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: Cu Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 fcc [3.614999085664749] 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 12:47:40 -900.008557 2.0228 MDMin: 1 12:47:47 -900.290759 1.3866 MDMin: 2 12:47:53 -900.598057 0.3033 MDMin: 3 12:47:58 -900.680449 0.1666 MDMin: 4 12:48:03 -900.698144 0.1384 MDMin: 5 12:48:09 -900.709919 0.0555 MDMin: 6 12:48:15 -900.716244 0.0473 MDMin: 7 12:48:22 -900.722380 0.0442 MDMin: 8 12:48:25 -900.727033 0.0859 MDMin: 9 12:48:30 -900.728629 0.0475 MDMin: 10 12:48:36 -900.729677 0.0262 MDMin: 11 12:48:43 -900.731130 0.0244 MDMin: 12 12:48:50 -900.732802 0.0352 MDMin: 13 12:48:57 -900.734258 0.0743 MDMin: 14 12:49:03 -900.734828 0.0348 MDMin: 15 12:49:09 -900.735309 0.0166 MDMin: 16 12:49:15 -900.735955 0.0186 MDMin: 17 12:49:17 -900.736706 0.0280 MDMin: 18 12:49:21 -900.737310 0.0422 MDMin: 19 12:49:27 -900.737571 0.0154 MDMin: 20 12:49:33 -900.737914 0.0135 MDMin: 21 12:49:39 -900.738349 0.0168 MDMin: 22 12:49:44 -900.738816 0.0263 MDMin: 23 12:49:51 -900.739081 0.0284 MDMin: 24 12:49:58 -900.739218 0.0109 MDMin: 25 12:50:04 -900.739447 0.0098 MDMin: 26 12:50:10 -900.739748 0.0097 MDMin: 27 12:50:16 -900.740103 0.0110 MDMin: 28 12:50:23 -900.740377 0.0261 MDMin: 29 12:50:29 -900.740442 0.0077 MDMin: 30 12:50:35 -900.740568 0.0067 MDMin: 31 12:50:41 -900.740718 0.0072 MDMin: 32 12:50:47 -900.740869 0.0118 MDMin: 33 12:50:52 -900.740944 0.0122 MDMin: 34 12:50:56 -900.740970 0.0058 MDMin: 35 12:50:59 -900.741027 0.0050 MDMin: 36 12:51:04 -900.741105 0.0053 MDMin: 37 12:51:10 -900.741182 0.0077 MDMin: 38 12:51:13 -900.741233 0.0096 MDMin: 39 12:51:17 -900.741251 0.0042 MDMin: 40 12:51:21 -900.741284 0.0037 MDMin: 41 12:51:23 -900.741331 0.0038 MDMin: 42 12:51:28 -900.741380 0.0047 MDMin: 43 12:51:34 -900.741417 0.0091 MDMin: 44 12:51:39 -900.741428 0.0033 MDMin: 45 12:51:45 -900.741446 0.0029 MDMin: 46 12:51:50 -900.741467 0.0035 MDMin: 47 12:51:56 -900.741485 0.0037 MDMin: 48 12:52:00 -900.741499 0.0031 MDMin: 49 12:52:05 -900.741510 0.0023 MDMin: 50 12:52:10 -900.741523 0.0023 MDMin: 51 12:52:16 -900.741537 0.0025 MDMin: 52 12:52:23 -900.741547 0.0025 MDMin: 53 12:52:27 -900.741556 0.0019 MDMin: 54 12:52:33 -900.741563 0.0017 MDMin: 55 12:52:39 -900.741571 0.0019 MDMin: 56 12:52:45 -900.741580 0.0025 MDMin: 57 12:52:51 -900.741584 0.0021 MDMin: 58 12:52:57 -900.741590 0.0014 MDMin: 59 12:53:02 -900.741595 0.0016 MDMin: 60 12:53:08 -900.741601 0.0018 MDMin: 61 12:53:14 -900.741607 0.0019 MDMin: 62 12:53:20 -900.741611 0.0013 MDMin: 63 12:53:25 -900.741614 0.0017 MDMin: 64 12:53:31 -900.741618 0.0016 MDMin: 65 12:53:36 -900.741623 0.0013 MDMin: 66 12:53:39 -900.741627 0.0015 MDMin: 67 12:53:44 -900.741630 0.0013 MDMin: 68 12:53:49 -900.741633 0.0009 Optimization terminated successfully. Current function value: 900.737866 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2735237288559347 Migration Energy: 0.6886346794555038 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:54:14 -1763.767412 2.0257 MDMin: 1 12:54:19 -1764.050355 1.3877 MDMin: 2 12:54:25 -1764.358020 0.3029 MDMin: 3 12:54:31 -1764.440309 0.1681 MDMin: 4 12:54:34 -1764.457987 0.1390 MDMin: 5 12:54:36 -1764.469875 0.0553 MDMin: 6 12:54:39 -1764.476180 0.0471 MDMin: 7 12:54:44 -1764.482162 0.0445 MDMin: 8 