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: Ca LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 fcc [4.840916037559509] 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 15:53:53 -278.480967 2.8979 MDMin: 1 15:53:53 -279.032149 1.8721 MDMin: 2 15:53:54 -279.556576 0.4176 MDMin: 3 15:53:54 -279.674290 0.1708 MDMin: 4 15:53:55 -279.699009 0.1665 MDMin: 5 15:53:56 -279.708577 0.0622 MDMin: 6 15:53:57 -279.716800 0.0570 MDMin: 7 15:53:57 -279.724016 0.0463 MDMin: 8 15:53:58 -279.729140 0.0915 MDMin: 9 15:53:59 -279.731422 0.0545 MDMin: 10 15:54:00 -279.732790 0.0246 MDMin: 11 15:54:01 -279.734466 0.0226 MDMin: 12 15:54:03 -279.736338 0.0282 MDMin: 13 15:54:03 -279.738140 0.0475 MDMin: 14 15:54:05 -279.739293 0.0598 MDMin: 15 15:54:06 -279.739694 0.0159 MDMin: 16 15:54:07 -279.740315 0.0130 MDMin: 17 15:54:09 -279.741077 0.0132 MDMin: 18 15:54:10 -279.741907 0.0201 MDMin: 19 15:54:12 -279.742630 0.0466 MDMin: 20 15:54:14 -279.742933 0.0267 MDMin: 21 15:54:15 -279.743110 0.0088 MDMin: 22 15:54:17 -279.743378 0.0091 MDMin: 23 15:54:18 -279.743697 0.0078 MDMin: 24 15:54:19 -279.744083 0.0078 MDMin: 25 15:54:20 -279.744472 0.0138 MDMin: 26 15:54:22 -279.744753 0.0417 MDMin: 27 15:54:23 -279.744807 0.0116 MDMin: 28 15:54:25 -279.744907 0.0088 MDMin: 29 15:54:27 -279.745004 0.0079 MDMin: 30 15:54:28 -279.745102 0.0083 MDMin: 31 15:54:30 -279.745191 0.0096 MDMin: 32 15:54:32 -279.745258 0.0083 MDMin: 33 15:54:33 -279.745309 0.0053 MDMin: 34 15:54:35 -279.745360 0.0044 MDMin: 35 15:54:36 -279.745415 0.0046 MDMin: 36 15:54:38 -279.745462 0.0057 MDMin: 37 15:54:40 -279.745506 0.0055 MDMin: 38 15:54:41 -279.745534 0.0035 MDMin: 39 15:54:43 -279.745560 0.0030 MDMin: 40 15:54:45 -279.745589 0.0029 MDMin: 41 15:54:46 -279.745620 0.0035 MDMin: 42 15:54:48 -279.745645 0.0050 MDMin: 43 15:54:48 -279.745658 0.0030 MDMin: 44 15:54:49 -279.745672 0.0023 MDMin: 45 15:54:49 -279.745689 0.0020 MDMin: 46 15:54:51 -279.745708 0.0023 MDMin: 47 15:54:52 -279.745722 0.0034 MDMin: 48 15:54:53 -279.745735 0.0031 MDMin: 49 15:54:55 -279.745743 0.0016 MDMin: 50 15:54:57 -279.745752 0.0016 MDMin: 51 15:55:00 -279.745764 0.0018 MDMin: 52 15:55:01 -279.745774 0.0026 MDMin: 53 15:55:03 -279.745786 0.0023 MDMin: 54 15:55:05 -279.745793 0.0016 MDMin: 55 15:55:07 -279.745797 0.0018 MDMin: 56 15:55:10 -279.745803 0.0017 MDMin: 57 15:55:12 -279.745810 0.0023 MDMin: 58 15:55:14 -279.745816 0.0028 MDMin: 59 15:55:16 -279.745824 0.0013 MDMin: 60 15:55:19 -279.745828 0.0010 MDMin: 61 15:55:21 -279.745833 0.0015 MDMin: 62 15:55:23 -279.745837 0.0018 MDMin: 63 15:55:25 -279.745841 0.0017 MDMin: 64 15:55:27 -279.745844 0.0017 MDMin: 65 15:55:29 -279.745847 0.0017 MDMin: 66 15:55:32 -279.745850 0.0017 MDMin: 67 15:55:34 -279.745854 0.0016 MDMin: 68 15:55:35 -279.745856 0.0016 MDMin: 69 15:55:37 -279.745859 0.0006 Optimization terminated successfully. Current function value: 279.741232 Iterations: 15 Function evaluations: 30 Formation Energy: 1.089861958743768 Migration Energy: 0.8268825160594133 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:56:05 -547.989055 2.8976 MDMin: 1 15:56:14 -548.540145 1.8718 MDMin: 2 15:56:18 -549.064439 0.4175 MDMin: 3 15:56:24 -549.182075 0.1707 MDMin: 4 15:56:29 -549.206725 0.1663 MDMin: 5 15:56:34 -549.216345 0.0618 