[CP2K:10644] Clarification for the BSSE printed energies

Sharma SRK Chaitanya Yamijala sharma... at gmail.com
Thu Aug 16 22:10:37 UTC 2018
Previous message (by thread): [CP2K:10636] Clarification for the BSSE printed energies
Next message (by thread): [CP2K:10642] Clarification for the BSSE printed energies
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
Thanks, Matt. I too think so. But, it could be only in the 7.0 version (My
HPC center could only install this development version). I need to check
with other versions and confirm. I will try that and update here (if I
succeed in installing any other older versions).

Thanks,
Sharma.

On Thu, Aug 16, 2018, 15:04 Matt W <mattwa... at gmail.com> wrote:

> Hi Sharma,
>
> looks like a bug. In the two calcs with the smaller system but the full
> basis
>
> -  BSSE CALCULATION         FRAGMENT CONF: 11        FRAGMENT SUBCONF:
> 10     -
> -  BSSE CALCULATION         FRAGMENT CONF: 11        FRAGMENT SUBCONF:
> 01     -
>
> the real atoms are still being used so the energies are the same.
>
> Matt
>
> On Thursday, August 16, 2018 at 8:17:01 PM UTC+1, Sharma SRK Chaitanya
> Yamijala wrote:
>>
>> 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/
>>>
>>>
>>>   --
>>>  You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>>  To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp2k+... at googlegroups.com.
>>>  To post to this group, send email to cp... at googlegroups.com.
>>>  Visit this group at https://groups.google.com/group/cp2k.
>>>  For more options, visit https://groups.google.com/d/optout.
>>>
>>>
>>> --
>>> You received this message because you are subscribed to a topic in the
>>> Google Groups "cp2k" group.
>>> To unsubscribe from this topic, visit
>>> https://groups.google.com/d/topic/cp2k/wgTW3Ak7Nso/unsubscribe.
>>> To unsubscribe from this group and all its topics, send an email to
>>> cp2k+... at googlegroups.com.
>>> To post to this group, send email to cp... at googlegroups.com.
>>> Visit this group at https://groups.google.com/group/cp2k.
>>> For more options, visit https://groups.google.com/d/optout.
>>>
>>
>> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/wgTW3Ak7Nso/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180816/f7a5a0ef/attachment.htm>
Previous message (by thread): [CP2K:10636] Clarification for the BSSE printed energies
Next message (by thread): [CP2K:10642] Clarification for the BSSE printed energies
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the CP2K-user mailing list