Problems in BSSE

[Jonathan Campeggio]

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

[Lenard Carroll]

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.

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[Jonathan Campeggio]

Thank you, Lenard, for your answer. I do not understand why it works with ethanol but not for water. In any case, I have tried with  ADDDES_MOS 10 and now I do not receive any warnings.

Jonathan

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[Lenard Carroll]

Well ethanol has more atoms than water does [Ethanol = 2C, 1O, 6H; Water = 1O, 2H], which means it can use more of the additional MOs.

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[Jonathan Campeggio]

Yes, obviously the difference in the number of atoms is relevant but I did not think so relevant. Now, with lower ADDED_MOS the Pd SCF gives warning about the smearing.

Jonathan

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[Lenard Carroll]

What warning about smearing? Besides which, I wouldn't have changed the ADDED_MOS value. It's just a warning, it's not necessarily bad. 

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[Jonathan Campeggio]

It said that it needs more MOs for a proper smearing. Yes, I will maintain ADDED_MOS 50.

Thank you so much

Jonathan

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