[CP2K-user] [CP2K:15042] Problems in BSSE

[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

Il giorno mar 30 mar 2021 alle ore 10:25 Lenard Carroll <
lenardc... at gmail.com> ha scritto:

> 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.
>
> On Tue, Mar 30, 2021 at 10:22 AM Jonathan Campeggio <
> jonathan... at gmail.com> wrote:
>
>> 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
>>
>> Il giorno mar 30 mar 2021 alle ore 10:17 Lenard Carroll <
>> lenardc... at gmail.com> ha scritto:
>>
>>> 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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