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: Ag EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 fcc [4.06355382502] 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 22:54:18 -752.642259 1.8919 MDMin: 1 22:54:18 -752.890489 1.3692 MDMin: 2 22:54:18 -753.198890 0.3673 MDMin: 3 22:54:19 -753.286273 0.1382 MDMin: 4 22:54:19 -753.302578 0.1141 MDMin: 5 22:54:19 -753.310207 0.0539 MDMin: 6 22:54:19 -753.316151 0.0564 MDMin: 7 22:54:19 -753.320756 0.0492 MDMin: 8 22:54:19 -753.323625 0.0698 MDMin: 9 22:54:19 -753.325002 0.0371 MDMin: 10 22:54:19 -753.326304 0.0240 MDMin: 11 22:54:20 -753.327655 0.0301 MDMin: 12 22:54:20 -753.328932 0.0467 MDMin: 13 22:54:20 -753.329771 0.0523 MDMin: 14 22:54:20 -753.330217 0.0238 MDMin: 15 22:54:20 -753.330724 0.0175 MDMin: 16 22:54:20 -753.331287 0.0196 MDMin: 17 22:54:20 -753.331835 0.0333 MDMin: 18 22:54:20 -753.332220 0.0332 MDMin: 19 22:54:20 -753.332444 0.0142 MDMin: 20 22:54:21 -753.332704 0.0116 MDMin: 21 22:54:21 -753.333030 0.0139 MDMin: 22 22:54:21 -753.333346 0.0224 MDMin: 23 22:54:21 -753.333582 0.0271 MDMin: 24 22:54:21 -753.333695 0.0080 MDMin: 25 22:54:21 -753.333837 0.0066 MDMin: 26 22:54:21 -753.334015 0.0071 MDMin: 27 22:54:21 -753.334220 0.0092 MDMin: 28 22:54:21 -753.334382 0.0202 MDMin: 29 22:54:22 -753.334448 0.0065 MDMin: 30 22:54:22 -753.334507 0.0052 MDMin: 31 22:54:22 -753.334585 0.0044 MDMin: 32 22:54:22 -753.334671 0.0048 MDMin: 33 22:54:22 -753.334770 0.0067 MDMin: 34 22:54:22 -753.334830 0.0126 MDMin: 35 22:54:22 -753.334850 0.0037 MDMin: 36 22:54:22 -753.334886 0.0031 MDMin: 37 22:54:23 -753.334926 0.0033 MDMin: 38 22:54:23 -753.334967 0.0040 MDMin: 39 22:54:23 -753.335003 0.0078 MDMin: 40 22:54:23 -753.335016 0.0022 MDMin: 41 22:54:23 -753.335031 0.0023 MDMin: 42 22:54:23 -753.335050 0.0023 MDMin: 43 22:54:23 -753.335071 0.0029 MDMin: 44 22:54:23 -753.335092 0.0051 MDMin: 45 22:54:23 -753.335101 0.0029 MDMin: 46 22:54:24 -753.335107 0.0016 MDMin: 47 22:54:24 -753.335115 0.0017 MDMin: 48 22:54:24 -753.335125 0.0021 MDMin: 49 22:54:24 -753.335137 0.0029 MDMin: 50 22:54:24 -753.335146 0.0033 MDMin: 51 22:54:24 -753.335151 0.0014 MDMin: 52 22:54:24 -753.335156 0.0011 MDMin: 53 22:54:24 -753.335161 0.0015 MDMin: 54 22:54:25 -753.335168 0.0022 MDMin: 55 22:54:25 -753.335175 0.0029 MDMin: 56 22:54:25 -753.335179 0.0014 MDMin: 57 22:54:25 -753.335181 0.0013 MDMin: 58 22:54:25 -753.335184 0.0015 MDMin: 59 22:54:25 -753.335188 0.0019 MDMin: 60 22:54:25 -753.335190 0.0023 MDMin: 61 22:54:25 -753.335194 0.0010 Optimization terminated successfully. Current function value: 753.331518 Iterations: 15 Function evaluations: 30 Formation Energy: 0.850603390047 Migration Energy: 0.711374749316 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:54:27 -1474.970917 1.8933 MDMin: 1 22:54:28 -1475.219488 1.3699 MDMin: 2 22:54:28 -1475.528109 0.3671 MDMin: 3 22:54:28 -1475.615431 0.1381 MDMin: 4 22:54:28 -1475.631728 