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 LennardJones612_UniversalShifted__MO_959249795837_002 fcc [4.840916067359999] 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 22:44:59 -278.482416 2.8954 MDMin: 1 22:44:59 -279.032741 1.8709 MDMin: 2 22:45:00 -279.556697 0.4176 MDMin: 3 22:45:00 -279.674306 0.1708 MDMin: 4 22:45:00 -279.699002 0.1661 MDMin: 5 22:45:00 -279.708581 0.0623 MDMin: 6 22:45:01 -279.716809 0.0571 MDMin: 7 22:45:01 -279.723998 0.0465 MDMin: 8 22:45:01 -279.729136 0.0916 MDMin: 9 22:45:01 -279.731416 0.0542 MDMin: 10 22:45:01 -279.732793 0.0246 MDMin: 11 22:45:02 -279.734474 0.0228 MDMin: 12 22:45:02 -279.736348 0.0284 MDMin: 13 22:45:02 -279.738145 0.0480 MDMin: 14 22:45:02 -279.739287 0.0594 MDMin: 15 22:45:02 -279.739690 0.0158 MDMin: 16 22:45:02 -279.740312 0.0130 MDMin: 17 22:45:03 -279.741073 0.0133 MDMin: 18 22:45:03 -279.741872 0.0201 MDMin: 19 22:45:03 -279.742604 0.0467 MDMin: 20 22:45:03 -279.742910 0.0269 MDMin: 21 22:45:03 -279.743089 0.0088 MDMin: 22 22:45:03 -279.743359 0.0091 MDMin: 23 22:45:04 -279.743702 0.0079 MDMin: 24 22:45:04 -279.744089 0.0078 MDMin: 25 22:45:04 -279.744476 0.0136 MDMin: 26 22:45:04 -279.744753 0.0424 MDMin: 27 22:45:04 -279.744800 0.0108 MDMin: 28 22:45:04 -279.744902 0.0086 MDMin: 29 22:45:05 -279.745003 0.0082 MDMin: 30 22:45:05 -279.745104 0.0088 MDMin: 31 22:45:05 -279.745191 0.0098 MDMin: 32 22:45:05 -279.745255 0.0077 MDMin: 33 22:45:05 -279.745308 0.0052 MDMin: 34 22:45:05 -279.745361 0.0044 MDMin: 35 22:45:06 -279.745412 0.0047 MDMin: 36 22:45:06 -279.745467 0.0060 MDMin: 37 22:45:06 -279.745510 0.0054 MDMin: 38 22:45:06 -279.745539 0.0036 MDMin: 39 22:45:06 -279.745566 0.0029 MDMin: 40 22:45:06 -279.745594 0.0030 MDMin: 41 22:45:07 -279.745627 0.0026 MDMin: 42 22:45:07 -279.745655 0.0037 MDMin: 43 22:45:07 -279.745672 0.0034 MDMin: 44 22:45:07 -279.745685 0.0021 MDMin: 45 22:45:07 -279.745700 0.0019 MDMin: 46 22:45:08 -279.745714 0.0026 MDMin: 47 22:45:08 -279.745732 0.0039 MDMin: 48 22:45:08 -279.745743 0.0040 MDMin: 49 22:45:08 -279.745750 0.0015 MDMin: 50 22:45:08 -279.745758 0.0019 MDMin: 51 22:45:08 -279.745767 0.0021 MDMin: 52 22:45:09 -279.745778 0.0028 MDMin: 53 22:45:09 -279.745787 0.0031 MDMin: 54 22:45:09 -279.745795 0.0015 MDMin: 55 22:45:09 -279.745800 0.0015 MDMin: 56 22:45:10 -279.745806 0.0018 MDMin: 57 22:45:10 -279.745812 0.0022 MDMin: 58 22:45:10 -279.745819 0.0024 MDMin: 59 22:45:10 -279.745824 0.0021 MDMin: 60 22:45:10 -279.745829 0.0018 MDMin: 61 22:45:10 -279.745832 0.0018 MDMin: 62 22:45:11 -279.745837 0.0008 Optimization terminated successfully. Current function value: 279.741222 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0898474078 Migration Energy: 0.826906518323 