MDMin: 6 15:56:42 -549.224632 0.0566 MDMin: 7 15:56:46 -549.231875 0.0465 MDMin: 8 15:56:52 -549.236945 0.0925 MDMin: 9 15:56:57 -549.239117 0.0528 MDMin: 10 15:57:03 -549.240474 0.0244 MDMin: 11 15:57:09 -549.242134 0.0225 MDMin: 12 15:57:14 -549.243996 0.0280 MDMin: 13 15:57:19 -549.245800 0.0471 MDMin: 14 15:57:23 -549.246986 0.0594 MDMin: 15 15:57:27 -549.247431 0.0156 MDMin: 16 15:57:31 -549.248083 0.0133 MDMin: 17 15:57:36 -549.248899 0.0139 MDMin: 18 15:57:41 -549.249806 0.0207 MDMin: 19 15:57:47 -549.250631 0.0476 MDMin: 20 15:57:52 -549.251027 0.0346 MDMin: 21 15:57:57 -549.251241 0.0094 MDMin: 22 15:58:01 -549.251574 0.0098 MDMin: 23 15:58:04 -549.251988 0.0086 MDMin: 24 15:58:09 -549.252499 0.0088 MDMin: 25 15:58:14 -549.253047 0.0095 MDMin: 26 15:58:17 -549.253543 0.0333 MDMin: 27 15:58:22 -549.253741 0.0323 MDMin: 28 15:58:28 -549.253784 0.0188 MDMin: 29 15:58:32 -549.253891 0.0065 MDMin: 30 15:58:37 -549.254035 0.0064 MDMin: 31 15:58:42 -549.254218 0.0058 MDMin: 32 15:58:47 -549.254427 0.0071 MDMin: 33 15:58:50 -549.254634 0.0136 MDMin: 34 15:58:54 -549.254754 0.0183 MDMin: 35 15:59:00 -549.254791 0.0054 MDMin: 36 15:59:03 -549.254864 0.0043 MDMin: 37 15:59:07 -549.254956 0.0047 MDMin: 38 15:59:10 -549.255056 0.0046 MDMin: 39 15:59:14 -549.255166 0.0083 MDMin: 40 15:59:17 -549.255239 0.0104 MDMin: 41 15:59:20 -549.255264 0.0032 MDMin: 42 15:59:24 -549.255307 0.0034 MDMin: 43 15:59:28 -549.255362 0.0030 MDMin: 44 15:59:33 -549.255421 0.0032 MDMin: 45 15:59:37 -549.255492 0.0049 MDMin: 46 15:59:41 -549.255546 0.0126 MDMin: 47 15:59:45 -549.255561 0.0027 MDMin: 48 15:59:49 -549.255585 0.0023 MDMin: 49 15:59:53 -549.255612 0.0024 MDMin: 50 15:59:55 -549.255648 0.0030 MDMin: 51 15:59:58 -549.255679 0.0067 MDMin: 52 16:00:01 -549.255697 0.0058 MDMin: 53 16:00:03 -549.255706 0.0019 MDMin: 54 16:00:06 -549.255720 0.0019 MDMin: 55 16:00:09 -549.255737 0.0021 MDMin: 56 16:00:12 -549.255760 0.0017 MDMin: 57 16:00:14 -549.255781 0.0020 MDMin: 58 16:00:16 -549.255801 0.0052 MDMin: 59 16:00:19 -549.255813 0.0032 MDMin: 60 16:00:23 -549.255818 0.0014 MDMin: 61 16:00:26 -549.255824 0.0017 MDMin: 62 16:00:29 -549.255835 0.0021 MDMin: 63 16:00:30 -549.255846 0.0030 MDMin: 64 16:00:31 -549.255857 0.0045 MDMin: 65 16:00:32 -549.255868 0.0046 MDMin: 66 16:00:35 -549.255876 0.0015 MDMin: 67 16:00:38 -549.255881 0.0017 MDMin: 68 16:00:40 -549.255887 0.0020 MDMin: 69 16:00:43 -549.255893 0.0026 MDMin: 70 16:00:45 -549.255901 0.0030 MDMin: 71 16:00:48 -549.255905 0.0023 MDMin: 72 16:00:50 -549.255910 0.0008 Optimization terminated successfully. Current function value: 549.251267 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0898091172789464 Migration Energy: 0.8249240142715735 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:01:05 -950.041989 2.8977 MDMin: 1 16:01:07 -950.593093 1.8719 MDMin: 2 16:01:09 -951.117403 0.4175 MDMin: 3 16:01:09 -951.235047 0.1707 MDMin: 4 16:01:11 -951.259690 0.1664 MDMin: 5 16:01:11 -951.269288 0.0617 MDMin: 6 16:01:12 -951.277562 0.0565 MDMin: 7 16:01:14 -951.284808 0.0464 MDMin: 8 16:01:16 -951.289896 0.0922 MDMin: 9 16:01:18 -951.292082 0.0530 MDMin: 10 16:01:20 -951.293430 0.0244 MDMin: 11 16:01:21 -951.295084 0.0224 MDMin: 12 16:01:24 -951.296936 0.0278 MDMin: 13 16:01:27 -951.298729 