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: Rh Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000 fcc [3.79999965429306] 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 16:02:36 -1461.028866 5.3210 MDMin: 1 16:02:38 -1462.440004 1.6011 MDMin: 2 16:02:39 -1462.649392 1.5363 MDMin: 3 16:02:40 -1462.771402 0.6327 MDMin: 4 16:02:41 -1462.787909 0.7363 MDMin: 5 16:02:42 -1462.815671 0.3316 MDMin: 6 16:02:43 -1462.819511 0.3725 MDMin: 7 16:02:44 -1462.827645 0.1538 MDMin: 8 16:02:45 -1462.829942 0.1970 MDMin: 9 16:02:46 -1462.832336 0.0875 MDMin: 10 16:02:47 -1462.833812 0.0911 MDMin: 11 16:02:48 -1462.834658 0.0299 MDMin: 12 16:02:49 -1462.835592 0.0375 MDMin: 13 16:02:50 -1462.836171 0.0392 MDMin: 14 16:02:51 -1462.836504 0.0211 MDMin: 15 16:02:52 -1462.836787 0.0189 MDMin: 16 16:02:57 -1462.837035 0.0324 MDMin: 17 16:03:04 -1462.837168 0.0244 MDMin: 18 16:03:11 -1462.837244 0.0105 MDMin: 19 16:03:19 -1462.837346 0.0154 MDMin: 20 16:03:27 -1462.837437 0.0238 MDMin: 21 16:03:34 -1462.837474 0.0176 MDMin: 22 16:03:41 -1462.837503 0.0101 MDMin: 23 16:03:48 -1462.837542 0.0134 MDMin: 24 16:03:55 -1462.837575 0.0199 MDMin: 25 16:04:02 -1462.837590 0.0079 MDMin: 26 16:04:11 -1462.837608 0.0053 MDMin: 27 16:04:18 -1462.837633 0.0069 MDMin: 28 16:04:26 -1462.837654 0.0087 MDMin: 29 16:04:32 -1462.837664 0.0027 MDMin: 30 16:04:36 -1462.837680 0.0024 MDMin: 31 16:04:41 -1462.837702 0.0048 MDMin: 32 16:04:50 -1462.837716 0.0056 MDMin: 33 16:04:57 -1462.837722 0.0015 MDMin: 34 16:05:03 -1462.837738 0.0022 MDMin: 35 16:05:06 -1462.837757 0.0057 MDMin: 36 16:05:11 -1462.837763 0.0017 MDMin: 37 16:05:19 -1462.837769 0.0010 MDMin: 38 16:05:24 -1462.837783 0.0010 Optimization terminated successfully. Current function value: 1462.829133 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7614200760310723 Migration Energy: 1.6594465034629593 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:05:53 -2864.026839 5.3239 MDMin: 1 16:05:58 -2865.438947 1.6002 MDMin: 2 16:06:04 -2865.648795 1.5371 MDMin: 3 16:06:10 -2865.770386 0.6328 MDMin: 4 16:06:15 -2865.787314 0.7364 MDMin: 5 16:06:20 -2865.815140 0.3315 MDMin: 6 16:06:21 -2865.819477 0.3710 MDMin: 7 16:06:22 -2865.827630 0.1532 MDMin: 8 16:06:26 -2865.830352 0.1947 MDMin: 9 16:06:31 -2865.832766 0.0867 MDMin: 10 16:06:35 -2865.834565 0.0871 MDMin: 11 16:06:37 -2865.835638 0.0233 MDMin: 12 16:06:38 -2865.836855 0.0268 MDMin: 13 16:06:39 -2865.838020 0.0567 MDMin: 14 16:06:40 -2865.838452 0.0559 MDMin: 15 16:06:46 -2865.838584 0.0195 MDMin: 16 16:06:49 -2865.838946 0.0248 MDMin: 17 16:06:52 -2865.839204 0.0302 MDMin: 18 16:06:56 -2865.839327 0.0197 MDMin: 19 16:06:59 -2865.839469 0.0193 MDMin: 20 16:07:01 -2865.839612 0.0237 MDMin: 21 16:07:02 -2865.839699 0.0277 MDMin: 22 16:07:05 -2865.839755 0.0135 MDMin: 23 16:07:08 -2865.839827 0.0164 MDMin: 24 16:07:11 -2865.839893 0.0278 MDMin: 25 16:07:14 -2865.839930 0.0167 MDMin: 26 16:07:16 -2865.839961 0.0075 MDMin: 27 16:07:17 -2865.840004 0.0093 MDMin: 28 16:07:18 -2865.840047 0.0133 MDMin: 29 16:07:20 -2865.840071 