Teodoro Laino teodor... at gmail.com
Thu May 8 08:22:16 UTC 2008

Moreover, this statement:

On 8 May 2008, at 10:18, Bart De Sterck wrote:

> In the code, it says that you cannot use GGA functionals with the
> STRESS_TENSOR calculation, so I used the PADE functional. When running
> a NVT simulation, no problems arise even when the calculation of the

is not correct. STRESS_TENSOR for LSD/GGA is not implemented.
GGA normally works with DFT.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20080508/859124d1/attachment.htm>

More information about the CP2K-user mailing list