[CP2K:10650] Clarification for the BSSE printed energies
Sharma SRK Chaitanya Yamijala
sharma... at gmail.com
Mon Aug 20 01:22:48 UTC 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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