[CP2K:10636] Clarification for the BSSE printed energies
Matt W
mattwa... at gmail.com
Thu Aug 16 22:04:43 UTC 2018
Hi Sharma,
looks like a bug. In the two calcs with the smaller system but the full
basis
- BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF:
10 -
- BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF:
01 -
the real atoms are still being used so the energies are the same.
Matt
On Thursday, August 16, 2018 at 8:17:01 PM UTC+1, Sharma SRK Chaitanya
Yamijala wrote:
>
> Thanks, Prof. Hutter. I too am expecting a similar kind of output which
> you have mentioned. However, for some strange reason, I am getting this
> weird output. I am not sure what is wrong with my input. I am attaching my
> input, output and restart files for reproducing the error.
>
> I will also try the calculations which Dr. Watkins has suggested and I
> will post here.
>
> Thanks,
> Sharma.
>
>
>
>
>
> --------------------------------------------------------------------
> SRK *Chaitanya* Sharma, Yamijala.
> http://www.bmwong-group.com/group-members/
>
>
> On Thu, Aug 16, 2018 at 4:50 AM, <hut... at chem.uzh.ch <javascript:>> wrote:
>
>> Hi
>>
>> there is something wrong in your example. This is how it should be
>> for two fragments.
>>
>> CP2K does 5 calculations at the given geometry:
>> Calculation Fragment Basis
>> 1 1 0 1 0
>> 2 0 1 0 1
>> 3 1 0 1 1
>> 4 0 1 1 1
>> 5 1 1 1 1
>>
>> The printed 1-body energies are the ones of calculations 1 and 2
>> 2-body contribution (and BSSE correction) is (1+2)-(3+4)
>> and total energy CP corrected is 5+BSSE correction.
>>
>> regards
>>
>> Juerg
>> --------------------------------------------------------------
>> Juerg Hutter Phone : ++41 44 635 4491
>> Institut für Chemie C FAX : ++41 44 635 6838
>> Universität Zürich E-mail: hut... at chem.uzh.ch
>> <javascript:>
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com <javascript:> wrote: -----
>> To: cp... at googlegroups.com <javascript:>
>> From: "Sharma SRK Chaitanya Yamijala"
>> Sent by: cp... at googlegroups.com <javascript:>
>> Date: 08/09/2018 01:17AM
>> Subject: [CP2K:10615] Clarification for the BSSE printed energies
>>
>> 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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