0.0467 MDMin: 14 16:01:29 -951.299902 0.0591 MDMin: 15 16:01:32 -951.300333 0.0156 MDMin: 16 16:01:34 -951.300976 0.0132 MDMin: 17 16:01:37 -951.301780 0.0136 MDMin: 18 16:01:39 -951.302676 0.0198 MDMin: 19 16:01:42 -951.303500 0.0468 MDMin: 20 16:01:45 -951.303906 0.0357 MDMin: 21 16:01:47 -951.304116 0.0094 MDMin: 22 16:01:47 -951.304433 0.0097 MDMin: 23 16:01:48 -951.304871 0.0087 MDMin: 24 16:01:49 -951.305387 0.0085 MDMin: 25 16:01:49 -951.305947 0.0129 MDMin: 26 16:01:50 -951.306456 0.0414 MDMin: 27 16:01:51 -951.306637 0.0259 MDMin: 28 16:01:51 -951.306705 0.0100 MDMin: 29 16:01:52 -951.306845 0.0063 MDMin: 30 16:01:53 -951.307034 0.0066 MDMin: 31 16:01:53 -951.307264 0.0067 MDMin: 32 16:01:54 -951.307513 0.0116 MDMin: 33 16:01:55 -951.307718 0.0202 MDMin: 34 16:01:55 -951.307815 0.0089 MDMin: 35 16:01:56 -951.307903 0.0045 MDMin: 36 16:01:56 -951.308020 0.0051 MDMin: 37 16:01:57 -951.308163 0.0041 MDMin: 38 16:01:57 -951.308322 0.0072 MDMin: 39 16:01:58 -951.308460 0.0160 MDMin: 40 16:01:59 -951.308519 0.0080 MDMin: 41 16:01:59 -951.308565 0.0039 MDMin: 42 16:02:00 -951.308630 0.0037 MDMin: 43 16:02:00 -951.308712 0.0037 MDMin: 44 16:02:01 -951.308807 0.0041 MDMin: 45 16:02:01 -951.308907 0.0084 MDMin: 46 16:02:02 -951.308969 0.0102 MDMin: 47 16:02:03 -951.308992 0.0030 MDMin: 48 16:02:03 -951.309031 0.0030 MDMin: 49 16:02:04 -951.309082 0.0029 MDMin: 50 16:02:04 -951.309146 0.0030 MDMin: 51 16:02:05 -951.309211 0.0050 MDMin: 52 16:02:05 -951.309260 0.0083 MDMin: 53 16:02:06 -951.309279 0.0024 MDMin: 54 16:02:07 -951.309307 0.0023 MDMin: 55 16:02:08 -951.309342 0.0022 MDMin: 56 16:02:10 -951.309385 0.0028 MDMin: 57 16:02:10 -951.309433 0.0050 MDMin: 58 16:02:11 -951.309467 0.0091 MDMin: 59 16:02:12 -951.309503 0.0059 MDMin: 60 16:02:12 -951.309513 0.0018 MDMin: 61 16:02:13 -951.309529 0.0018 MDMin: 62 16:02:15 -951.309549 0.0019 MDMin: 63 16:02:17 -951.309572 0.0025 MDMin: 64 16:02:19 -951.309598 0.0040 MDMin: 65 16:02:21 -951.309617 0.0054 MDMin: 66 16:02:22 -951.309627 0.0016 MDMin: 67 16:02:23 -951.309638 0.0017 MDMin: 68 16:02:23 -951.309652 0.0022 MDMin: 69 16:02:24 -951.309669 0.0032 MDMin: 70 16:02:24 -951.309686 0.0050 MDMin: 71 16:02:25 -951.309701 0.0057 MDMin: 72 16:02:25 -951.309714 0.0016 MDMin: 73 16:02:26 -951.309720 0.0015 MDMin: 74 16:02:27 -951.309729 0.0019 MDMin: 75 16:02:29 -951.309739 0.0032 MDMin: 76 16:02:31 -951.309748 0.0056 MDMin: 77 16:02:33 -951.309755 0.0041 MDMin: 78 16:02:35 -951.309759 0.0023 MDMin: 79 16:02:36 -951.309765 0.0021 MDMin: 80 16:02:36 -951.309772 0.0029 MDMin: 81 16:02:38 -951.309777 0.0044 MDMin: 82 16:02:40 -951.309783 0.0046 MDMin: 83 16:02:42 -951.309787 0.0029 MDMin: 84 16:02:44 -951.309791 0.0022 MDMin: 85 16:02:46 -951.309796 0.0024 MDMin: 86 16:02:47 -951.309800 0.0035 MDMin: 87 16:02:49 -951.309805 0.0044 MDMin: 88 16:02:50 -951.309809 0.0030 MDMin: 89 16:02:52 -951.309811 0.0021 MDMin: 90 16:02:53 -951.309815 0.0021 MDMin: 91 16:02:55 -951.309819 0.0026 MDMin: 92 16:02:56 -951.309822 0.0031 MDMin: 93 16:02:58 -951.309826 0.0029 MDMin: 94 16:03:00 -951.309829 0.0026 MDMin: 95 16:03:01 -951.309831 0.0026 MDMin: 96 16:03:03 -951.309834 0.0025 MDMin: 97 16:03:04 -951.309837 0.0023 MDMin: 98 16:03:06 -951.309839 0.0024 MDMin: 99 16:03:07 -951.309842 0.0025 MDMin: 