[CP2K-user] [CP2K:15044] Problems in BSSE

[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

Il giorno mar 30 mar 2021 alle ore 11:42 Lenard Carroll <
lenardc... at gmail.com> ha scritto:

> 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.
>
> On Tue, Mar 30, 2021 at 11:20 AM Jonathan Campeggio <
> jonathan... at gmail.com> wrote:
>
>> 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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