[CP2K:10642] Clarification for the BSSE printed energies
hut... at chem.uzh.ch
hut... at chem.uzh.ch
Fri Aug 17 11:45:53 UTC 2018
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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