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: Al EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 fcc [4.128871455788613] 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 16:40:14 -945.416699 1.2822 MDMin: 1 16:40:15 -945.538802 1.0723 MDMin: 2 16:40:15 -945.762019 0.5505 MDMin: 3 16:40:16 -945.876891 0.1315 MDMin: 4 16:40:16 -945.911593 0.1090 MDMin: 5 16:40:16 -945.922695 0.0692 MDMin: 6 16:40:17 -945.928530 0.0404 MDMin: 7 16:40:17 -945.931649 0.0335 MDMin: 8 16:40:17 -945.934654 0.0277 MDMin: 9 16:40:18 -945.937286 0.0216 MDMin: 10 16:40:18 -945.939068 0.0279 MDMin: 11 16:40:19 -945.939840 0.0335 MDMin: 12 16:40:19 -945.939951 0.0270 MDMin: 13 16:40:19 -945.940216 0.0136 MDMin: 14 16:40:19 -945.940540 0.0120 MDMin: 15 16:40:20 -945.940901 0.0110 MDMin: 16 16:40:20 -945.941291 0.0098 MDMin: 17 16:40:20 -945.941671 0.0101 MDMin: 18 16:40:21 -945.941951 0.0219 MDMin: 19 16:40:21 -945.942018 0.0067 MDMin: 20 16:40:22 -945.942110 0.0062 MDMin: 21 16:40:22 -945.942219 0.0057 MDMin: 22 16:40:22 -945.942337 0.0051 MDMin: 23 16:40:23 -945.942450 0.0056 MDMin: 24 16:40:23 -945.942521 0.0086 MDMin: 25 16:40:24 -945.942536 0.0041 MDMin: 26 16:40:24 -945.942566 0.0036 MDMin: 27 16:40:25 -945.942600 0.0033 MDMin: 28 16:40:25 -945.942638 0.0030 MDMin: 29 16:40:25 -945.942676 0.0029 MDMin: 30 16:40:26 -945.942705 0.0035 MDMin: 31 16:40:26 -945.942717 0.0023 MDMin: 32 16:40:26 -945.942729 0.0021 MDMin: 33 16:40:27 -945.942745 0.0019 MDMin: 34 16:40:28 -945.942762 0.0017 MDMin: 35 16:40:28 -945.942781 0.0016 MDMin: 36 16:40:29 -945.942796 0.0020 MDMin: 37 16:40:30 -945.942801 0.0013 MDMin: 38 16:40:31 -945.942806 0.0012 MDMin: 39 16:40:32 -945.942813 0.0011 MDMin: 40 16:40:32 -945.942820 0.0010 Optimization terminated successfully. Current function value: 945.940050 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7536749527677102 Migration Energy: 0.4128365484112919 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:40:41 -1851.668769 1.2861 MDMin: 1 16:40:42 -1851.791564 1.0750 MDMin: 2 16:40:42 -1852.015733 0.5505 MDMin: 3 16:40:43 -1852.130899 0.1320 MDMin: 4 16:40:43 -1852.165563 0.1101 MDMin: 5 16:40:44 -1852.176753 0.0688 MDMin: 6 16:40:45 -1852.182644 0.0409 MDMin: 7 16:40:47 -1852.185863 0.0339 MDMin: 8 16:40:48 -1852.188967 0.0280 MDMin: 9 16:40:49 -1852.191711 0.0219 MDMin: 10 16:40:50 -1852.193641 0.0279 MDMin: 11 16:40:51 -1852.194523 0.0374 MDMin: 12 16:40:52 -1852.194674 0.0290 MDMin: 13 16:40:52 -1852.194999 0.0137 MDMin: 14 16:40:53 -1852.195388 0.0122 MDMin: 15 16:40:54 -1852.195831 0.0112 MDMin: 16 16:40:54 -1852.196321 0.0099 MDMin: 17 16:40:55 -1852.196817 0.0095 MDMin: 18 16:40:56 -1852.197231 0.0206 MDMin: 19 16:40:57 -1852.197384 0.0124 MDMin: 20 16:40:58 -1852.197460 0.0065 MDMin: 21 16:40:59 -1852.197577 0.0060 MDMin: 22 16:41:00 -1852.197724 0.0056 MDMin: 23 16:41:00 -1852.197891 0.0051 MDMin: 24 16:41:01 -1852.198069 0.0048 MDMin: 25 16:41:02 -1852.198236 0.0108 MDMin: 26 16:41:03 -1852.198323 0.0178 MDMin: 27 16:41:04 -1852.198331 0.0130 MDMin: 28 16:41:05 -1852.198354 0.0035 MDMin: 29 16:41:06 -1852.198395 0.0031 MDMin: 30 16:41:07 -1852.198444 0.0030 MDMin: 31 16:41:08 -1852.198500 0.0028 MDMin: 32 16:41:09 -1852.198556 0.0045 MDMin: 33 16:41:10 -1852.198598 0.0077 MDMin: 34 16:41:10 -1852.198611 0.0021 MDMin: 35 16:41:11 -1852.198630 0.0019 MDMin: 36 16:41:12 -1852.198655 0.0018 MDMin: 37 16:41:13 -1852.198683 0.0016 MDMin: 38 16:41:15 -1852.198714 0.0015 MDMin: 39 16:41:15 -1852.198744 0.0028 MDMin: 40 16:41:17 -1852.198765 0.0069 MDMin: 41 16:41:18 -1852.198766 0.0045 MDMin: 42 16:41:19 -1852.198772 0.0011 MDMin: 43 16:41:20 -1852.198779 0.0010 MDMin: 44 16:41:21 -1852.198788 0.0009 Optimization terminated successfully. Current function value: 1852.195996 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7497080388936865 Migration Energy: 0.4118408992519562 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:41:27 -3203.618117 1.2868 MDMin: 1 16:41:29 -3203.741051 1.0754 MDMin: 2 16:41:30 -3203.965342 0.5501 MDMin: 3 16:41:31 -3204.080468 0.1322 MDMin: 4 16:41:32 -3204.115184 0.1104 MDMin: 5 16:41:33 -3204.126441 0.0689 MDMin: 6 16:41:34 -3204.132371 0.0410 MDMin: 7 16:41:34 -3204.135626 0.0339 MDMin: 8 16:41:35 -3204.138772 0.0281 MDMin: 9 16:41:36 -3204.141565 0.0221 MDMin: 10 16:41:37 -3204.143538 0.0280 MDMin: 11 16:41:39 -3204.144451 0.0384 MDMin: 12 16:41:40 -3204.144633 0.0290 MDMin: 13 16:41:41 -3204.144996 0.0137 MDMin: 14 16:41:41 -3204.145408 0.0122 MDMin: 15 16:41:43 -3204.145878 0.0112 MDMin: 16 16:41:44 -3204.146401 0.0099 MDMin: 17 16:41:45 -3204.146936 0.0092 MDMin: 18 16:41:46 -3204.147401 0.0175 MDMin: 19 16:41:47 -3204.147598 0.0145 MDMin: 20 16:41:49 -3204.147672 0.0067 MDMin: 21 16:41:50 -3204.147798 0.0061 MDMin: 22 16:41:50 -3204.147958 0.0057 MDMin: 23 16:41:52 -3204.148144 0.0052 MDMin: 24 16:41:53 -3204.148345 0.0058 MDMin: 25 16:41:54 -3204.148530 0.0135 MDMin: 26 16:41:56 -3204.148618 0.0117 MDMin: 27 16:41:57 -3204.148647 0.0045 MDMin: 28 16:41:59 -3204.148701 0.0036 MDMin: 29 16:42:00 -3204.148771 0.0035 MDMin: 30 16:42:01 -3204.148854 0.0032 MDMin: 31 16:42:01 -3204.148945 0.0037 MDMin: 32 16:42:03 -3204.149031 0.0069 MDMin: 33 16:42:04 -3204.149079 0.0072 MDMin: 34 16:42:05 -3204.149097 0.0026 MDMin: 35 16:42:06 -3204.149127 0.0024 MDMin: 36 16:42:07 -3204.149166 0.0023 MDMin: 37 16:42:08 -3204.149212 0.0021 MDMin: 38 16:42:09 -3204.149262 0.0021 MDMin: 39 16:42:10 -3204.149309 0.0045 MDMin: 40 16:42:11 -3204.149335 0.0049 MDMin: 41 16:42:12 -3204.149343 0.0019 MDMin: 42 16:42:13 -3204.149357 0.0016 MDMin: 43 16:42:14 -3204.149375 0.0015 MDMin: 44 16:42:14 -3204.149397 0.0014 MDMin: 45 16:42:15 -3204.149422 0.0014 MDMin: 46 16:42:15 -3204.149446 0.0022 MDMin: 47 16:42:16 -3204.149463 0.0028 MDMin: 48 16:42:17 -3204.149468 0.0011 MDMin: 49 16:42:18 -3204.149477 0.0010 Optimization terminated successfully. Current function value: 3204.146672 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7478861703129951 Migration Energy: 0.4111771139673692 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.4128365484112919, 0.7536749527677102] [5, 0.4118408992519562, 0.7497080388936865] [6, 0.4111771139673692, 0.7478861703129951] [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: [0.4128365484112919, 0.4118408992519562] Fitting Results: (array([0.41079628, 0.13057694]), 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: [0.4118408992519562, 0.4111771139673692] Fitting Results: (array([0.41026532, 0.19694728]), 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: [0.4128365484112919, 0.4118408992519562, 0.4111771139673692] Fitting Results: (array([0.41056276, 0.14745478]), array([1.52798912e-08]), 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: [0.7536749527677102, 0.7497080388936865] Fitting Results: (array([0.74554603, 0.520251 ]), 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: [0.7497080388936865, 0.7478861703129951] Fitting Results: (array([0.7453836 , 0.54055441]), 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: [0.7536749527677102, 0.7497080388936865, 0.7478861703129951] Fitting Results: (array([0.74547459, 0.52541412]), array([1.4299152e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.4102653209940355, 0.0002974394820298154] Vacancy Formation Energy: [0.7453836035812763, 9.098999184986578e-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" 0.4102653209940355 "source-unit" "eV" "source-std-uncert-value" 0.0002974394820298154 } "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" 4.128871455788613 "source-unit" "angstrom" } "host-b" { "source-value" 4.128871455788613 "source-unit" "angstrom" } "host-c" { "source-value" 4.128871455788613 "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" [ "Al" ] } } { "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" 0.7453836035812763 "source-unit" "eV" "source-std-uncert-value" 9.098999184986578e-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" 4.128871455788613 "source-unit" "angstrom" } "host-b" { "source-value" 4.128871455788613 "source-unit" "angstrom" } "host-c" { "source-value" 4.128871455788613 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.856573510486767 "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" 4.128871455788613 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.128871455788613 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.128871455788613 "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" [ "Al" ] } } ]