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:45:14 -547.989675 2.8966 MDMin: 1 22:45:14 -548.540415 1.8714 MDMin: 2 22:45:14 -549.064493 0.4175 MDMin: 3 22:45:15 -549.182057 0.1707 MDMin: 4 22:45:15 -549.206685 0.1661 MDMin: 5 22:45:16 -549.216313 0.0618 MDMin: 6 22:45:16 -549.224607 0.0567 MDMin: 7 22:45:16 -549.231845 0.0466 MDMin: 8 22:45:16 -549.236929 0.0926 MDMin: 9 22:45:17 -549.239104 0.0527 MDMin: 10 22:45:17 -549.240466 0.0244 MDMin: 11 22:45:17 -549.242130 0.0226 MDMin: 12 22:45:18 -549.243994 0.0281 MDMin: 13 22:45:18 -549.245798 0.0472 MDMin: 14 22:45:19 -549.246982 0.0592 MDMin: 15 22:45:19 -549.247427 0.0156 MDMin: 16 22:45:19 -549.248081 0.0133 MDMin: 17 22:45:19 -549.248898 0.0139 MDMin: 18 22:45:20 -549.249806 0.0207 MDMin: 19 22:45:20 -549.250598 0.0477 MDMin: 20 22:45:21 -549.250997 0.0345 MDMin: 21 22:45:21 -549.251214 0.0095 MDMin: 22 22:45:21 -549.251551 0.0099 MDMin: 23 22:45:22 -549.251988 0.0086 MDMin: 24 22:45:22 -549.252500 0.0088 MDMin: 25 22:45:23 -549.253051 0.0092 MDMin: 26 22:45:23 -549.253562 0.0326 MDMin: 27 22:45:24 -549.253754 0.0346 MDMin: 28 22:45:24 -549.253789 0.0217 MDMin: 29 22:45:25 -549.253888 0.0064 MDMin: 30 22:45:25 -549.254029 0.0064 MDMin: 31 22:45:26 -549.254210 0.0056 MDMin: 32 22:45:26 -549.254419 0.0063 MDMin: 33 22:45:27 -549.254632 0.0108 MDMin: 34 22:45:27 -549.254780 0.0212 MDMin: 35 22:45:28 -549.254826 0.0049 MDMin: 36 22:45:28 -549.254903 0.0041 MDMin: 37 22:45:28 -549.255001 0.0045 MDMin: 38 22:45:29 -549.255112 0.0046 MDMin: 39 22:45:29 -549.255221 0.0095 MDMin: 40 22:45:30 -549.255291 0.0127 MDMin: 41 22:45:30 -549.255315 0.0033 MDMin: 42 22:45:31 -549.255357 0.0034 MDMin: 43 22:45:31 -549.255410 0.0029 MDMin: 44 22:45:32 -549.255467 0.0034 MDMin: 45 22:45:32 -549.255526 0.0054 MDMin: 46 22:45:33 -549.255571 0.0090 MDMin: 47 22:45:33 -549.255588 0.0024 MDMin: 48 22:45:34 -549.255611 0.0022 MDMin: 49 22:45:34 -549.255638 0.0023 MDMin: 50 22:45:35 -549.255674 0.0021 MDMin: 51 22:45:35 -549.255707 0.0028 MDMin: 52 22:45:35 -549.255735 0.0061 MDMin: 53 22:45:36 -549.255749 0.0019 MDMin: 54 22:45:36 -549.255760 0.0016 MDMin: 55 22:45:37 -549.255773 0.0020 MDMin: 56 22:45:37 -549.255790 0.0027 MDMin: 57 22:45:38 -549.255804 0.0039 MDMin: 58 22:45:38 -549.255817 0.0038 MDMin: 59 22:45:39 -549.255822 0.0017 MDMin: 60 22:45:39 -549.255829 0.0017 MDMin: 61 22:45:40 -549.255838 0.0021 MDMin: 62 22:45:40 -549.255849 0.0029 MDMin: 63 22:45:41 -549.255859 0.0040 MDMin: 64 22:45:41 -549.255867 0.0040 MDMin: 65 22:45:41 -549.255871 0.0020 MDMin: 66 22:45:42 -549.255876 0.0018 MDMin: 67 22:45:42 -549.255882 0.0025 MDMin: 68 22:45:43 -549.255888 0.0039 MDMin: 69 22:45:43 -549.255893 0.0044 MDMin: 70 22:45:44 -549.255897 