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: Pt EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_001 fcc [3.9756741225719447] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 11:48:10 -1400.454014 2.338937 MDMin: 1 11:48:10 -1400.821578 1.512840 MDMin: 2 11:48:11 -1401.168044 0.290226 MDMin: 3 11:48:11 -1401.243367 0.253913 MDMin: 4 11:48:11 -1401.264020 0.189521 MDMin: 5 11:48:11 -1401.280107 0.062853 MDMin: 6 11:48:11 -1401.287292 0.061100 MDMin: 7 11:48:12 -1401.294076 0.057082 MDMin: 8 11:48:12 -1401.298640 0.128719 MDMin: 9 11:48:12 -1401.300009 0.061383 MDMin: 10 11:48:13 -1401.301457 0.044395 MDMin: 11 11:48:13 -1401.303024 0.063240 MDMin: 12 11:48:13 -1401.304307 0.090829 MDMin: 13 11:48:13 -1401.305021 0.053521 MDMin: 14 11:48:13 -1401.305680 0.030936 MDMin: 15 11:48:14 -1401.306478 0.035298 MDMin: 16 11:48:14 -1401.307324 0.041374 MDMin: 17 11:48:14 -1401.307984 0.045274 MDMin: 18 11:48:14 -1401.308411 0.022742 MDMin: 19 11:48:15 -1401.308880 0.020609 MDMin: 20 11:48:15 -1401.309440 0.022451 MDMin: 21 11:48:15 -1401.309995 0.033703 MDMin: 22 11:48:16 -1401.310371 0.030979 MDMin: 23 11:48:16 -1401.310610 0.015667 MDMin: 24 11:48:16 -1401.310909 0.010409 MDMin: 25 11:48:16 -1401.311270 0.016447 MDMin: 26 11:48:16 -1401.311609 0.033620 MDMin: 27 11:48:16 -1401.311786 0.027360 MDMin: 28 11:48:17 -1401.311900 0.008676 MDMin: 29 11:48:17 -1401.312070 0.008821 MDMin: 30 11:48:17 -1401.312289 0.012924 MDMin: 31 11:48:17 -1401.312503 0.024700 MDMin: 32 11:48:17 -1401.312606 0.018584 MDMin: 33 11:48:17 -1401.312662 0.006036 MDMin: 34 11:48:17 -1401.312763 0.005753 MDMin: 35 11:48:17 -1401.312901 0.005236 MDMin: 36 11:48:17 -1401.313064 0.004920 MDMin: 37 11:48:18 -1401.313234 0.006158 MDMin: 38 11:48:18 -1401.313351 0.018024 MDMin: 39 11:48:18 -1401.313360 0.011087 MDMin: 40 11:48:18 -1401.313392 0.005494 MDMin: 41 11:48:18 -1401.313408 0.003215 MDMin: 42 11:48:19 -1401.313442 0.003237 MDMin: 43 11:48:19 -1401.313487 0.002827 MDMin: 44 11:48:19 -1401.313539 0.003631 MDMin: 45 11:48:19 -1401.313583 0.007787 MDMin: 46 11:48:19 -1401.313596 0.002808 MDMin: 47 11:48:19 -1401.313613 0.002352 MDMin: 48 11:48:19 -1401.313636 0.003344 MDMin: 49 11:48:19 -1401.313661 0.007623 MDMin: 50 11:48:19 -1401.313677 0.009600 MDMin: 51 11:48:19 -1401.313682 0.002236 MDMin: 52 11:48:20 -1401.313694 0.001908 MDMin: 53 11:48:20 -1401.313709 0.002859 MDMin: 54 11:48:20 -1401.313725 0.006212 MDMin: 55 11:48:20 -1401.313733 0.005083 MDMin: 56 11:48:20 -1401.313737 0.001652 MDMin: 57 11:48:20 -1401.313745 0.001478 MDMin: 58 11:48:20 -1401.313755 0.001612 MDMin: 59 11:48:20 -1401.313769 0.002013 MDMin: 60 11:48:21 -1401.313782 0.006544 MDMin: 61 11:48:21 -1401.313786 0.002324 MDMin: 62 11:48:21 -1401.313788 0.001178 MDMin: 63 11:48:21 -1401.313792 0.001274 MDMin: 64 11:48:21 -1401.313799 0.001064 MDMin: 65 11:48:21 -1401.313807 0.001419 MDMin: 66 11:48:21 -1401.313815 0.003950 MDMin: 67 11:48:22 -1401.313817 0.001207 MDMin: 68 11:48:22 -1401.313820 0.000937 Optimization terminated successfully. Current function value: 1401.310363 Iterations: 15 Function evaluations: 30 Formation Energy: 1.891902572006984 Migration Energy: 0.8393898809820257 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:48:23 -2743.924858 2.350775 MDMin: 1 11:48:23 -2744.295811 1.517593 MDMin: 2 11:48:24 -2744.643749 