12:54:50 -1764.486482 0.0871 MDMin: 9 12:54:57 -1764.487757 0.0413 MDMin: 10 12:55:02 -1764.488872 0.0267 MDMin: 11 12:55:06 -1764.490247 0.0273 MDMin: 12 12:55:11 -1764.491714 0.0383 MDMin: 13 12:55:17 -1764.492831 0.0667 MDMin: 14 12:55:22 -1764.493315 0.0229 MDMin: 15 12:55:25 -1764.493912 0.0190 MDMin: 16 12:55:27 -1764.494650 0.0270 MDMin: 17 12:55:29 -1764.495355 0.0362 MDMin: 18 12:55:31 -1764.495801 0.0311 MDMin: 19 12:55:35 -1764.496120 0.0152 MDMin: 20 12:55:39 -1764.496544 0.0135 MDMin: 21 12:55:44 -1764.497079 0.0237 MDMin: 22 12:55:47 -1764.497561 0.0349 MDMin: 23 12:55:50 -1764.497830 0.0234 MDMin: 24 12:55:56 -1764.498056 0.0116 MDMin: 25 12:55:59 -1764.498357 0.0113 MDMin: 26 12:56:04 -1764.498740 0.0157 MDMin: 27 12:56:09 -1764.499077 0.0272 MDMin: 28 12:56:15 -1764.499258 0.0148 MDMin: 29 12:56:22 -1764.499413 0.0083 MDMin: 30 12:56:27 -1764.499623 0.0092 MDMin: 31 12:56:33 -1764.499885 0.0110 MDMin: 32 12:56:39 -1764.500131 0.0196 MDMin: 33 12:56:46 -1764.500255 0.0109 MDMin: 34 12:56:51 -1764.500354 0.0076 MDMin: 35 12:56:57 -1764.500493 0.0065 MDMin: 36 12:57:02 -1764.500675 0.0076 MDMin: 37 12:57:07 -1764.500854 0.0127 MDMin: 38 12:57:12 -1764.500957 0.0117 MDMin: 39 12:57:17 -1764.501009 0.0057 MDMin: 40 12:57:24 -1764.501097 0.0056 MDMin: 41 12:57:30 -1764.501223 0.0052 MDMin: 42 12:57:35 -1764.501370 0.0052 MDMin: 43 12:57:40 -1764.501518 0.0092 MDMin: 44 12:57:46 -1764.501597 0.0119 MDMin: 45 12:57:53 -1764.501612 0.0062 MDMin: 46 12:57:59 -1764.501655 0.0049 MDMin: 47 12:58:04 -1764.501694 0.0042 MDMin: 48 12:58:09 -1764.501746 0.0049 MDMin: 49 12:58:15 -1764.501798 0.0063 MDMin: 50 12:58:20 -1764.501841 0.0083 MDMin: 51 12:58:25 -1764.501866 0.0037 MDMin: 52 12:58:31 -1764.501896 0.0035 MDMin: 53 12:58:36 -1764.501936 0.0035 MDMin: 54 12:58:42 -1764.501975 0.0052 MDMin: 55 12:58:47 -1764.502006 0.0057 MDMin: 56 12:58:52 -1764.502024 0.0030 MDMin: 57 12:58:59 -1764.502046 0.0030 MDMin: 58 12:59:04 -1764.502075 0.0028 MDMin: 59 12:59:09 -1764.502108 0.0049 MDMin: 60 12:59:15 -1764.502127 0.0055 MDMin: 61 12:59:20 -1764.502138 0.0025 MDMin: 62 12:59:25 -1764.502155 0.0023 MDMin: 63 12:59:30 -1764.502176 0.0023 MDMin: 64 12:59:35 -1764.502199 0.0052 MDMin: 65 12:59:41 -1764.502214 0.0056 MDMin: 66 12:59:46 -1764.502220 0.0020 MDMin: 67 12:59:51 -1764.502232 0.0019 MDMin: 68 12:59:56 -1764.502246 0.0021 MDMin: 69 13:00:01 -1764.502265 0.0034 MDMin: 70 13:00:05 -1764.502278 0.0055 MDMin: 71 13:00:10 -1764.502282 0.0017 MDMin: 72 13:00:12 -1764.502290 0.0016 MDMin: 73 13:00:16 -1764.502301 0.0016 MDMin: 74 13:00:21 -1764.502312 0.0034 MDMin: 75 13:00:27 -1764.502319 0.0031 MDMin: 76 13:00:32 -1764.502322 0.0014 MDMin: 77 13:00:38 -1764.502328 0.0013 MDMin: 78 13:00:44 -1764.502337 0.0017 MDMin: 79 13:00:49 -1764.502345 0.0028 MDMin: 80 13:00:55 -1764.502355 0.0037 MDMin: 81 13:01:01 -1764.502362 0.0035 MDMin: 82 13:01:05 -1764.502363 0.0014 MDMin: 83 13:01:08 -1764.502367 0.0012 MDMin: 84 13:01:13 -1764.502371 0.0014 MDMin: 85 13:01:18 -1764.502375 0.0016 MDMin: 86 13:01:25 -1764.502378 0.0017 MDMin: 87 13:01:29 -1764.502381 0.0011 MDMin: 88 13:01:34 -1764.502384 0.0010 Optimization terminated successfully. Current function value: 1764.498581 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2729008082094424 Migration Energy: 0.6885665882657577 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:01:57 -3052.328764 2.0235 MDMin: 1 13:02:03 -3052.611193 1.3864 MDMin: 2 13:02:09 -3052.918328 0.3023 MDMin: 3 13:02:13 -3053.000424 0.1677 MDMin: 4 13:02:19 -3053.018065 0.1386 MDMin: 5 13:02:24 -3053.029920 0.0554 MDMin: 6 13:02:30 -3053.036229 0.0471 MDMin: 7 13:02:35 -3053.042223 0.0445 MDMin: 8 13:02:40 -3053.046539 0.0871 MDMin: 9 13:02:42 -3053.047793 0.0410 MDMin: 10 13:02:44 -3053.048886 0.0266 MDMin: 11 13:02:49 -3053.050225 0.0272 MDMin: 12 13:02:55 -3053.051632 0.0382 MDMin: 13 13:03:00 -3053.052675 0.0648 MDMin: 14 13:03:03 -3053.053118 0.0219 MDMin: 15 13:03:08 -3053.053688 0.0181 MDMin: 16 13:03:13 -3053.054394 0.0266 MDMin: 17 13:03:19 -3053.055052 0.0362 MDMin: 18 13:03:25 -3053.055447 0.0289 MDMin: 19 13:03:30 -3053.055743 0.0144 MDMin: 20 13:03:32 -3053.056138 0.0129 MDMin: 21 13:03:36 -3053.056640 0.0231 MDMin: 22 13:03:41 -3053.057087 0.0340 MDMin: 23 13:03:46 -3053.057333 0.0219 MDMin: 24 13:03:51 -3053.057546 0.0109 MDMin: 25 13:03:57 -3053.057834 0.0109 MDMin: 26 13:04:02 -3053.058191 0.0154 MDMin: 27 13:04:06 -3053.058523 0.0263 MDMin: 28 13:04:12 -3053.058694 0.0146 MDMin: 29 13:04:17 -3053.058847 0.0078 MDMin: 30 13:04:23 -3053.059053 0.0086 MDMin: 31 13:04:28 -3053.059318 0.0107 MDMin: 32 13:04:34 -3053.059562 0.0192 MDMin: 33 13:04:39 -3053.059699 0.0115 MDMin: 34 13:04:44 -3053.059804 0.0072 MDMin: 35 13:04:50 -3053.059950 0.0060 MDMin: 36 13:04:56 -3053.060146 0.0074 MDMin: 37 13:05:02 -3053.060342 0.0130 MDMin: 38 13:05:08 -3053.060464 0.0131 MDMin: 39 13:05:13 -3053.060526 0.0053 MDMin: 40 13:05:18 -3053.060629 0.0053 MDMin: 41 13:05:21 -3053.060777 0.0049 MDMin: 42 13:05:27 -3053.060953 0.0055 MDMin: 43 13:05:31 -3053.061125 0.0154 MDMin: 44 13:05:37 -3053.061197 0.0088 MDMin: 45 13:05:43 -3053.061228 0.0045 MDMin: 46 13:05:48 -3053.061294 0.0041 MDMin: 47 13:05:53 -3053.061387 0.0043 MDMin: 48 13:05:58 -3053.061499 0.0058 MDMin: 49 13:06:03 -3053.061600 0.0124 MDMin: 50 13:06:09 -3053.061638 0.0037 MDMin: 51 13:06:15 -3053.061678 0.0037 MDMin: 52 13:06:20 -3053.061736 0.0034 MDMin: 53 13:06:26 -3053.061809 0.0040 MDMin: 54 13:06:31 -3053.061875 0.0070 MDMin: 55 13:06:37 -3053.061906 0.0037 MDMin: 56 13:06:42 -3053.061933 0.0030 MDMin: 57 13:06:47 -3053.061970 0.0031 MDMin: 58 13:06:53 -3053.062021 0.0045 MDMin: 59 13:06:58 -3053.062064 0.0081 MDMin: 60 13:07:04 -3053.062087 0.0044 MDMin: 61 13:07:10 -3053.062107 0.0028 MDMin: 62 13:07:15 -3053.062137 0.0026 MDMin: 63 13:07:20 -3053.062173 0.0042 MDMin: 64 13:07:26 -3053.062210 0.0069 MDMin: 65 13:07:33 -3053.062229 0.0046 MDMin: 66 13:07:39 -3053.062244 0.0024 MDMin: 67 13:07:45 -3053.062267 0.0024 MDMin: 68 13:07:51 -3053.062297 0.0026 MDMin: 69 13:07:56 -3053.062325 0.0051 MDMin: 70 13:08:02 -3053.062345 0.0041 MDMin: 71 13:08:08 -3053.062355 0.0021 MDMin: 72 13:08:13 -3053.062373 0.0020 MDMin: 73 13:08:18 -3053.062395 0.0020 MDMin: 74 13:08:23 -3053.062422 0.0027 MDMin: 75 13:08:27 -3053.062446 0.0045 MDMin: 76 13:08:31 -3053.062454 0.0018 MDMin: 77 13:08:36 -3053.062466 0.0017 MDMin: 78 13:08:40 -3053.062483 0.0018 MDMin: 79 13:08:43 -3053.062502 0.0027 MDMin: 80 13:08:47 -3053.062520 0.0057 MDMin: 81 13:08:52 -3053.062526 0.0015 MDMin: 82 13:08:54 -3053.062535 0.0015 MDMin: 83 13:08:59 -3053.062547 0.0015 MDMin: 84 13:09:02 -3053.062561 0.0024 MDMin: 85 13:09:06 -3053.062572 0.0041 MDMin: 86 13:09:09 -3053.062577 0.0014 MDMin: 87 13:09:12 -3053.062584 0.0013 MDMin: 88 13:09:16 -3053.062594 0.0013 MDMin: 89 13:09:18 -3053.062606 0.0017 MDMin: 90 13:09:20 -3053.062617 0.0027 MDMin: 91 13:09:22 -3053.062622 0.0012 MDMin: 92 13:09:26 -3053.062626 0.0012 MDMin: 93 13:09:28 -3053.062632 0.0011 MDMin: 94 13:09:31 -3053.062640 0.0013 MDMin: 95 13:09:33 -3053.062647 0.0024 MDMin: 96 13:09:35 -3053.062651 0.0014 MDMin: 97 13:09:37 -3053.062654 0.0010 MDMin: 98 13:09:39 -3053.062658 0.0016 MDMin: 99 13:09:42 -3053.062664 0.0020 MDMin: 100 13:09:44 -3053.062670 0.0014 MDMin: 101 13:09:46 -3053.062675 0.0019 MDMin: 102 13:09:48 -3053.062677 0.0010 Optimization terminated successfully. Current function value: 3053.058854 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2726441555819292 Migration Energy: 0.6885854014267352 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6886346794555038, 1.2735237288559347] [5, 0.6885665882657577, 1.2729008082094424] [6, 0.6885854014267352, 1.2726441555819292] [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: [0.6886346794555038, 0.6885665882657577] Fitting Results: (array([0.68849515, 0.00892999]), 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: [0.6885665882657577, 0.6885854014267352] Fitting Results: (array([ 0.68861124, -0.00558193]), 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: [0.6886346794555038, 0.6885665882657577, 0.6885854014267352] Fitting Results: (array([0.68854621, 0.00523964]), array([7.30502699e-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: [1.2735237288559347, 1.2729008082094424] Fitting Results: (array([1.27224725, 0.08169451]), 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: [1.2729008082094424, 1.2726441555819292] Fitting Results: (array([1.27229161, 0.07614968]), 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: [1.2735237288559347, 1.2729008082094424, 1.2726441555819292] Fitting Results: (array([1.27226676, 0.08028447]), array([1.06647003e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6886112436808252, 6.50353373168322e-05] Vacancy Formation Energy: [1.2722916107639168, 2.4849222973299945e-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" 0.6886112436808252 "source-unit" "eV" "source-std-uncert-value" 6.50353373168322e-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" 3.614999085664749 "source-unit" "angstrom" } "host-b" { "source-value" 3.614999085664749 "source-unit" "angstrom" } "host-c" { "source-value" 3.614999085664749 "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" [ "Cu" ] } } { "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" 1.2722916107639168 "source-unit" "eV" "source-std-uncert-value" 2.4849222973299945e-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" 3.614999085664749 "source-unit" "angstrom" } "host-b" { "source-value" 3.614999085664749 "source-unit" "angstrom" } "host-c" { "source-value" 3.614999085664749 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.16000038719875 "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" 3.614999085664749 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614999085664749 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614999085664749 "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" [ "Cu" ] } } ]