0.0029 MDMin: 71 22:45:44 -549.255900 0.0020 MDMin: 72 22:45:45 -549.255904 0.0020 MDMin: 73 22:45:45 -549.255908 0.0029 MDMin: 74 22:45:46 -549.255912 0.0038 MDMin: 75 22:45:46 -549.255916 0.0026 MDMin: 76 22:45:47 -549.255918 0.0019 MDMin: 77 22:45:47 -549.255921 0.0018 MDMin: 78 22:45:47 -549.255924 0.0020 MDMin: 79 22:45:48 -549.255927 0.0021 MDMin: 80 22:45:48 -549.255930 0.0020 MDMin: 81 22:45:49 -549.255933 0.0022 MDMin: 82 22:45:49 -549.255935 0.0026 MDMin: 83 22:45:50 -549.255937 0.0020 MDMin: 84 22:45:50 -549.255940 0.0012 MDMin: 85 22:45:51 -549.255941 0.0015 MDMin: 86 22:45:51 -549.255944 0.0016 MDMin: 87 22:45:52 -549.255946 0.0015 MDMin: 88 22:45:52 -549.255948 0.0018 MDMin: 89 22:45:52 -549.255950 0.0016 MDMin: 90 22:45:53 -549.255952 0.0010 Optimization terminated successfully. Current function value: 549.251290 Iterations: 15 Function evaluations: 30 Formation Energy: 1.08979700015 Migration Energy: 0.824913188467 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:45:59 -950.042217 2.8973 MDMin: 1 22:46:00 -950.593196 1.8717 MDMin: 2 22:46:01 -951.117386 0.4175 MDMin: 3 22:46:01 -951.234975 0.1707 MDMin: 4 22:46:02 -951.259605 0.1663 MDMin: 5 22:46:02 -951.269214 0.0617 MDMin: 6 22:46:03 -951.277500 0.0566 MDMin: 7 22:46:03 -951.284753 0.0464 MDMin: 8 22:46:04 -951.289858 0.0923 MDMin: 9 22:46:04 -951.292053 0.0531 MDMin: 10 22:46:05 -951.293405 0.0244 MDMin: 11 22:46:05 -951.295063 0.0225 MDMin: 12 22:46:06 -951.296920 0.0279 MDMin: 13 22:46:07 -951.298717 0.0467 MDMin: 14 22:46:07 -951.299892 0.0591 MDMin: 15 22:46:08 -951.300325 0.0156 MDMin: 16 22:46:08 -951.300969 0.0133 MDMin: 17 22:46:09 -951.301775 0.0136 MDMin: 18 22:46:09 -951.302673 0.0199 MDMin: 19 22:46:10 -951.303495 0.0469 MDMin: 20 22:46:10 -951.303885 0.0356 MDMin: 21 22:46:11 -951.304097 0.0094 MDMin: 22 22:46:12 -951.304433 0.0098 MDMin: 23 22:46:12 -951.304871 0.0087 MDMin: 24 22:46:13 -951.305389 0.0086 MDMin: 25 22:46:13 -951.305947 0.0127 MDMin: 26 22:46:14 -951.306442 0.0413 MDMin: 27 22:46:14 -951.306633 0.0271 MDMin: 28 22:46:15 -951.306698 0.0112 MDMin: 29 22:46:16 -951.306837 0.0064 MDMin: 30 22:46:16 -951.307022 0.0066 MDMin: 31 22:46:16 -951.307250 0.0067 MDMin: 32 22:46:17 -951.307501 0.0112 MDMin: 33 22:46:17 -951.307722 0.0198 MDMin: 34 22:46:18 -951.307824 0.0109 MDMin: 35 22:46:18 -951.307905 0.0046 MDMin: 36 22:46:19 -951.308011 0.0050 MDMin: 37 22:46:19 -951.308152 0.0042 MDMin: 38 22:46:20 -951.308313 0.0053 MDMin: 39 22:46:20 -951.308475 0.0079 MDMin: 40 22:46:21 -951.308587 0.0123 MDMin: 41 22:46:21 -951.308632 0.0039 MDMin: 42 22:46:22 -951.308696 0.0034 MDMin: 43 22:46:23 -951.308778 0.0037 MDMin: 44 22:46:23 -951.308873 0.0037 MDMin: 45 22:46:24 -951.308967 0.0081 