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 EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 fcc [3.5928099304399996] 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 22:58:35 -892.898863 1.9505 MDMin: 1 22:58:35 -893.160306 1.3415 MDMin: 2 22:58:35 -893.444746 0.2905 MDMin: 3 22:58:35 -893.518421 0.1591 MDMin: 4 22:58:35 -893.533822 0.1368 MDMin: 5 22:58:36 -893.544304 0.0536 MDMin: 6 22:58:36 -893.549822 0.0452 MDMin: 7 22:58:36 -893.555116 0.0450 MDMin: 8 22:58:36 -893.559038 0.0887 MDMin: 9 22:58:36 -893.560306 0.0417 MDMin: 10 22:58:36 -893.561346 0.0261 MDMin: 11 22:58:36 -893.562633 0.0329 MDMin: 12 22:58:37 -893.564028 0.0493 MDMin: 13 22:58:37 -893.564971 0.0732 MDMin: 14 22:58:37 -893.565326 0.0187 MDMin: 15 22:58:37 -893.565892 0.0177 MDMin: 16 22:58:37 -893.566596 0.0249 MDMin: 17 22:58:37 -893.567262 0.0517 MDMin: 18 22:58:37 -893.567567 0.0284 MDMin: 19 22:58:37 -893.567782 0.0116 MDMin: 20 22:58:37 -893.568123 0.0121 MDMin: 21 22:58:38 -893.568553 0.0129 MDMin: 22 22:58:38 -893.568988 0.0253 MDMin: 23 22:58:38 -893.569191 0.0197 MDMin: 24 22:58:38 -893.569279 0.0086 MDMin: 25 22:58:38 -893.569456 0.0087 MDMin: 26 22:58:38 -893.569692 0.0078 MDMin: 27 22:58:38 -893.569946 0.0140 MDMin: 28 22:58:38 -893.570103 0.0208 MDMin: 29 22:58:39 -893.570137 0.0080 MDMin: 30 22:58:39 -893.570224 0.0078 MDMin: 31 22:58:39 -893.570312 0.0066 MDMin: 32 22:58:39 -893.570392 0.0078 MDMin: 33 22:58:39 -893.570463 0.0067 MDMin: 34 22:58:39 -893.570519 0.0062 MDMin: 35 22:58:40 -893.570574 0.0051 MDMin: 36 22:58:40 -893.570625 0.0054 MDMin: 37 22:58:40 -893.570675 0.0054 MDMin: 38 22:58:40 -893.570713 0.0050 MDMin: 39 22:58:40 -893.570746 0.0038 MDMin: 40 22:58:40 -893.570778 0.0038 MDMin: 41 22:58:40 -893.570809 0.0041 MDMin: 42 22:58:41 -893.570837 0.0049 MDMin: 43 22:58:41 -893.570856 0.0044 MDMin: 44 22:58:41 -893.570874 0.0038 MDMin: 45 22:58:41 -893.570893 0.0036 MDMin: 46 22:58:41 -893.570911 0.0046 MDMin: 47 22:58:41 -893.570927 0.0040 MDMin: 48 22:58:41 -893.570939 0.0030 MDMin: 49 22:58:41 -893.570950 0.0024 MDMin: 50 22:58:41 -893.570964 0.0028 MDMin: 51 22:58:42 -893.570977 0.0030 MDMin: 52 22:58:42 -893.570985 0.0026 MDMin: 53 22:58:42 -893.570994 0.0019 MDMin: 54 22:58:42 -893.571003 0.0018 MDMin: 55 22:58:42 -893.571012 0.0019 MDMin: 56 22:58:42 -893.571020 0.0022 MDMin: 57 22:58:42 -893.571026 0.0016 MDMin: 58 22:58:43 -893.571032 0.0014 MDMin: 59 22:58:43 -893.571039 0.0015 MDMin: 60 22:58:43 -893.571045 0.0017 MDMin: 61 22:58:43 -893.571050 0.0016 MDMin: 62 22:58:43 -893.571054 0.0011 MDMin: 63 22:58:43 -893.571058 0.0012 MDMin: 64 22:58:43 -893.571064 0.0011 MDMin: 65 22:58:43 -893.571070 0.0014 MDMin: 66 22:58:44 -893.571072 0.0010 MDMin: 67 22:58:44 -893.571075 0.0010 Optimization terminated successfully. Current function value: 893.567313 Iterations: 15 Function evaluations: 30 Formation Energy: 1.18893671237 Migration Energy: 0.723701761527 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:58:46 -1749.749113 1.9526 MDMin: 1 22:58:46 -1750.011077 1.3423 MDMin: 2 22:58:46 -1750.295785 0.2904 MDMin: 3 22:58:47 -1750.369427 0.1603 MDMin: 4 22:58:47 -1750.384860 0.1363 MDMin: 5 