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: Ag EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 fcc [4.089642524719239] 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 15:09:15 -724.336516 1.715980 MDMin: 1 15:09:16 -724.548990 1.313196 MDMin: 2 15:09:16 -724.861541 0.455677 MDMin: 3 15:09:17 -724.981111 0.143733 MDMin: 4 15:09:17 -725.011097 0.141329 MDMin: 5 15:09:18 -725.023387 0.059499 MDMin: 6 15:09:18 -725.031610 0.056841 MDMin: 7 15:09:19 -725.038292 0.041285 MDMin: 8 15:09:19 -725.043150 0.057391 MDMin: 9 15:09:20 -725.046107 0.046274 MDMin: 10 15:09:21 -725.048004 0.025567 MDMin: 11 15:09:21 -725.049719 0.024516 MDMin: 12 15:09:22 -725.051538 0.027913 MDMin: 13 15:09:22 -725.053173 0.047289 MDMin: 14 15:09:23 -725.054108 0.042290 MDMin: 15 15:09:23 -725.054610 0.015623 MDMin: 16 15:09:24 -725.055295 0.015216 MDMin: 17 15:09:24 -725.056151 0.014619 MDMin: 18 15:09:25 -725.057074 0.023129 MDMin: 19 15:09:25 -725.057788 0.033142 MDMin: 20 15:09:26 -725.058055 0.012423 MDMin: 21 15:09:26 -725.058409 0.011741 MDMin: 22 15:09:27 -725.058871 0.011344 MDMin: 23 15:09:27 -725.059403 0.012305 MDMin: 24 15:09:28 -725.059905 0.017786 MDMin: 25 15:09:29 -725.060150 0.017924 MDMin: 26 15:09:29 -725.060255 0.008759 MDMin: 27 15:09:30 -725.060441 0.008541 MDMin: 28 15:09:30 -725.060669 0.007885 MDMin: 29 15:09:31 -725.060956 0.007775 MDMin: 30 15:09:31 -725.061240 0.011833 MDMin: 31 15:09:32 -725.061399 0.015656 MDMin: 32 15:09:32 -725.061433 0.007940 MDMin: 33 15:09:33 -725.061514 0.005883 MDMin: 34 15:09:33 -725.061609 0.005919 MDMin: 35 15:09:34 -725.061713 0.005635 MDMin: 36 15:09:35 -725.061830 0.007087 MDMin: 37 15:09:35 -725.061915 0.007898 MDMin: 38 15:09:36 -725.061956 0.004678 MDMin: 39 15:09:37 -725.062007 0.004187 MDMin: 40 15:09:37 -725.062063 0.004161 MDMin: 41 15:09:38 -725.062137 0.004061 MDMin: 42 15:09:38 -725.062204 0.006432 MDMin: 43 15:09:39 -725.062237 0.004851 MDMin: 44 15:09:40 -725.062252 0.003098 MDMin: 45 15:09:40 -725.062280 0.002956 MDMin: 46 15:09:41 -725.062313 0.002757 MDMin: 47 15:09:41 -725.062350 0.002513 MDMin: 48 15:09:42 -725.062396 0.002769 MDMin: 49 15:09:42 -725.062432 0.003815 MDMin: 50 15:09:43 -725.062451 0.006090 MDMin: 51 15:09:43 -725.062457 0.004308 MDMin: 52 15:09:44 -725.062470 0.001715 MDMin: 53 15:09:45 -725.062480 0.001728 MDMin: 54 15:09:45 -725.062492 0.001665 MDMin: 55 15:09:46 -725.062503 0.002043 MDMin: 56 15:09:46 -725.062518 0.001841 MDMin: 57 15:09:47 -725.062526 0.002388 MDMin: 58 15:09:48 -725.062530 0.001343 MDMin: 59 15:09:48 -725.062535 0.001514 MDMin: 60 15:09:49 -725.062541 0.001623 MDMin: 61 15:09:50 -725.062549 0.001113 MDMin: 62 15:09:50 -725.062556 0.001314 MDMin: 63 15:09:51 -725.062562 0.001262 MDMin: 64 15:09:51 -725.062565 0.000925 Optimization terminated successfully. Current function value: 725.059100 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0981049889264796 Migration Energy: 0.5927100547057762 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:09:57 -1419.735364 1.718529 MDMin: 1 15:09:58 -1419.948438 1.314435 MDMin: 2 15:09:58 -1420.261412 0.454747 MDMin: 3 15:09:59 -1420.380843 0.143301 MDMin: 4 15:09:59 -1420.410704 0.140987 MDMin: 5 15:10:00 -1420.423014 0.059393 MDMin: 6 15:10:00 -1420.431260 0.057053 MDMin: 7 15:10:01 -1420.437846 0.042201 MDMin: 8 15:10:01 -1420.442430 0.058779 MDMin: 9 15:10:02 -1420.445133 0.043645 MDMin: 10 15:10:03 -1420.446841 0.024693 MDMin: 11 15:10:03 -1420.448450 0.023710 MDMin: 12 15:10:04 -1420.450163 0.027341 MDMin: 13 15:10:04 -1420.451699 0.046930 MDMin: 14 15:10:05 -1420.452560 0.040707 MDMin: 15 15:10:05 -1420.453040 0.014654 MDMin: 16 15:10:06 -1420.453703 0.014312 MDMin: 17 15:10:07 -1420.454541 0.013819 MDMin: 18 15:10:07 -1420.455466 0.022755 MDMin: 19 15:10:08 -1420.456229 0.034451 MDMin: 20 15:10:09 -1420.456549 0.012278 MDMin: 21 15:10:09 -1420.456901 0.011513 MDMin: 22 15:10:10 -1420.457366 0.011284 MDMin: 23 15:10:11 -1420.457919 0.012318 MDMin: 24 15:10:11 -1420.458478 0.018578 MDMin: 25 15:10:12 -1420.458841 0.024055 MDMin: 26 15:10:12 -1420.459003 0.009328 MDMin: 27 15:10:13 -1420.459253 0.008681 MDMin: 28 15:10:14 -1420.459568 0.008462 MDMin: 29 15:10:14 -1420.459968 0.007800 MDMin: 30 15:10:15 -1420.460409 0.008294 MDMin: 31 15:10:15 -1420.460831 0.016319 MDMin: 32 15:10:16 -1420.461011 0.014640 MDMin: 33 15:10:16 -1420.461042 0.010070 MDMin: 34 15:10:17 -1420.461129 0.006161 MDMin: 35 15:10:18 -1420.461256 0.005948 MDMin: 36 15:10:18 -1420.461421 0.005689 MDMin: 37 15:10:19 -1420.461616 0.005514 MDMin: 38 15:10:19 -1420.461813 0.004980 MDMin: 39 15:10:20 -1420.462000 0.010683 MDMin: 40 15:10:20 -1420.462052 0.004476 MDMin: 41 15:10:21 -1420.462106 0.004391 MDMin: 42 15:10:22 -1420.462179 0.004245 MDMin: 43 15:10:22 -1420.462270 0.004092 MDMin: 44 15:10:23 -1420.462362 0.006502 MDMin: 45 15:10:23 -1420.462425 0.010172 MDMin: 46 15:10:24 -1420.462451 0.003612 MDMin: 47 15:10:24 -1420.462493 0.003475 MDMin: 48 15:10:25 -1420.462549 0.003335 MDMin: 49 15:10:25 -1420.462610 0.003143 MDMin: 50 15:10:26 -1420.462686 0.003710 MDMin: 51 15:10:26 -1420.462750 0.009301 MDMin: 52 15:10:27 -1420.462769 0.002739 MDMin: 53 15:10:28 -1420.462789 0.002638 MDMin: 54 15:10:28 -1420.462814 0.002531 MDMin: 55 15:10:29 -1420.462846 0.002450 MDMin: 56 15:10:29 -1420.462885 0.002464 MDMin: 57 15:10:30 -1420.462919 0.003951 MDMin: 58 15:10:30 -1420.462936 0.002928 MDMin: 59 15:10:31 -1420.462946 0.001999 MDMin: 60 15:10:31 -1420.462960 0.001936 MDMin: 61 15:10:32 -1420.462978 0.001849 MDMin: 62 15:10:33 -1420.463003 0.001801 MDMin: 63 15:10:33 -1420.463027 0.001657 MDMin: 64 15:10:34 -1420.463050 0.002842 MDMin: 65 15:10:34 -1420.463066 0.004730 MDMin: 66 15:10:35 -1420.463069 0.003062 MDMin: 67 15:10:35 -1420.463075 0.001558 MDMin: 68 15:10:36 -1420.463083 0.001364 MDMin: 69 15:10:36 -1420.463093 0.001464 MDMin: 70 15:10:37 -1420.463103 0.001810 MDMin: 71 15:10:38 -1420.463116 0.001842 MDMin: 72 15:10:38 -1420.463124 0.002171 MDMin: 73 15:10:39 -1420.463126 0.001179 MDMin: 74 15:10:39 -1420.463132 0.001398 MDMin: 75 15:10:40 -1420.463137 0.001510 MDMin: 76 15:10:40 -1420.463145 0.001146 MDMin: 77 15:10:41 -1420.463153 0.001210 MDMin: 78 15:10:41 -1420.463160 0.002154 MDMin: 79 15:10:42 -1420.463164 0.001002 MDMin: 80 15:10:42 -1420.463166 0.001009 MDMin: 81 15:10:43 -1420.463170 0.000913 Optimization terminated successfully. Current function value: 1420.459677 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0971720013828872 Migration Energy: 0.5929851441023857 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:10:49 -2457.135659 1.718454 MDMin: 1 15:10:50 -2457.348724 1.314309 MDMin: 2 15:10:50 -2457.661606 0.454443 MDMin: 3 15:10:51 -2457.780836 0.143010 MDMin: 4 15:10:52 -2457.810559 0.140521 MDMin: 5 15:10:52 -2457.822834 0.059190 MDMin: 6 15:10:53 -2457.831082 0.057043 MDMin: 7 15:10:53 -2457.837672 0.042208 MDMin: 8 15:10:54 -2457.842249 0.058856 MDMin: 9 15:10:55 -2457.844935 0.043480 MDMin: 10 15:10:55 -2457.846621 0.024671 MDMin: 11 15:10:56 -2457.848207 0.023628 MDMin: 12 15:10:56 -2457.849883 0.027364 MDMin: 13 15:10:57 -2457.851363 0.046924 MDMin: 14 15:10:58 -2457.852164 0.038888 MDMin: 15 15:10:58 -2457.852620 0.014426 MDMin: 16 15:10:59 -2457.853251 0.014029 MDMin: 17 15:11:00 -2457.854045 0.013480 MDMin: 18 15:11:00 -2457.854917 0.022380 MDMin: 19 15:11:01 -2457.855626 0.033716 MDMin: 20 15:11:01 -2457.855915 0.011719 MDMin: 21 15:11:02 -2457.856251 0.011013 MDMin: 22 15:11:03 -2457.856695 0.010768 MDMin: 23 15:11:03 -2457.857223 0.011991 MDMin: 24 15:11:04 -2457.857754 0.018135 MDMin: 25 15:11:04 -2457.858090 0.022594 MDMin: 26 15:11:05 -2457.858242 0.008750 MDMin: 27 15:11:06 -2457.858483 0.008183 MDMin: 28 15:11:06 -2457.858804 0.007914 MDMin: 29 15:11:07 -2457.859172 0.007311 MDMin: 30 15:11:07 -2457.859611 0.007458 MDMin: 31 15:11:08 -2457.860053 0.011371 MDMin: 32 15:11:09 -2457.860307 0.019776 MDMin: 33 15:11:09 -2457.860341 0.010720 MDMin: 34 15:11:10 -2457.860436 0.005744 MDMin: 35 15:11:11 -2457.860566 0.005598 MDMin: 36 15:11:11 -2457.860737 0.005357 MDMin: 37 15:11:12 -2457.860932 0.005205 MDMin: 38 15:11:12 -2457.861159 0.005556 MDMin: 39 15:11:13 -2457.861344 0.010283 MDMin: 40 15:11:14 -2457.861406 0.004491 MDMin: 41 15:11:14 -2457.861489 0.004338 MDMin: 42 15:11:15 -2457.861597 0.004244 MDMin: 43 15:11:15 -2457.861722 0.003959 MDMin: 44 15:11:16 -2457.861862 0.008982 MDMin: 45 15:11:17 -2457.861956 0.013642 MDMin: 46 15:11:17 -2457.861984 0.003615 MDMin: 47 15:11:18 -2457.862039 0.003582 MDMin: 48 15:11:18 -2457.862107 0.003365 MDMin: 49 15:11:19 -2457.862192 0.004372 MDMin: 50 15:11:20 -2457.862273 0.009132 MDMin: 51 15:11:20 -2457.862315 0.005935 MDMin: 52 15:11:21 -2457.862347 0.003092 MDMin: 53 15:11:21 -2457.862390 0.003046 MDMin: 54 15:11:22 -2457.862447 0.002939 MDMin: 55 15:11:23 -2457.862510 0.002971 MDMin: 56 15:11:23 -2457.862580 0.005047 MDMin: 57 15:11:24 -2457.862622 0.005335 MDMin: 58 15:11:24 -2457.862639 0.002573 MDMin: 59 15:11:25 -2457.862667 0.002478 MDMin: 60 15:11:26 -2457.862708 0.002430 MDMin: 61 15:11:26 -2457.862756 0.002339 MDMin: 62 15:11:27 -2457.862809 0.002388 MDMin: 63 15:11:28 -2457.862863 0.005246 MDMin: 64 15:11:28 -2457.862883 0.002738 MDMin: 65 15:11:29 -2457.862894 0.002037 MDMin: 66 15:11:30 -2457.862913 0.001963 MDMin: 67 15:11:30 -2457.862940 0.001928 MDMin: 68 15:11:31 -2457.862971 0.001842 MDMin: 69 15:11:32 -2457.863006 0.001840 MDMin: 70 15:11:32 -2457.863045 0.003248 MDMin: 71 15:11:33 -2457.863066 0.005098 MDMin: 72 15:11:33 -2457.863070 0.002985 MDMin: 73 15:11:34 -2457.863079 0.001634 MDMin: 74 15:11:35 -2457.863091 0.001578 MDMin: 75 15:11:35 -2457.863107 0.001542 MDMin: 76 15:11:36 -2457.863125 0.001773 MDMin: 77 15:11:36 -2457.863145 0.002164 MDMin: 78 15:11:37 -2457.863157 0.002504 MDMin: 79 15:11:37 -2457.863163 0.001327 MDMin: 80 15:11:38 -2457.863172 0.001321 MDMin: 81 15:11:39 -2457.863183 0.001324 MDMin: 82 15:11:40 -2457.863197 0.001772 MDMin: 83 15:11:40 -2457.863212 0.002846 MDMin: 84 15:11:41 -2457.863221 0.003277 MDMin: 85 15:11:42 -2457.863225 0.001173 MDMin: 86 15:11:42 -2457.863231 0.001367 MDMin: 87 15:11:43 -2457.863239 0.001492 MDMin: 88 15:11:44 -2457.863250 0.001058 MDMin: 89 15:11:44 -2457.863261 0.001371 MDMin: 90 15:11:45 -2457.863270 0.003130 MDMin: 91 15:11:46 -2457.863274 0.001176 MDMin: 92 15:11:46 -2457.863278 0.000967 Optimization terminated successfully. Current function value: 2457.859775 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0967786524070107 Migration Energy: 0.5931591487533296 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5927100547057762, 1.0981049889264796] [5, 0.5929851441023857, 1.0971720013828872] [6, 0.5931591487533296, 1.0967786524070107] [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: [0.5927100547057762, 0.5929851441023857] Fitting Results: (array([ 0.59327376, -0.0360773 ]), 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: [0.5929851441023857, 0.5931591487533296] Fitting Results: (array([ 0.59339817, -0.05162775]), 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: [0.5927100547057762, 0.5929851441023857, 0.5931591487533296] Fitting Results: (array([ 0.59332848, -0.04003175]), array([8.38799906e-10]), 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: [1.0981049889264796, 1.0971720013828872] Fitting Results: (array([1.09619313, 0.12235902]), 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: [1.0971720013828872, 1.0967786524070107] Fitting Results: (array([1.09623834, 0.11670794]), 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: [1.0981049889264796, 1.0971720013828872, 1.0967786524070107] Fitting Results: (array([1.09621301, 0.12092196]), array([1.10773453e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5933981661309999, 6.968955178388025e-05] Vacancy Formation Energy: [1.096238337879708, 2.5325401036280226e-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" 0.5933981661309999 "source-unit" "eV" "source-std-uncert-value" 6.968955178388025e-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" 4.089642524719239 "source-unit" "angstrom" } "host-b" { "source-value" 4.089642524719239 "source-unit" "angstrom" } "host-c" { "source-value" 4.089642524719239 "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" [ "Ag" ] } } { "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" 1.096238337879708 "source-unit" "eV" "source-std-uncert-value" 2.5325401036280226e-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" 4.089642524719239 "source-unit" "angstrom" } "host-b" { "source-value" 4.089642524719239 "source-unit" "angstrom" } "host-c" { "source-value" 4.089642524719239 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.39999867025754 "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" 4.089642524719239 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089642524719239 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089642524719239 "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" [ "Ag" ] } } ]