[CP2K:10636] Clarification for the BSSE printed energies

Sharma SRK Chaitanya Yamijala sharma... at gmail.com
Thu Aug 16 21:16:15 CEST 2018


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> 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
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: "Sharma SRK Chaitanya Yamijala"
> Sent by: cp... at googlegroups.com
> 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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