22:58:47 -1750.395431 0.0536 MDMin: 6 22:58:48 -1750.400901 0.0453 MDMin: 7 22:58:48 -1750.406013 0.0456 MDMin: 8 22:58:48 -1750.409588 0.0896 MDMin: 9 22:58:48 -1750.410600 0.0339 MDMin: 10 22:58:49 -1750.411701 0.0259 MDMin: 11 22:58:49 -1750.412947 0.0377 MDMin: 12 22:58:49 -1750.414165 0.0562 MDMin: 13 22:58:49 -1750.414867 0.0569 MDMin: 14 22:58:49 -1750.415241 0.0180 MDMin: 15 22:58:50 -1750.415783 0.0193 MDMin: 16 22:58:50 -1750.416482 0.0277 MDMin: 17 22:58:50 -1750.417112 0.0521 MDMin: 18 22:58:50 -1750.417425 0.0273 MDMin: 19 22:58:50 -1750.417696 0.0137 MDMin: 20 22:58:51 -1750.418079 0.0122 MDMin: 21 22:58:51 -1750.418553 0.0217 MDMin: 22 22:58:51 -1750.418981 0.0319 MDMin: 23 22:58:51 -1750.419184 0.0162 MDMin: 24 22:58:52 -1750.419376 0.0100 MDMin: 25 22:58:52 -1750.419642 0.0092 MDMin: 26 22:58:52 -1750.419965 0.0148 MDMin: 27 22:58:52 -1750.420247 0.0223 MDMin: 28 22:58:53 -1750.420382 0.0107 MDMin: 29 22:58:53 -1750.420514 0.0069 MDMin: 30 22:58:53 -1750.420695 0.0078 MDMin: 31 22:58:53 -1750.420910 0.0090 MDMin: 32 22:58:54 -1750.421093 0.0162 MDMin: 33 22:58:54 -1750.421180 0.0061 MDMin: 34 22:58:54 -1750.421271 0.0063 MDMin: 35 22:58:54 -1750.421397 0.0052 MDMin: 36 22:58:54 -1750.421540 0.0073 MDMin: 37 22:58:55 -1750.421655 0.0112 MDMin: 38 22:58:55 -1750.421709 0.0052 MDMin: 39 22:58:55 -1750.421775 0.0046 MDMin: 40 22:58:55 -1750.421864 0.0049 MDMin: 41 22:58:55 -1750.421964 0.0085 MDMin: 42 22:58:56 -1750.422034 0.0117 MDMin: 43 22:58:56 -1750.422065 0.0040 MDMin: 44 22:58:56 -1750.422113 0.0039 MDMin: 45 22:58:56 -1750.422180 0.0037 MDMin: 46 22:58:56 -1750.422261 0.0043 MDMin: 47 22:58:57 -1750.422328 0.0078 MDMin: 48 22:58:57 -1750.422357 0.0033 MDMin: 49 22:58:57 -1750.422380 0.0029 MDMin: 50 22:58:57 -1750.422413 0.0030 MDMin: 51 22:58:58 -1750.422453 0.0046 MDMin: 52 22:58:58 -1750.422489 0.0080 MDMin: 53 22:58:58 -1750.422506 0.0043 MDMin: 54 22:58:58 -1750.422520 0.0026 MDMin: 55 22:58:58 -1750.422541 0.0024 MDMin: 56 22:58:59 -1750.422567 0.0027 MDMin: 57 22:58:59 -1750.422592 0.0059 MDMin: 58 22:58:59 -1750.422605 0.0041 MDMin: 59 22:58:59 -1750.422613 0.0020 MDMin: 60 22:59:00 -1750.422626 0.0020 MDMin: 61 22:59:00 -1750.422645 0.0019 MDMin: 62 22:59:00 -1750.422667 0.0030 MDMin: 63 22:59:00 -1750.422683 0.0062 MDMin: 64 22:59:00 -1750.422687 0.0017 MDMin: 65 22:59:01 -1750.422697 0.0017 MDMin: 66 22:59:01 -1750.422708 0.0022 MDMin: 67 22:59:01 -1750.422718 0.0034 MDMin: 68 22:59:01 -1750.422724 0.0016 MDMin: 69 22:59:02 -1750.422729 0.0014 MDMin: 70 22:59:02 -1750.422736 0.0014 MDMin: 71 22:59:02 -1750.422745 0.0018 MDMin: 72 22:59:02 -1750.422752 0.0025 MDMin: 73 22:59:03 -1750.422756 0.0013 MDMin: 74 22:59:03 -1750.422760 0.0011 MDMin: 75 22:59:03 -1750.422766 0.0012 MDMin: 76 22:59:03 -1750.422773 0.0015 MDMin: 77 22:59:03 -1750.422778 0.0020 MDMin: 78 22:59:04 -1750.422780 0.0010 Optimization terminated successfully. Current function value: 1750.418979 Iterations: 15 Function evaluations: 30 Formation Energy: 1.18867692532 Migration Energy: 0.723699402387 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:59:07 -3028.003320 1.9515 MDMin: 1 22:59:07 -3028.265035 1.3416 MDMin: 