0.0110 MDMin: 30 16:07:22 -2865.840090 0.0075 MDMin: 31 16:07:24 -2865.840116 0.0100 MDMin: 32 16:07:26 -2865.840139 0.0146 MDMin: 33 16:07:27 -2865.840151 0.0069 MDMin: 34 16:07:28 -2865.840165 0.0041 MDMin: 35 16:07:30 -2865.840185 0.0066 MDMin: 36 16:07:31 -2865.840203 0.0091 MDMin: 37 16:07:32 -2865.840213 0.0034 MDMin: 38 16:07:33 -2865.840224 0.0024 MDMin: 39 16:07:34 -2865.840242 0.0041 MDMin: 40 16:07:35 -2865.840257 0.0061 MDMin: 41 16:07:37 -2865.840264 0.0014 MDMin: 42 16:07:38 -2865.840276 0.0017 MDMin: 43 16:07:39 -2865.840293 0.0032 MDMin: 44 16:07:40 -2865.840306 0.0049 MDMin: 45 16:07:41 -2865.840312 0.0010 MDMin: 46 16:07:43 -2865.840325 0.0012 MDMin: 47 16:07:44 -2865.840345 0.0037 MDMin: 48 16:07:45 -2865.840354 0.0049 MDMin: 49 16:07:45 -2865.840358 0.0010 MDMin: 50 16:07:46 -2865.840371 0.0012 MDMin: 51 16:07:47 -2865.840386 0.0036 MDMin: 52 16:07:49 -2865.840391 0.0012 MDMin: 53 16:07:50 -2865.840394 0.0008 Optimization terminated successfully. Current function value: 2865.831616 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7609732705886927 Migration Energy: 1.657409337997251 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:07:55 -4957.025343 5.3266 MDMin: 1 16:07:56 -4958.438544 1.6001 MDMin: 2 16:07:57 -4958.648527 1.5382 MDMin: 3 16:07:58 -4958.770034 0.6331 MDMin: 4 16:07:59 -4958.786999 0.7370 MDMin: 5 16:07:59 -4958.814840 0.3317 MDMin: 6 16:08:00 -4958.819315 0.3711 MDMin: 7 16:08:01 -4958.827488 0.1532 MDMin: 8 16:08:02 -4958.830347 0.1942 MDMin: 9 16:08:03 -4958.832778 0.0865 MDMin: 10 16:08:04 -4958.834689 0.0861 MDMin: 11 16:08:05 -4958.835844 0.0236 MDMin: 12 16:08:05 -4958.837130 0.0280 MDMin: 13 16:08:06 -4958.838421 0.0629 MDMin: 14 16:08:07 -4958.838965 0.0683 MDMin: 15 16:08:08 -4958.839141 0.0256 MDMin: 16 16:08:09 -4958.839581 0.0341 MDMin: 17 16:08:10 -4958.839874 0.0328 MDMin: 18 16:08:10 -4958.840043 0.0212 MDMin: 19 16:08:11 -4958.840249 0.0239 MDMin: 20 16:08:12 -4958.840454 0.0273 MDMin: 21 16:08:13 -4958.840578 0.0332 MDMin: 22 16:08:14 -4958.840664 0.0181 MDMin: 23 16:08:15 -4958.840774 0.0194 MDMin: 24 16:08:15 -4958.840877 0.0349 MDMin: 25 16:08:16 -4958.840939 0.0240 MDMin: 26 16:08:18 -4958.840989 0.0113 MDMin: 27 16:08:19 -4958.841058 0.0125 MDMin: 28 16:08:20 -4958.841127 0.0174 MDMin: 29 16:08:21 -4958.841170 0.0173 MDMin: 30 16:08:21 -4958.841203 0.0122 MDMin: 31 16:08:22 -4958.841246 0.0151 MDMin: 32 16:08:23 -4958.841284 0.0210 MDMin: 33 16:08:24 -4958.841306 0.0126 MDMin: 34 16:08:25 -4958.841329 0.0072 MDMin: 35 16:08:26 -4958.841361 0.0102 MDMin: 36 16:08:27 -4958.841391 0.0142 MDMin: 37 16:08:27 -4958.841408 0.0077 MDMin: 38 16:08:28 -4958.841425 0.0043 MDMin: 39 16:08:29 -4958.841450 0.0062 MDMin: 40 16:08:30 -4958.841475 0.0104 MDMin: 41 16:08:31 -4958.841488 0.0055 MDMin: 42 16:08:32 -4958.841501 0.0032 MDMin: 43 16:08:33 -4958.841521 0.0042 MDMin: 44 16:08:33 -4958.841542 0.0082 MDMin: 45 16:08:34 -4958.841554 0.0055 MDMin: 46 16:08:35 -4958.841562 0.0028 MDMin: 47 16:08:36 -4958.841577 0.0048 MDMin: 48 16:08:37 -4958.841592 0.0094 MDMin: 