[CP2K:10650] Clarification for the BSSE printed energies

Sharma SRK Chaitanya Yamijala sharma... at gmail.com
Mon Aug 20 03:22:48 CEST 2018


Dear Prof. Hutter,

Thanks for pointing out my mistake. After adding the ghost atom basis for
each of the atoms, I did get a reasonable energy for CO (-21.6776512592),
within the full system basis.

Energies of different configurations and the final results are as below:
10 10 = -9804.46805450273132
01 01 = -21.66724715167146
11 10 = -9804.46832637211446
11 01 = -21.67765125915564
11 11 = -9826.17451087153859

-------------------------------------------------------------------------------
 -
-
 -                                 BSSE
RESULTS                                -
 -
-
 -                 CP-corrected Total energy:
-9826.163835                  -
 -
-
 -                       1-body contribution:
-9804.468055                  -
 -                       1-body contribution:
-21.667247                  -
 -
-
 -                       2-body contribution:
-0.028533                  -
 -                 BSSE-free interaction energy:
-0.028533               -
 -------------------------------------------------------------------------------


Thus, except the numbering which is still printing as (11,10) and (11,01)
instead of (10,11) and (01,11), I think everything seems okay with the
present calculation.

Thanks again for the support,
Sharma.





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


On Fri, Aug 17, 2018 at 4:45 AM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> where are your input sections for the ghost atoms?
>
>     &KIND X_ghost
>        BASIS_SET  DZVP-MOLOPT-SR-GTH
>        GHOST
>     &END KIND
>
> 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: 08/16/2018 09:17PM
> Subject: Re: [CP2K:10642] Clarification for the BSSE printed energies
>
> 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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> [attachment "bsse.tar" removed by Jürg Hutter/at/UZH]
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