2 22:59:08 -3028.549487 0.2900 MDMin: 3 22:59:08 -3028.623074 0.1604 MDMin: 4 22:59:09 -3028.638487 0.1362 MDMin: 5 22:59:09 -3028.649058 0.0536 MDMin: 6 22:59:09 -3028.654539 0.0453 MDMin: 7 22:59:10 -3028.659668 0.0455 MDMin: 8 22:59:10 -3028.663238 0.0895 MDMin: 9 22:59:11 -3028.664226 0.0335 MDMin: 10 22:59:11 -3028.665307 0.0259 MDMin: 11 22:59:11 -3028.666522 0.0376 MDMin: 12 22:59:12 -3028.667664 0.0557 MDMin: 13 22:59:12 -3028.668317 0.0537 MDMin: 14 22:59:12 -3028.668661 0.0176 MDMin: 15 22:59:13 -3028.669175 0.0189 MDMin: 16 22:59:13 -3028.669822 0.0272 MDMin: 17 22:59:14 -3028.670403 0.0505 MDMin: 18 22:59:14 -3028.670684 0.0250 MDMin: 19 22:59:14 -3028.670938 0.0135 MDMin: 20 22:59:15 -3028.671296 0.0125 MDMin: 21 22:59:15 -3028.671737 0.0221 MDMin: 22 22:59:16 -3028.672117 0.0309 MDMin: 23 22:59:16 -3028.672304 0.0145 MDMin: 24 22:59:16 -3028.672497 0.0095 MDMin: 25 22:59:17 -3028.672758 0.0095 MDMin: 26 22:59:17 -3028.673068 0.0163 MDMin: 27 22:59:18 -3028.673325 0.0222 MDMin: 28 22:59:18 -3028.673452 0.0091 MDMin: 29 22:59:18 -3028.673598 0.0066 MDMin: 30 22:59:19 -3028.673796 0.0079 MDMin: 31 22:59:19 -3028.674021 0.0114 MDMin: 32 22:59:20 -3028.674196 0.0177 MDMin: 33 22:59:20 -3028.674281 0.0056 MDMin: 34 22:59:20 -3028.674394 0.0059 MDMin: 35 22:59:21 -3028.674549 0.0053 MDMin: 36 22:59:21 -3028.674724 0.0103 MDMin: 37 22:59:22 -3028.674854 0.0138 MDMin: 38 22:59:23 -3028.674908 0.0047 MDMin: 39 22:59:23 -3028.674995 0.0043 MDMin: 40 22:59:24 -3028.675116 0.0045 MDMin: 41 22:59:24 -3028.675264 0.0044 MDMin: 42 22:59:25 -3028.675399 0.0102 MDMin: 43 22:59:25 -3028.675454 0.0048 MDMin: 44 22:59:26 -3028.675490 0.0037 MDMin: 45 22:59:26 -3028.675552 0.0034 MDMin: 46 22:59:27 -3028.675633 0.0036 MDMin: 47 22:59:27 -3028.675728 0.0097 MDMin: 48 22:59:28 -3028.675796 0.0173 MDMin: 49 22:59:28 -3028.675812 0.0048 MDMin: 50 22:59:29 -3028.675854 0.0055 MDMin: 51 22:59:29 -3028.675899 0.0063 MDMin: 52 22:59:30 -3028.675940 0.0079 MDMin: 53 22:59:30 -3028.675971 0.0049 MDMin: 54 22:59:31 -3028.676001 0.0037 MDMin: 55 22:59:31 -3028.676036 0.0038 MDMin: 56 22:59:31 -3028.676074 0.0047 MDMin: 57 22:59:32 -3028.676107 0.0056 MDMin: 58 22:59:32 -3028.676130 0.0034 MDMin: 59 22:59:33 -3028.676155 0.0027 MDMin: 60 22:59:33 -3028.676184 0.0028 MDMin: 61 22:59:34 -3028.676215 0.0039 MDMin: 62 22:59:34 -3028.676240 0.0038 MDMin: 63 22:59:34 -3028.676258 0.0024 MDMin: 64 22:59:35 -3028.676278 0.0022 MDMin: 65 22:59:35 -3028.676301 0.0022 MDMin: 66 22:59:35 -3028.676326 0.0023 MDMin: 67 22:59:36 -3028.676345 0.0030 MDMin: 68 22:59:36 -3028.676358 0.0021 MDMin: 69 22:59:36 -3028.676373 0.0021 MDMin: 70 22:59:37 -3028.676391 0.0031 MDMin: 71 22:59:37 -3028.676408 0.0048 MDMin: 72 22:59:38 -3028.676420 0.0042 MDMin: 73 22:59:38 -3028.676429 0.0022 MDMin: 74 22:59:39 -3028.676441 0.0021 MDMin: 75 22:59:39 -3028.676456 0.0031 MDMin: 76 22:59:39 -3028.676470 0.0045 MDMin: 77 22:59:40 -3028.676479 0.0033 MDMin: 78 22:59:40 -3028.676487 0.0017 MDMin: 79 22:59:41 -3028.676497 0.0017 MDMin: 80 22:59:41 -3028.676509 0.0025 MDMin: 81 22:59:41 -3028.676520 0.0038 MDMin: 82 22:59:42 -3028.676527 0.0023 MDMin: 83 22:59:42 -3028.676533 