0.289436 MDMin: 3 11:48:24 -2744.719079 0.257635 MDMin: 4 11:48:24 -2744.740129 0.189906 MDMin: 5 11:48:24 -2744.756254 0.065159 MDMin: 6 11:48:24 -2744.763333 0.062386 MDMin: 7 11:48:24 -2744.769782 0.060271 MDMin: 8 11:48:24 -2744.773750 0.133747 MDMin: 9 11:48:24 -2744.774902 0.043723 MDMin: 10 11:48:25 -2744.776381 0.046099 MDMin: 11 11:48:25 -2744.777880 0.066433 MDMin: 12 11:48:25 -2744.779000 0.084703 MDMin: 13 11:48:25 -2744.779578 0.044828 MDMin: 14 11:48:25 -2744.780210 0.027249 MDMin: 15 11:48:25 -2744.780985 0.031489 MDMin: 16 11:48:25 -2744.781785 0.038165 MDMin: 17 11:48:25 -2744.782380 0.041053 MDMin: 18 11:48:25 -2744.782782 0.020249 MDMin: 19 11:48:26 -2744.783257 0.019798 MDMin: 20 11:48:26 -2744.783834 0.021876 MDMin: 21 11:48:26 -2744.784413 0.034246 MDMin: 22 11:48:26 -2744.784807 0.030495 MDMin: 23 11:48:26 -2744.785059 0.015077 MDMin: 24 11:48:26 -2744.785380 0.013731 MDMin: 25 11:48:26 -2744.785774 0.021426 MDMin: 26 11:48:26 -2744.786148 0.041134 MDMin: 27 11:48:26 -2744.786349 0.028403 MDMin: 28 11:48:27 -2744.786496 0.009558 MDMin: 29 11:48:27 -2744.786711 0.009423 MDMin: 30 11:48:27 -2744.786988 0.014340 MDMin: 31 11:48:27 -2744.787265 0.026481 MDMin: 32 11:48:27 -2744.787416 0.022629 MDMin: 33 11:48:27 -2744.787504 0.006146 MDMin: 34 11:48:27 -2744.787651 0.006234 MDMin: 35 11:48:27 -2744.787853 0.005733 MDMin: 36 11:48:28 -2744.788091 0.012422 MDMin: 37 11:48:28 -2744.788294 0.028122 MDMin: 38 11:48:28 -2744.788347 0.005166 MDMin: 39 11:48:28 -2744.788435 0.004626 MDMin: 40 11:48:28 -2744.788558 0.004722 MDMin: 41 11:48:28 -2744.788707 0.005906 MDMin: 42 11:48:28 -2744.788852 0.018325 MDMin: 43 11:48:28 -2744.788906 0.011195 MDMin: 44 11:48:29 -2744.788928 0.003724 MDMin: 45 11:48:29 -2744.788979 0.003849 MDMin: 46 11:48:29 -2744.789048 0.003713 MDMin: 47 11:48:29 -2744.789128 0.008240 MDMin: 48 11:48:29 -2744.789190 0.012630 MDMin: 49 11:48:29 -2744.789213 0.003166 MDMin: 50 11:48:29 -2744.789250 0.002873 MDMin: 51 11:48:29 -2744.789301 0.002937 MDMin: 52 11:48:30 -2744.789362 0.003546 MDMin: 53 11:48:30 -2744.789422 0.011215 MDMin: 54 11:48:30 -2744.789442 0.005264 MDMin: 55 11:48:30 -2744.789453 0.002291 MDMin: 56 11:48:30 -2744.789476 0.002291 MDMin: 57 11:48:30 -2744.789507 0.002068 MDMin: 58 11:48:30 -2744.789546 0.002663 MDMin: 59 11:48:30 -2744.789586 0.006837 MDMin: 60 11:48:31 -2744.789602 0.007777 MDMin: 61 11:48:31 -2744.789606 0.004412 MDMin: 62 11:48:31 -2744.789617 0.002033 MDMin: 63 11:48:31 -2744.789631 0.002043 MDMin: 64 11:48:31 -2744.789648 0.002300 MDMin: 65 11:48:31 -2744.789665 0.004384 MDMin: 66 11:48:31 -2744.789676 0.003251 MDMin: 67 11:48:31 -2744.789684 0.001520 MDMin: 68 11:48:31 -2744.789694 0.001624 MDMin: 69 11:48:31 -2744.789707 0.001975 MDMin: 70 11:48:32 -2744.789721 0.003166 MDMin: 71 11:48:32 -2744.789730 0.003758 MDMin: 72 11:48:32 -2744.789735 0.001318 MDMin: 73 11:48:32 -2744.789742 0.001208 MDMin: 74 11:48:32 -2744.789753 0.001291 MDMin: 75 11:48:32 -2744.789766 0.001508 MDMin: 76 11:48:32 -2744.789779 0.003757 MDMin: 77 11:48:32 -2744.789783 0.002090 MDMin: 78 11:48:32 -2744.789786 0.001060 MDMin: 79 11:48:33 -2744.789791 0.001092 MDMin: 80 11:48:33 -2744.789798 0.001002 MDMin: 81 11:48:33 -2744.789807 0.001135 MDMin: 82 11:48:33 -2744.789817 0.002414 MDMin: 83 11:48:33 -2744.789822 0.003170 MDMin: 84 11:48:33 -2744.789823 0.001770 MDMin: 85 11:48:33 -2744.789826 0.000945 Optimization terminated successfully. Current function value: 2744.786301 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8895134073009103 Migration Energy: 0.8409927907055135 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:48:34 -4748.124419 2.354282 MDMin: 1 11:48:35 -4748.496389 1.518840 MDMin: 2 11:48:35 -4748.844715 0.289029 MDMin: 3 11:48:35 -4748.920040 0.258972 MDMin: 4 11:48:35 -4748.941227 0.190134 MDMin: 5 11:48:35 -4748.957409 0.065903 MDMin: 6 11:48:35 -4748.964526 0.062735 MDMin: 7 11:48:35 -4748.970974 0.061089 MDMin: 8 11:48:36 -4748.974860 0.135747 MDMin: 9 11:48:36 -4748.975992 0.041078 MDMin: 10 11:48:36 -4748.977450 0.046108 MDMin: 11 11:48:36 -4748.978883 0.063898 MDMin: 12 11:48:36 -4748.979932 0.078262 MDMin: 13 11:48:36 -4748.980475 0.043206 MDMin: 14 11:48:36 -4748.981066 0.026674 MDMin: 15 11:48:37 -4748.981781 0.029369 MDMin: 16 11:48:37 -4748.982512 0.037066 MDMin: 17 11:48:37 -4748.983052 0.038853 MDMin: 18 11:48:37 -4748.983418 0.019205 MDMin: 19 11:48:37 -4748.983849 0.019007 MDMin: 20 11:48:37 -4748.984371 0.020163 MDMin: 21 11:48:37 -4748.984894 0.032098 MDMin: 22 11:48:38 -4748.985251 0.026727 MDMin: 23 11:48:38 -4748.985481 0.013563 MDMin: 24 11:48:38 -4748.985772 0.014594 MDMin: 25 11:48:38 -4748.986127 0.022062 MDMin: 26 11:48:38 -4748.986463 0.039417 MDMin: 27 11:48:38 -4748.986650 0.025244 MDMin: 28 11:48:38 -4748.986795 0.009671 MDMin: 29 11:48:38 -4748.987002 0.009404 MDMin: 30 11:48:39 -4748.987265 0.014888 MDMin: 31 11:48:39 -4748.987524 0.025499 MDMin: 32 11:48:39 -4748.987671 0.020059 MDMin: 33 11:48:39 -4748.987771 0.006142 MDMin: 34 11:48:39 -4748.987923 0.006442 MDMin: 35 11:48:39 -4748.988125 0.008055 MDMin: 36 11:48:39 -4748.988349 0.018356 MDMin: 37 11:48:39 -4748.988495 0.022718 MDMin: 38 11:48:40 -4748.988551 0.004561 MDMin: 39 11:48:40 -4748.988660 0.004607 MDMin: 40 11:48:40 -4748.988814 0.004175 MDMin: 41 11:48:40 -4748.989000 0.008766 MDMin: 42 11:48:40 -4748.989180 0.022839 MDMin: 43 11:48:40 -4748.989242 0.012045 MDMin: 44 11:48:41 -4748.989279 0.003777 MDMin: 45 11:48:41 -4748.989351 0.003480 MDMin: 46 11:48:41 -4748.989453 0.003515 MDMin: 47 11:48:41 -4748.989581 0.003628 MDMin: 48 11:48:41 -4748.989721 0.012117 MDMin: 49 11:48:41 -4748.989811 0.025646 MDMin: 50 11:48:41 -4748.989822 0.014359 MDMin: 51 11:48:41 -4748.989861 0.008140 MDMin: 52 11:48:42 -4748.989892 0.002632 MDMin: 53 11:48:42 -4748.989940 0.002907 MDMin: 54 11:48:42 -4748.990003 0.003793 MDMin: 55 11:48:42 -4748.990072 0.009227 MDMin: 56 11:48:42 -4748.990118 0.011603 MDMin: 57 11:48:42 -4748.990135 0.002292 MDMin: 58 11:48:42 -4748.990169 0.002400 MDMin: 59 11:48:43 -4748.990216 0.002244 MDMin: 60 11:48:43 -4748.990273 0.005336 MDMin: 61 11:48:43 -4748.990324 0.011910 MDMin: 62 11:48:43 -4748.990340 0.002615 MDMin: 63 11:48:43 -4748.990361 0.001849 MDMin: 64 11:48:43 -4748.990391 0.002248 MDMin: 65 11:48:43 -4748.990429 0.003597 MDMin: 66 11:48:44 -4748.990464 0.008259 MDMin: 67 11:48:44 -4748.990479 0.003599 MDMin: 68 11:48:44 -4748.990492 0.001783 MDMin: 69 11:48:44 -4748.990512 0.001641 MDMin: 70 11:48:44 -4748.990538 0.002340 MDMin: 71 11:48:44 -4748.990567 0.004490 MDMin: 72 11:48:44 -4748.990587 0.006722 MDMin: 73 11:48:45 -4748.990594 0.001519 MDMin: 74 11:48:45 -4748.990608 