[CP2K-user] [CP2K:15040] Problems in BSSE

Lenard Carroll lenardc... at gmail.com
Tue Mar 30 08:16:46 UTC 2021

This comes from the flag "ADDED_MOS 50" from your input file. "ADDED_MOS"
is the number of additional molecular orbitals added for each spin. You
specified to use more additional molecular orbitals than what is available
for your system. You could either play around with the number and decrease
it until it fixes the warning, or just ignore it since if I'm not mistaken,
CP2K just uses the maximum number possible. I played around with it in the
past and changing it/ignoring it didn't affect my results, that being said,
your situation could be different.

On Tue, Mar 30, 2021 at 10:11 AM Jonathan Campeggio <
jonathan... at gmail.com> wrote:

> Dear cp2k developers/users,
>  I am doing BSSE calculations for small species adsorbed on palladium
> surfaces (111). I have not problems in the case of ethanol, but when I
> replace it with water it gives a strange warning in the water scf :
> *** WARNING in qs_environment.F:1142 :: More added MOs requested than ***
>  *** available. The full set of unoccupied MOs will be used.           ***
> I am quite sure about the PBC conditions and also the basis are the same
> of the ethanol case. I do not know how to solve the problem.
> Best regards,
> Jonathan
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