0.0013 MDMin: 84 22:59:43 -3028.676541 0.0014 MDMin: 85 22:59:43 -3028.676551 0.0020 MDMin: 86 22:59:43 -3028.676561 0.0030 MDMin: 87 22:59:44 -3028.676566 0.0018 MDMin: 88 22:59:44 -3028.676571 0.0012 MDMin: 89 22:59:44 -3028.676578 0.0012 MDMin: 90 22:59:45 -3028.676586 0.0016 MDMin: 91 22:59:45 -3028.676593 0.0026 MDMin: 92 22:59:46 -3028.676597 0.0014 MDMin: 93 22:59:46 -3028.676601 0.0010 MDMin: 94 22:59:46 -3028.676607 0.0011 MDMin: 95 22:59:47 -3028.676613 0.0014 MDMin: 96 22:59:47 -3028.676620 0.0021 MDMin: 97 22:59:48 -3028.676623 0.0012 MDMin: 98 22:59:48 -3028.676626 0.0010 Optimization terminated successfully. Current function value: 3028.672794 Iterations: 15 Function evaluations: 30 Formation Energy: 1.18857011805 Migration Energy: 0.723725287581 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7237017615269679, 1.1889367123679904] [5, 0.7236994023865009, 1.1886769253173952] [6, 0.7237252875806917, 1.188570118046755] [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: [0.7237017615269679, 0.7236994023865009] Fitting Results: (array([7.23696927e-01, 3.09395471e-04]), 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: [0.7236994023865009, 0.7237252875806917] Fitting Results: (array([ 0.72376084, -0.00768022]), 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: [0.7237017615269679, 0.7236994023865009, 0.7237252875806917] Fitting Results: (array([ 0.72372504, -0.00172235]), array([2.21423727e-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: [1.1889367123679904, 1.1886769253173952] Fitting Results: (array([1.18840436, 0.03407043]), 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: [1.1886769253173952, 1.188570118046755] Fitting Results: (array([1.1884234 , 0.03169007]), 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: [1.1889367123679904, 1.1886769253173952, 1.188570118046755] Fitting Results: (array([1.18841274, 0.03346511]), array([1.96543515e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7237608441661187, 3.794154924552612e-05] Vacancy Formation Energy: [1.1884234047629088, 1.3877438996882489e-05] FIRE Uncertainty: 8.87609348865e-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" 0.7237608441661187 "source-unit" "eV" "source-std-uncert-value" 3.794154924552612e-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" 3.5928099304399996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5928099304399996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5928099304399996 "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" 1.1884234047629088 "source-unit" "eV" "source-std-uncert-value" 1.3877438996882489e-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" 3.5928099304399996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5928099304399996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5928099304399996 "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" -14.046744330880081 "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" 3.5928099304399996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5928099304399996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5928099304399996 "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" ] } } ]