0.001429 MDMin: 75 11:48:45 -4748.990628 0.001462 MDMin: 76 11:48:45 -4748.990651 0.002630 MDMin: 77 11:48:45 -4748.990672 0.006670 MDMin: 78 11:48:45 -4748.990679 0.001366 MDMin: 79 11:48:45 -4748.990688 0.001257 MDMin: 80 11:48:45 -4748.990702 0.001336 MDMin: 81 11:48:46 -4748.990719 0.002234 MDMin: 82 11:48:46 -4748.990734 0.004408 MDMin: 83 11:48:46 -4748.990741 0.002005 MDMin: 84 11:48:46 -4748.990747 0.001199 MDMin: 85 11:48:46 -4748.990756 0.001064 MDMin: 86 11:48:46 -4748.990767 0.001280 MDMin: 87 11:48:46 -4748.990780 0.002893 MDMin: 88 11:48:47 -4748.990788 0.003197 MDMin: 89 11:48:47 -4748.990791 0.001056 MDMin: 90 11:48:47 -4748.990798 0.000961 Optimization terminated successfully. Current function value: 4748.987257 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8884737032003613 Migration Energy: 0.8417137384340094 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8393898809820257, 1.891902572006984] [5, 0.8409927907055135, 1.8895134073009103] [6, 0.8417137384340094, 1.8884737032003613] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.8393898809820257, 0.8409927907055135] Fitting Results: (array([ 0.84267453, -0.21021767]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8409927907055135, 0.8417137384340094] Fitting Results: (array([ 0.84270405, -0.21390757]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8393898809820257, 0.8409927907055135, 0.8417137384340094] Fitting Results: (array([ 0.84268751, -0.211156 ]), array([4.72281708e-11]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.891902572006984, 1.8895134073009103] Fitting Results: (array([1.88700674, 0.31333308]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.8895134073009103, 1.8884737032003613] Fitting Results: (array([1.88704554, 0.30848363]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.891902572006984, 1.8895134073009103, 1.8884737032003613] Fitting Results: (array([1.88702381, 0.31209987]), array([8.15747346e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8427040512478778, 2.013985633698351e-05] Vacancy Formation Energy: [1.88704553822708, 2.3203831500196064e-05] FIRE Uncertainty: 8.130302376230247e-06 [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" 0.8427040512478778 "source-unit" "eV" "source-std-uncert-value" 2.013985633698351e-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" [ "fcc" ] } "host-a" { "source-value" 3.9756741225719447 "source-unit" "angstrom" } "host-b" { "source-value" 3.9756741225719447 "source-unit" "angstrom" } "host-c" { "source-value" 3.9756741225719447 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } { "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" 1.88704553822708 "source-unit" "eV" "source-std-uncert-value" 2.3203831500196064e-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" [ "fcc" ] } "host-a" { "source-value" 3.9756741225719447 "source-unit" "angstrom" } "host-b" { "source-value" 3.9756741225719447 "source-unit" "angstrom" } "host-c" { "source-value" 3.9756741225719447 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -22.02418282486254 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.9756741225719447 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9756741225719447 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9756741225719447 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } ]