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

[Sharma SRK Chaitanya Yamijala]

And I believe the increase in the adsorption energy could be because of the
non-ground-state geometry of the "slab" during the BSSE calculation. The
slab's absolute energy when considered in the monomer basis (for the ground
state geometry) is -9804.47553 au and it is -9804.468056 au for the
geometry in the dimer configuration (i.e. for the slab geometry in the
"slab + CO" optimized geometry).





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


On Fri, Jul 13, 2018 at 12:29 PM, Sharma SRK Chaitanya Yamijala <
sharma... at gmail.com> wrote:

> 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/
>>
>>
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>> [attachment "1CO_on_opt_4x4_slab.xyz" removed by Jürg Hutter/at/UZH]
>> [attachment "zno_bulk.inp" removed by Jürg Hutter/at/UZH]
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