.852820 0.001873 MDMin: 90 17:25:53 -3319.852823 0.001477 MDMin: 91 17:25:53 -3319.852827 0.001755 MDMin: 92 17:25:53 -3319.852830 0.002371 MDMin: 93 17:25:53 -3319.852834 0.002669 MDMin: 94 17:25:53 -3319.852836 0.001734 MDMin: 95 17:25:53 -3319.852839 0.001329 MDMin: 96 17:25:53 -3319.852841 0.001453 MDMin: 97 17:25:53 -3319.852845 0.002028 MDMin: 98 17:25:53 -3319.852847 0.002375 MDMin: 99 17:25:53 -3319.852850 0.001707 MDMin: 100 17:25:54 -3319.852851 0.001174 MDMin: 101 17:25:54 -3319.852854 0.001260 MDMin: 102 17:25:54 -3319.852856 0.001658 MDMin: 103 17:25:54 -3319.852859 0.002131 MDMin: 104 17:25:54 -3319.852860 0.001647 MDMin: 105 17:25:54 -3319.852862 0.001117 MDMin: 106 17:25:54 -3319.852864 0.001098 MDMin: 107 17:25:54 -3319.852866 0.001470 MDMin: 108 17:25:54 -3319.852868 0.001824 MDMin: 109 17:25:54 -3319.852869 0.001554 MDMin: 110 17:25:54 -3319.852870 0.001012 MDMin: 111 17:25:55 -3319.852872 0.000974 Optimization terminated successfully. Current function value: 3319.851041 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4313041441191672 Migration Energy: 0.7572880673269538 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7561324793534823, 1.4322767091543938] [6, 0.7575015550514763, 1.4316288887698647] [7, 0.7572880673269538, 1.4313041441191672] [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: [0.7561324793534823, 0.7575015550514763] Fitting Results: (array([ 0.75938215, -0.40620927]), 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: [0.7575015550514763, 0.7572880673269538] Fitting Results: (array([0.75692497, 0.12454235]), 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: [0.7561324793534823, 0.7575015550514763, 0.7572880673269538] Fitting Results: (array([ 0.7582806 , -0.25215119]), array([2.34185179e-07]), 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: [1.4322767091543938, 1.4316288887698647] Fitting Results: (array([1.43073903, 0.19221044]), 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: [1.4316288887698647, 1.4313041441191672] Fitting Results: (array([1.43075182, 0.18944631]), 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: [1.4322767091543938, 1.4316288887698647, 1.4313041441191672] Fitting Results: (array([1.43074476, 0.19140812]), array([6.35176006e-12]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.756924970094695, 0.0013563042377905017] Vacancy Formation Energy: [1.4307518225085323, 3.0965195478859105e-05] FIRE Uncertainty: 3.0149602935125586e-05 [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" 0.756924970094695 "source-unit" "eV" "source-std-uncert-value" 0.0013563042377905017 } "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" 2.9413027772679934 "source-unit" "angstrom" } "host-b" { "source-value" 2.9413027772679934 "source-unit" "angstrom" } "host-c" { "source-value" 4.803127322225081 "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" 1.4307518225085323 "source-unit" "eV" "source-std-uncert-value" 3.0965195478859105e-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" 2.9413027772679934 "source-unit" "angstrom" } "host-b" { "source-value" 2.9413027772679934 "source-unit" "angstrom" } "host-c" { "source-value" 4.803127322225081 "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" -9.699385789399075 "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" 2.9413027772679934 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9413027772679934 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.803127322225081 "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" ] } } ]