0.1139 MDMin: 5 22:54:28 -1475.639421 0.0539 MDMin: 6 22:54:29 -1475.645395 0.0568 MDMin: 7 22:54:29 -1475.649926 0.0501 MDMin: 8 22:54:29 -1475.652630 0.0692 MDMin: 9 22:54:29 -1475.653881 0.0343 MDMin: 10 22:54:29 -1475.655141 0.0231 MDMin: 11 22:54:30 -1475.656446 0.0292 MDMin: 12 22:54:30 -1475.657687 0.0468 MDMin: 13 22:54:30 -1475.658491 0.0512 MDMin: 14 22:54:30 -1475.658917 0.0222 MDMin: 15 22:54:31 -1475.659412 0.0164 MDMin: 16 22:54:31 -1475.660005 0.0191 MDMin: 17 22:54:31 -1475.660585 0.0333 MDMin: 18 22:54:31 -1475.661000 0.0355 MDMin: 19 22:54:31 -1475.661248 0.0151 MDMin: 20 22:54:32 -1475.661539 0.0118 MDMin: 21 22:54:32 -1475.661893 0.0142 MDMin: 22 22:54:32 -1475.662286 0.0225 MDMin: 23 22:54:32 -1475.662587 0.0306 MDMin: 24 22:54:32 -1475.662746 0.0112 MDMin: 25 22:54:33 -1475.662921 0.0072 MDMin: 26 22:54:33 -1475.663140 0.0083 MDMin: 27 22:54:33 -1475.663400 0.0114 MDMin: 28 22:54:33 -1475.663625 0.0217 MDMin: 29 22:54:34 -1475.663756 0.0138 MDMin: 30 22:54:34 -1475.663844 0.0061 MDMin: 31 22:54:34 -1475.663964 0.0051 MDMin: 32 22:54:34 -1475.664110 0.0057 MDMin: 33 22:54:35 -1475.664282 0.0083 MDMin: 34 22:54:35 -1475.664422 0.0188 MDMin: 35 22:54:35 -1475.664487 0.0073 MDMin: 36 22:54:35 -1475.664539 0.0044 MDMin: 37 22:54:35 -1475.664610 0.0038 MDMin: 38 22:54:36 -1475.664694 0.0042 MDMin: 39 22:54:36 -1475.664794 0.0046 MDMin: 40 22:54:36 -1475.664876 0.0105 MDMin: 41 22:54:36 -1475.664911 0.0053 MDMin: 42 22:54:37 -1475.664936 0.0031 MDMin: 43 22:54:37 -1475.664974 0.0029 MDMin: 44 22:54:37 -1475.665018 0.0031 MDMin: 45 22:54:37 -1475.665070 0.0064 MDMin: 46 22:54:37 -1475.665103 0.0095 MDMin: 47 22:54:38 -1475.665117 0.0025 MDMin: 48 22:54:38 -1475.665138 0.0023 MDMin: 49 22:54:38 -1475.665168 0.0022 MDMin: 50 22:54:38 -1475.665200 0.0030 MDMin: 51 22:54:38 -1475.665238 0.0053 MDMin: 52 22:54:39 -1475.665259 0.0088 MDMin: 53 22:54:39 -1475.665282 0.0029 MDMin: 54 22:54:39 -1475.665295 0.0018 MDMin: 55 22:54:39 -1475.665310 0.0017 MDMin: 56 22:54:39 -1475.665326 0.0018 MDMin: 57 22:54:39 -1475.665342 0.0034 MDMin: 58 22:54:40 -1475.665352 0.0030 MDMin: 59 22:54:40 -1475.665357 0.0014 MDMin: 60 22:54:40 -1475.665364 0.0015 MDMin: 61 22:54:40 -1475.665372 0.0019 MDMin: 62 22:54:41 -1475.665384 0.0015 MDMin: 63 22:54:41 -1475.665393 0.0038 MDMin: 64 22:54:41 -1475.665399 0.0030 MDMin: 65 22:54:41 -1475.665401 0.0011 MDMin: 66 22:54:41 -1475.665405 0.0014 MDMin: 67 22:54:41 -1475.665411 0.0010 Optimization terminated successfully. Current function value: 1475.661724 Iterations: 15 Function evaluations: 30 Formation Energy: 0.850456288818 Migration Energy: 0.710779759534 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:54:44 -2552.542166 1.8970 MDMin: 1 22:54:44 -2552.791662 1.3720 MDMin: 2 22:54:44 -2553.100972 0.3670 MDMin: 3 22:54:45 -2553.188515 0.1384 MDMin: 4 22:54:45 -2553.204908 0.1145 MDMin: 5 22:54:46 -2553.212623 0.0542 MDMin: 6 22:54:46 -2553.218600 0.0568 MDMin: 7 22:54:46 -2553.223261 0.0498 MDMin: 8 22:54:47 -2553.225980 0.0691 MDMin: 9 22:54:47 -2553.227243 0.0347 MDMin: 10 22:54:47 -2553.228489 0.0233 MDMin: 11 22:54:48 -2553.229799 0.0285 MDMin: 12 22:54:48 -2553.231017 0.0467 MDMin: 13 22:54:48 -2553.231774 0.0501 MDMin: 14 22:54:49 -2553.232196 0.0213 MDMin: 15 22:54:49 -2553.232689 0.0162 MDMin: 16 22:54:49 -2553.233247 0.0181 MDMin: 17 22:54:50 -2553.233807 0.0323 MDMin: 18 22:54:50 -2553.234207 0.0342 MDMin: 19 22:54:50 -2553.234435 0.0146 MDMin: 20 22:54:51 -2553.234717 0.0115 MDMin: 21 22:54:51 -2553.235054 0.0139 MDMin: 22 22:54:51 -2553.235432 0.0218 MDMin: 23 22:54:52 -2553.235719 0.0293 MDMin: 24 22:54:52 -2553.235877 0.0110 MDMin: 25 22:54:52 -2553.236053 0.0071 MDMin: 26 22:54:53 -2553.236270 0.0082 MDMin: 27 22:54:53 -2553.236525 0.0110 MDMin: 28 22:54:53 -2553.236765 0.0209 MDMin: 29 22:54:54 -2553.236903 0.0145 MDMin: 30 22:54:54 -2553.236997 0.0059 MDMin: 31 22:54:54 -2553.237120 0.0050 MDMin: 32 22:54:55 -2553.237284 0.0055 MDMin: 33 22:54:55 -2553.237464 0.0084 MDMin: 34 22:54:56 -2553.237636 0.0189 MDMin: 35 22:54:56 -2553.237714 0.0100 MDMin: 36 22:54:56 -2553.237771 0.0043 MDMin: 37 22:54:57 -2553.237851 0.0038 MDMin: 38 22:54:57 -2553.237955 0.0040 MDMin: 39 22:54:57 -2553.238077 0.0057 MDMin: 40 22:54:58 -2553.238193 0.0137 MDMin: 41 22:54:58 -2553.238251 0.0103 MDMin: 42 22:54:58 -2553.238277 0.0030 MDMin: 43 22:54:59 -2553.238322 0.0031 MDMin: 44 22:54:59 -2553.238387 0.0029 MDMin: 45 22:54:59 -2553.238462 0.0032 MDMin: 46 22:55:00 -2553.238546 0.0071 MDMin: 47 22:55:00 -2553.238605 0.0146 MDMin: 48 22:55:00 -2553.238623 0.0039 MDMin: 49 22:55:01 -2553.238656 0.0032 MDMin: 50 22:55:01 -2553.238691 0.0037 MDMin: 51 22:55:01 -2553.238731 0.0052 MDMin: 52 22:55:02 -2553.238763 0.0063 MDMin: 53 22:55:02 -2553.238787 0.0038 MDMin: 54 22:55:02 -2553.238808 0.0025 MDMin: 55 22:55:03 -2553.238834 0.0023 MDMin: 56 22:55:03 -2553.238864 0.0033 MDMin: 57 22:55:03 -2553.238893 0.0042 MDMin: 58 22:55:04 -2553.238915 0.0041 MDMin: 59 22:55:04 -2553.238931 0.0020 MDMin: 60 22:55:04 -2553.238950 0.0019 MDMin: 61 22:55:04 -2553.238970 0.0029 MDMin: 62 22:55:05 -2553.238992 0.0045 MDMin: 63 22:55:05 -2553.239008 0.0055 MDMin: 64 22:55:05 -2553.239019 0.0025 MDMin: 65 22:55:06 -2553.239031 0.0017 MDMin: 66 22:55:06 -2553.239045 0.0018 MDMin: 67 22:55:06 -2553.239061 0.0027 MDMin: 68 22:55:07 -2553.239076 0.0036 MDMin: 69 22:55:07 -2553.239087 0.0025 MDMin: 70 22:55:07 -2553.239095 0.0015 MDMin: 71 22:55:07 -2553.239105 0.0015 MDMin: 72 22:55:08 -2553.239117 0.0020 MDMin: 73 22:55:08 -2553.239128 0.0025 MDMin: 74 22:55:08 -2553.239140 0.0029 MDMin: 75 22:55:09 -2553.239147 0.0016 MDMin: 76 22:55:09 -2553.239154 0.0013 MDMin: 77 22:55:09 -2553.239162 0.0017 MDMin: 78 22:55:10 -2553.239170 0.0022 MDMin: 79 22:55:10 -2553.239179 0.0015 MDMin: 80 22:55:10 -2553.239186 0.0014 MDMin: 81 22:55:11 -2553.239192 