[CP2K:10627] Re: Clarification for the BSSE printed energies

Sharma SRK Chaitanya Yamijala sharma... at gmail.com
Wed Aug 15 19:13:30 CEST 2018


Thanks, Matt. I will try that.





--------------------------------------------------------------------
SRK *Chaitanya* Sharma, Yamijala.
http://www.bmwong-group.com/group-members/


On Wed, Aug 15, 2018 at 10:01 AM, Matt W <mattwa... at gmail.com> wrote:

> I'd suggest doing it by hand at least once to get confident what the
> numbers are.
>
> Add GHOST to the KIND section of the atoms you want to have just the basis
> of, or set BASIS_SET NONE to atoms of KIND you want to remove entirely.
>
> Matt
>
> On Wednesday, August 15, 2018 at 1:08:38 AM UTC+1, Sharma SRK Chaitanya
> Yamijala wrote:
>>
>> Hi again,
>>
>> Sorry to trouble you. But, if it is possible, could anyone please comment
>> on this?
>>
>> Thanks,
>> Sharma.
>>
>> On Wednesday, August 8, 2018 at 4:17:41 PM UTC-7, Sharma SRK Chaitanya
>> Yamijala wrote:
>>>
>>> Dear Developers,
>>>
>>> Could you please clarify the energies printed during a BSSE calculation?
>>> What do the energies of the configurations (11,10) and (11,1) correspond to?
>>>
>>> (a) I understood that for the system I am studying, (10,10), (01,01) and
>>> (11,11) configurations correspond to ZnO slab, CO and slab+CO, respectively.
>>> (b) Based on the ghost atoms printed in the output, I am assuming that
>>> (11,10) and (11,01) should correspond to Slab in entire basis and CO in
>>> entire basis, respectively.
>>>
>>> However, the energies don't convey this (I can't imagine that CO will
>>> have that much energy under complete basis set limit also). So, I believe
>>> there is something wrong in my understanding and I request you to kindly
>>> clarify?
>>>
>>> Finally, may I know how do I get the energies of CO and Slab in entire
>>> system basis using CP2K.
>>>
>>> Thanks for your support,
>>> Sincerely,
>>> Sharma.
>>>
>>>  -  BSSE CALCULATION         FRAGMENT CONF: 10        FRAGMENT SUBCONF:
>>> 10     -
>>>   Total energy:
>>> -9804.46805450031206
>>>
>>>
>>>  -  BSSE CALCULATION         FRAGMENT CONF: 01        FRAGMENT SUBCONF:
>>> 01     -
>>>   Total energy:
>>> -21.66724715167153
>>>
>>>
>>>  -  BSSE CALCULATION         FRAGMENT CONF: 11        FRAGMENT SUBCONF:
>>> 10     -
>>>   Total energy:
>>> -9826.17451086921392
>>>
>>>
>>>  -  BSSE CALCULATION         FRAGMENT CONF: 11        FRAGMENT SUBCONF:
>>> 01     -
>>>   Total energy:
>>> -9826.17451093090494
>>>
>>>
>>>  -  BSSE CALCULATION         FRAGMENT CONF: 11        FRAGMENT SUBCONF:
>>> 11     -
>>>   Total energy:
>>> -9826.17451091027942
>>>
>>>
>>>  -----------------------------------------------------------
>>> --------------------
>>>  -
>>> -
>>>  -                                 BSSE RESULTS
>>> -
>>>  -
>>> -
>>>  -                 CP-corrected Total energy:
>>> 0.039209                  -
>>>  -
>>> -
>>>  -                       1-body contribution:
>>> -9804.468055                  -
>>>  -                       1-body contribution:
>>> -21.667247                  -
>>>  -
>>> -
>>>  -                       2-body contribution:
>>> 9826.174511                  -
>>>  -                 BSSE-free interaction energy:
>>> 9826.174511               -
>>>  -----------------------------------------------------------
>>> --------------------
>>>
>>> Here is my input related to BSSE.
>>>
>>>   &BSSE
>>>     &FRAGMENT
>>>        LIST 1..256
>>>      &END FRAGMENT
>>>
>>>      &FRAGMENT
>>>        LIST 257..258
>>>      &END FRAGMENT
>>>
>>>      &FRAGMENT_ENERGIES
>>>      &END FRAGMENT_ENERGIES
>>>   &END BSSE
>>>
>>>
>>>
>>>
>>>
>>> --------------------------------------------------------------------
>>> SRK *Chaitanya* Sharma, Yamijala.
>>> http://www.bmwong-group.com/group-members/
>>>
>>> --
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