100 16:03:09 -951.309845 0.0022 MDMin: 101 16:03:10 -951.309847 0.0023 MDMin: 102 16:03:12 -951.309849 0.0022 MDMin: 103 16:03:13 -951.309852 0.0020 MDMin: 104 16:03:15 -951.309853 0.0021 MDMin: 105 16:03:16 -951.309855 0.0022 MDMin: 106 16:03:18 -951.309858 0.0018 MDMin: 107 16:03:19 -951.309859 0.0019 MDMin: 108 16:03:21 -951.309861 0.0020 MDMin: 109 16:03:23 -951.309863 0.0017 MDMin: 110 16:03:24 -951.309865 0.0018 MDMin: 111 16:03:25 -951.309866 0.0019 MDMin: 112 16:03:26 -951.309868 0.0015 MDMin: 113 16:03:27 -951.309869 0.0016 MDMin: 114 16:03:29 -951.309871 0.0022 MDMin: 115 16:03:30 -951.309872 0.0020 MDMin: 116 16:03:32 -951.309874 0.0010 Optimization terminated successfully. Current function value: 951.305186 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0898048498172557 Migration Energy: 0.8239637750697284 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8268825160594133, 1.089861958743768] [5, 0.8249240142715735, 1.0898091172789464] [6, 0.8239637750697284, 1.0898048498172557] [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: [0.8268825160594133, 0.8249240142715735] Fitting Results: (array([0.82286919, 0.25685269]), 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: [0.8249240142715735, 0.8239637750697284] Fitting Results: (array([0.82264477, 0.28490614]), 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: [0.8268825160594133, 0.8249240142715735, 0.8239637750697284] Fitting Results: (array([0.82277049, 0.26398663]), array([2.72988583e-09]), 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: [1.089861958743768, 1.0898091172789464] Fitting Results: (array([1.08975368, 0.00693003]), 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: [1.0898091172789464, 1.0898048498172557] Fitting Results: (array([1.08979899, 0.00126617]), 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: [1.089861958743768, 1.0898091172789464, 1.0898048498172557] Fitting Results: (array([1.08977361, 0.00548972]), array([1.11274815e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8226447651770844, 0.00012572183953207805] Vacancy Formation Energy: [1.089798987919329, 2.5382647905303202e-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" 0.8226447651770844 "source-unit" "eV" "source-std-uncert-value" 0.00012572183953207805 } "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" 4.840916037559509 "source-unit" "angstrom" } "host-b" { "source-value" 4.840916037559509 "source-unit" "angstrom" } "host-c" { "source-value" 4.840916037559509 "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" [ "Ca" ] } } { "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" 1.089798987919329 "source-unit" "eV" "source-std-uncert-value" 2.5382647905303202e-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" 4.840916037559509 "source-unit" "angstrom" } "host-b" { "source-value" 4.840916037559509 "source-unit" "angstrom" } "host-c" { "source-value" 4.840916037559509 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" -4.418164329921944 "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" 4.840916037559509 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.840916037559509 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.840916037559509 "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" [ "Ca" ] } } ]