MDMin: 46 22:46:25 -951.309041 0.0124 MDMin: 47 22:46:26 -951.309067 0.0027 MDMin: 48 22:46:26 -951.309106 0.0029 MDMin: 49 22:46:27 -951.309157 0.0026 MDMin: 50 22:46:27 -951.309212 0.0029 MDMin: 51 22:46:28 -951.309274 0.0059 MDMin: 52 22:46:29 -951.309315 0.0083 MDMin: 53 22:46:29 -951.309331 0.0023 MDMin: 54 22:46:30 -951.309357 0.0022 MDMin: 55 22:46:31 -951.309388 0.0024 MDMin: 56 22:46:31 -951.309428 0.0022 MDMin: 57 22:46:32 -951.309466 0.0055 MDMin: 58 22:46:32 -951.309499 0.0135 MDMin: 59 22:46:32 -951.309510 0.0019 MDMin: 60 22:46:33 -951.309525 0.0019 MDMin: 61 22:46:33 -951.309546 0.0029 MDMin: 62 22:46:34 -951.309569 0.0066 MDMin: 63 22:46:35 -951.309592 0.0147 MDMin: 64 22:46:35 -951.309604 0.0096 MDMin: 65 22:46:36 -951.309612 0.0021 MDMin: 66 22:46:37 -951.309622 0.0018 MDMin: 67 22:46:38 -951.309637 0.0029 MDMin: 68 22:46:39 -951.309653 0.0063 MDMin: 69 22:46:40 -951.309669 0.0133 MDMin: 70 22:46:41 -951.309679 0.0072 MDMin: 71 22:46:42 -951.309684 0.0023 MDMin: 72 22:46:42 -951.309692 0.0021 MDMin: 73 22:46:43 -951.309703 0.0033 MDMin: 74 22:46:44 -951.309714 0.0067 MDMin: 75 22:46:45 -951.309725 0.0105 MDMin: 76 22:46:46 -951.309730 0.0042 MDMin: 77 22:46:47 -951.309735 0.0024 MDMin: 78 22:46:48 -951.309743 0.0027 MDMin: 79 22:46:48 -951.309750 0.0043 MDMin: 80 22:46:49 -951.309759 0.0072 MDMin: 81 22:46:50 -951.309764 0.0071 MDMin: 82 22:46:51 -951.309768 0.0027 MDMin: 83 22:46:51 -951.309773 0.0020 MDMin: 84 22:46:52 -951.309778 0.0028 MDMin: 85 22:46:53 -951.309784 0.0049 MDMin: 86 22:46:53 -951.309791 0.0069 MDMin: 87 22:46:54 -951.309794 0.0038 MDMin: 88 22:46:55 -951.309797 0.0021 MDMin: 89 22:46:56 -951.309801 0.0021 MDMin: 90 22:46:56 -951.309805 0.0033 MDMin: 91 22:46:57 -951.309810 0.0053 MDMin: 92 22:46:58 -951.309814 0.0047 MDMin: 93 22:46:59 -951.309817 0.0024 MDMin: 94 22:47:00 -951.309820 0.0019 MDMin: 95 22:47:01 -951.309823 0.0022 MDMin: 96 22:47:02 -951.309827 0.0035 MDMin: 97 22:47:02 -951.309830 0.0048 MDMin: 98 22:47:03 -951.309833 0.0027 MDMin: 99 22:47:04 -951.309835 0.0019 MDMin: 100 22:47:05 -951.309838 0.0021 MDMin: 101 22:47:06 -951.309840 0.0028 MDMin: 102 22:47:06 -951.309843 0.0031 MDMin: 103 22:47:07 -951.309846 0.0030 MDMin: 104 22:47:08 -951.309847 0.0026 MDMin: 105 22:47:09 -951.309849 0.0020 MDMin: 106 22:47:10 -951.309852 0.0017 MDMin: 107 22:47:11 -951.309854 0.0021 MDMin: 108 22:47:11 -951.309856 0.0026 MDMin: 109 22:47:12 -951.309858 0.0021 MDMin: 110 22:47:13 -951.309860 0.0020 MDMin: 111 22:47:14 -951.309861 0.0022 MDMin: 112 22:47:15 -951.309863 0.0020 MDMin: 113 22:47:15 -951.309864 0.0014 MDMin: 114 22:47:16 -951.309866 0.0015 MDMin: 115 22:47:17 -951.309867 0.0017 MDMin: 116 22:47:18 -951.309869 0.0014 MDMin: 