[CP2K:10520] Huge difference in adsorption energies between CP2K and VASP with PBE

[Sharma SRK Chaitanya Yamijala]

Dear Prof. Hutter,

I have performed the BSSE corrections and the results are given below.
Clearly, the BSSE corrected interaction energy is huge (~ 1 eV). If I
consider this CP-corrected energy as the adsorption energy (I have
calculated adsorption energy as Eads = EAB - EA -EB), then it will be too
off from the VASP (-0.466 eV) or FHIAIMs (-0.595 eV) results. As mentioned,
without BSSE the calculated adsorption energy is -0.863 eV. All the
energies given are with Grimme's-D3 dispersion. Kindly, let me know if you
have any comments about this.

To check the accuracy of my basis set, I have started a run with TZVP basis
(instead of DZVP) for adsorption energy calculation and I will update here.

On a different note, the number of basis functions used for the calculation
in FHIAIMS (6172) and CP2K (5660) is roughly the same.

 -------------------------------------------------------------------------------
 -
-
 -                                 BSSE
RESULTS                                -
 -
-
 -                 CP-corrected Total energy:
0.039208                  -
 -
-
 -                       1-body contribution:
-9804.468056                  -
 -                       1-body contribution:
-21.667247                  -
 -
-
 -                       2-body contribution:
9826.174511                  -
 -                 BSSE-free interaction energy:
9826.174511               -
 -------------------------------------------------------------------------------

Thanks,
Sharma.





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


On Fri, Jul 13, 2018 at 12:31 AM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> you are using a DZVP basis, this is rather small. Check the number
> of basis functions. Do the same for the FHIaims calculation
> and compare.
> The cutoff of VASP cannot be compared to a local basis set.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> 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: "cp2k" <cp... at googlegroups.com>
> From: "Sharma SRK Chaitanya Yamijala"
> Sent by: cp... at googlegroups.com
> Date: 07/12/2018 07:55PM
> Subject: Re: [CP2K:10514] Huge difference in adsorption energies between
> CP2K and VASP with PBE
>
> Dear Prof. Hutter,
>
> Thanks. I will try the BSSE correction with CP2K. Regarding k-point
> sampling, in both the softwares, I have used Gamma point only. Could you
> please elobarate your point on "size of basis sets" here? I don't know how
> should I compare VASP basis (plane waves) with CP2K (both PW and
> Gaussians)? I have converged the CUTOFFs in both the cases such that the
> energy differences are < 1 meV.
>
> Also, yesterday, I have performed similar calculations with FHIAims and I
> have obtained the adsorption energy (withOUT dispersion and BSSE
> corrections) as 0.412 eV which is again closer to the VASP result and to
> the result in the reference.
>
> Seeking your advice.
>
> Thanks,
> Sincerely,
> Sharma.
>
> On Thursday, July 12, 2018 at 12:11:59 AM UTC-7, jgh wrote:Hi
>
> my first guess: you didn't calculate the BSSE correction.
>
> other possible contributions: size of basis sets
>                               k-point sampling
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> 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: 07/12/2018 01:48AM
> Subject: [CP2K:10507] Huge difference in adsorption energies between CP2K
> and VASP with PBE
>
> Dear CP2K members,
>
> I am calculating the adsorption energies of CO on ZnO (4x4-slab with 4
> layers of ZnO(10-10) surface). The adsorption energy obtained from VASP is
> ~ 0.3 eV (without dispersion) and it is ~ 0.45 eV (with
> dispSECTION_PARAMETERS TRUEersion). However, when calculating the same
> system with CP2K (geometry is re-optimized), I am obtaining the energies
> 0.688 eV and 0.863 eV for without and with dispersion correction,
> respectively.
>
> The literature value is close to the VASP result. Here is the reference
> (kindly, see Table 2, C-down, 2x1 cell, Full).
>
> B Meyer and D Marx 2003 J. Phys.: Condens. Matter 15 L89
> http://iopscience.iop.org/article/10.1088/0953-8984/15/2/112/pdf
>
> Could anyone give an advice on why there is such a discrepancy in the
> adsorption energies irrespective of using the same functional?
>
> I am attaching the geometry and the input file for your reference.
>
> Thanks,
> Sharma.
>
> --------------------------------------------------------------------
> 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.
>
>
> [attachment "1CO_on_opt_4x4_slab.xyz" removed by Jürg Hutter/at/UZH]
> [attachment "zno_bulk.inp" removed by Jürg Hutter/at/UZH]
>
>   --
>  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+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.
>
>
> --
> 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/tjXJMpIfVx8/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/20180713/75a7ea83/attachment.htm>