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Recent B3LYP calculations with CASTEP have errors
02.08.2010
Three latest versions of CASTEP produce slightly faulty energies with the B3LYP functional. Other functionals (and DMol3) work fine.
If you are not using the B3LYP functional within CASTEP in Materials Studio, you may disregard this notice.
An error has been discovered in the implementation of the B3LYP hybrid Hartree-Fock/DFT exchange-correlation functional in CASTEP. The error was caused by an incorrect calling sequence of the routines which compute the Becke 88 and LYP correlation contributions. This results in calculation of incorrect exchange energy and potential values.
Although in investigative tests we found reaction barriers and band gaps to be affected less than 0.1 eV by this error, individual results could vary. Any B3LYP calculation to date should be regarded as incorrect and we recommend that users repeat such B3LYP calculations to ensure accurate results.
This affects:
- Materials Studio versions 4.3, 4.4, and 5.0
- B3LYP only - all other functionals are correct
A fix will be included in the upcoming release of Materials Studio version 5.5.
If you have any questions or concerns, please contact Accelrys Customer Support support(at)accelrys.com