117 22:47:18 -951.309871 0.0017 MDMin: 118 22:47:19 -951.309872 0.0022 MDMin: 119 22:47:20 -951.309873 0.0017 MDMin: 120 22:47:21 -951.309874 0.0008 Optimization terminated successfully. Current function value: 951.305185 Iterations: 15 Function evaluations: 30 Formation Energy: 1.08978536998 Migration Energy: 0.823983399707 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8269065183234829, 1.0898474078036884] [5, 0.8249131884673488, 1.0897970001468593] [6, 0.8239833997070036, 1.0897853699833604] [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: [0.8269065183234829, 0.8249131884673488] Fitting Results: (array([0.82282183, 0.26142031]), 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: [0.8249131884673488, 0.8239833997070036] Fitting Results: (array([0.82270622, 0.27587139]), 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: [0.8269065183234829, 0.8249131884673488, 0.8239833997070036] Fitting Results: (array([0.82277098, 0.26509519]), array([7.24390642e-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: [1.0898474078036884, 1.0897970001468593] Fitting Results: (array([1.08974411, 0.00661084]), 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: [1.0897970001468593, 1.0897853699833604] Fitting Results: (array([1.08976939, 0.00345071]), 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: [1.0898474078036884, 1.0897970001468593, 1.0897853699833604] Fitting Results: (array([1.08975523, 0.00580723]), array([3.46403833e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8227062173438924, 7.038132148763961e-05] Vacancy Formation Energy: [1.0897693944840492, 2.4090325302300747e-05] FIRE Uncertainty: 1.94878600723e-05 [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" 0.8227062173438924 "source-unit" "eV" "source-std-uncert-value" 7.038132148763961e-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" 4.840916067359999 "source-unit" "angstrom" } "host-b" { "source-value" 4.840916067359999 "source-unit" "angstrom" } "host-c" { "source-value" 4.840916067359999 "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" 1.0897693944840492 "source-unit" "eV" "source-std-uncert-value" 2.4090325302300747e-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" 4.840916067359999 "source-unit" "angstrom" } "host-b" { "source-value" 4.840916067359999 "source-unit" "angstrom" } "host-c" { "source-value" 4.840916067359999 "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" -4.418164329921906 "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" 4.840916067359999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.840916067359999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.840916067359999 "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" ] } } ]