49 16:08:38 -4958.841600 0.0045 MDMin: 50 16:08:39 -4958.841606 0.0015 MDMin: 51 16:08:40 -4958.841619 0.0021 MDMin: 52 16:08:40 -4958.841636 0.0058 MDMin: 53 16:08:41 -4958.841645 0.0050 MDMin: 54 16:08:42 -4958.841649 0.0011 MDMin: 55 16:08:43 -4958.841662 0.0012 MDMin: 56 16:08:44 -4958.841680 0.0036 MDMin: 57 16:08:45 -4958.841691 0.0060 MDMin: 58 16:08:46 -4958.841694 0.0010 Optimization terminated successfully. Current function value: 4958.832879 Iterations: 15 Function evaluations: 30 Formation Energy: 1.760808031956003 Migration Energy: 1.6563102425634497 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.6594465034629593, 1.7614200760310723] [5, 1.657409337997251, 1.7609732705886927] [6, 1.6563102425634497, 1.760808031956003] [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: [1.6594465034629593, 1.657409337997251] Fitting Results: (array([1.65527198, 0.26716924]), 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: [1.657409337997251, 1.6563102425634497] Fitting Results: (array([1.6548005 , 0.32610524]), 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: [1.6594465034629593, 1.657409337997251, 1.6563102425634497] Fitting Results: (array([1.65506462, 0.28215654]), array([1.20485118e-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: [1.7614200760310723, 1.7609732705886927] Fitting Results: (array([1.76050449, 0.05859744]), 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: [1.7609732705886927, 1.760808031956003] Fitting Results: (array([1.76058106, 0.04902685]), 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: [1.7614200760310723, 1.7609732705886927, 1.760808031956003] Fitting Results: (array([1.76053817, 0.05616365]), array([3.17723528e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.654800496088448, 0.00026412237159578744] Vacancy Formation Energy: [1.7605810558121988, 4.2890703841225175e-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" 1.654800496088448 "source-unit" "eV" "source-std-uncert-value" 0.00026412237159578744 } "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" 3.79999965429306 "source-unit" "angstrom" } "host-b" { "source-value" 3.79999965429306 "source-unit" "angstrom" } "host-c" { "source-value" 3.79999965429306 "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" [ "Rh" ] } } { "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" 1.7605810558121988 "source-unit" "eV" "source-std-uncert-value" 4.2890703841225175e-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" 3.79999965429306 "source-unit" "angstrom" } "host-b" { "source-value" 3.79999965429306 "source-unit" "angstrom" } "host-c" { "source-value" 3.79999965429306 "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" [ "Rh" ] } "reservoir-cohesive-potential-energy" { "source-value" -22.999999986817826 "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" 3.79999965429306 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.79999965429306 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.79999965429306 "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" [ "Rh" ] } } ]