0.0011 MDMin: 82 22:55:11 -2553.239196 0.0014 MDMin: 83 22:55:11 -2553.239201 0.0017 MDMin: 84 22:55:12 -2553.239208 0.0017 MDMin: 85 22:55:12 -2553.239212 0.0024 MDMin: 86 22:55:12 -2553.239216 0.0019 MDMin: 87 22:55:13 -2553.239219 0.0013 MDMin: 88 22:55:13 -2553.239222 0.0014 MDMin: 89 22:55:13 -2553.239226 0.0009 Optimization terminated successfully. Current function value: 2553.235520 Iterations: 15 Function evaluations: 30 Formation Energy: 0.850393118477 Migration Energy: 0.71050822529 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7113747493159508, 0.8506033900467855] [5, 0.7107797595344891, 0.85045628881835] [6, 0.7105082252896864, 0.850393118476859] [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: [0.7113747493159508, 0.7107797595344891] Fitting Results: (array([0.71015551, 0.07803145]), 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: [0.7107797595344891, 0.7105082252896864] Fitting Results: (array([0.71013524, 0.08056511]), 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: [0.7113747493159508, 0.7107797595344891, 0.7105082252896864] Fitting Results: (array([0.71014659, 0.07867575]), array([2.22673436e-11]), 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: [0.8506033900467855, 0.85045628881835] Fitting Results: (array([0.85030195, 0.01929196]), 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: [0.85045628881835, 0.850393118476859] Fitting Results: (array([0.85030635, 0.01874285]), 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: [0.8506033900467855, 0.85045628881835, 0.850393118476859] Fitting Results: (array([0.85030389, 0.01915233]), array([1.04592377e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7101352386896824, 6.182043112550402e-05] Vacancy Formation Energy: [0.850306346029756, 4.304686739500736e-05] FIRE Uncertainty: 4.29764693308e-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" 0.7101352386896824 "source-unit" "eV" "source-std-uncert-value" 6.182043112550402e-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" 4.06355382502 "source-unit" "angstrom" } "host-b" { "source-value" 4.06355382502 "source-unit" "angstrom" } "host-c" { "source-value" 4.06355382502 "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" [ "Ag" ] } } { "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" 0.850306346029756 "source-unit" "eV" "source-std-uncert-value" 4.304686739500736e-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" 4.06355382502 "source-unit" "angstrom" } "host-b" { "source-value" 4.06355382502 "source-unit" "angstrom" } "host-c" { "source-value" 4.06355382502 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.841466611997241 "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" 4.06355382502 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.06355382502 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.06355382502 "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" [ "Ag" ] } } ]