[CP2K:10642] Clarification for the BSSE printed energies

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Aug 17 13:45:53 CEST 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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