[CP2K:10546] Huge difference in adsorption energies between CP2K and VASP with PBE
Sharma SRK Chaitanya Yamijala
sharma... at gmail.com
Thu Jul 19 01:58:40 UTC 2018
For 4x4 + 1CO system, the absolute energy differs by just 2 meV between the
20 Ang and 15 Ang space calculations. So, I think even the vacuum is not
the problem!
--------------------------------------------------------------------
SRK *Chaitanya* Sharma, Yamijala.
http://www.bmwong-group.com/group-members/
On Wed, Jul 18, 2018 at 5:49 PM, Sharma SRK Chaitanya Yamijala <
sharma... at gmail.com> wrote:
> Hi Gabriele,
>
> I have sent all the files, you have asked for, to your email.
>
> I just want to add that, after your last email, I have checked my other
> calculations with CO2 as an adsorbate and I indeed found that such a huge
> discrepancy (0.4 eV) between plane wave codes and CP2K is observed only for
> CO (a molecule with dipole moment) and not with CO2 molecule (zero dipole
> moment).
>
> For CO2 on a 4x4 cell, results of CP2K (-0.434 and -0.2 eV with and
> without dispersion, respectively) and VASP (-0.383 and -0.152 eV with and
> without dispersion, respectively) are quite close. The difference of 0.05
> eV (when using DZVP basis set in CP2K) is further reduced to 0.02 when
> using TZV2P basis.
>
> So, I believe, the presence of an inherent dipole moment for CO could be
> the main reason for such a huge difference. However, the question of how to
> achieve consistency between the packages for CO adsorption still remains
> the same!
>
> Thanks for your time,
> Sharma.
>
>
>
>
>
> --------------------------------------------------------------------
> SRK *Chaitanya* Sharma, Yamijala.
> http://www.bmwong-group.com/group-members/
>
>
> On Wed, Jul 18, 2018 at 3:06 PM, Sharma SRK Chaitanya Yamijala <
> sharma... at gmail.com> wrote:
>
>> Hi Gabriele,
>>
>> Thanks a lot for trying to help me. Can I send all these files to you off
>> the list?
>>
>> Also, can you send any references of the papers which published the
>> adsorption energies with ZnO(10-10) using CP2K. I really, couldn't find
>> anything for CO on ZnO from the google scholar search!
>>
>> Are you by any chance the first author of this paper? "Solvent-Induced
>> Proton Hopping at a Water–Oxide Interface"
>>
>> Thanks,
>> Sharma.
>>
>>
>>
>>
>>
>> --------------------------------------------------------------------
>> SRK *Chaitanya* Sharma, Yamijala.
>> http://www.bmwong-group.com/group-members/
>>
>>
>> On Wed, Jul 18, 2018 at 2:08 PM, Gabriele <gabri... at gmail.com> wrote:
>>
>>> Hi,
>>>
>>> You can use MT with a vacuum region larger than the slab thickness and a
>>> centered cell. You can also use an orthorhombic cell for this system. It
>>> should not make up for 0.4 eV of difference though.
>>>
>>> Previous adsorption studies on ZnO(10-10) using DZVP-MOLOPT did not show
>>> more than a few meV difference in adsorption energies compared to plane
>>> wave codes.
>>>
>>> Can you please upload the inputs, output and .restart file only for the
>>> calculation at 0.5ML coverage on the 6x3 cell, that for a clean slab and a
>>> CO molecule in vacuum?
>>>
>>> Cheers,
>>> Gabriele
>>>
>>>
>>> On Wednesday, July 18, 2018 at 7:53:04 PM UTC+2, Sharma SRK Chaitanya
>>> Yamijala wrote:
>>>>
>>>> Hi Gabriele,
>>>>
>>>> Thanks for your suggestions. I too have thought about the vacuum space
>>>> and I have already submitted some jobs with higher vacuum (Till now, I have
>>>> used 15 Ang vacuum. Now, I have submitted with 20 Ang vacuum space along
>>>> with TZV2P basis) and I will try to update them when they complete. Can you
>>>> please suggest which Poisson solvers are best for the XY periodicity and
>>>> may I know whether there is any possibility to include such
>>>> dipole-correction schemes with CP2K?
>>>>
>>>> Regarding 2x1 cell, yes, I have indeed started with this cell but I
>>>> couldn't optimize this cell using CP2K (even with 10x10x1 k-mesh) and 1000
>>>> Ry cutoff. It always goes to very high energies right from the first
>>>> geometry cycle (I have started from an already optimized geometry. Also,
>>>> the same geometry, when extended to form 4x4 or 6x3 runs fine with CP2K.
>>>> So, I believe the problem of convergence could be because of the k-point
>>>> related issues for the non-cubic cells in CP2K). So, I switched to a 4x4
>>>> cell, directly (which I could optimize).
>>>>
>>>> Regarding coverages, yes, I have performed many coverage dependent
>>>> studies on a 6x3 cell (with DZVP basis) and I found the energy per
>>>> adsorbate to be almost the same for all of them (-0.83 eV for 9 COs to
>>>> -0.86 eV for 1 CO). A 6x3 cell with 9 COs will be equivalent to a 2x1 cell
>>>> with 1 CO (we confirmed this by calculating the energy per adsorbate values
>>>> for 2x1 (-0.265 eV) and 6x3 (-0.267 eV) cells using VASP. With VASP, I
>>>> could converge both 2x1 cell and 6x3 cells).
>>>>
>>>> Thanks,
>>>> Sharma.
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> --------------------------------------------------------------------
>>>> SRK *Chaitanya* Sharma, Yamijala.
>>>> http://www.bmwong-group.com/group-members/
>>>>
>>>>
>>>> On Wed, Jul 18, 2018 at 2:06 AM, Gabriele <gabr... at gmail.com> wrote:
>>>>
>>>>> Hello,
>>>>>
>>>>> I had a look at the paper you mentioned http://iopscience.io
>>>>> p.org/article/10.1088/0953-8984/15/2/112/pdf. It seems that the
>>>>> number you gave is 0.32 eV. This is for a 2x1 structure, which is 1/2ML
>>>>> coverage as quoted in the table. 1ML coverage is defined by 1 CO molecule
>>>>> adsorbed per surface Zn atom. However, the coverage in your input structure
>>>>> is much smaller, i.e. 1/16ML, as there is only one CO molecule per 16 ZnO
>>>>> surface unit cells. Is the input you posted the same input you used to get
>>>>> the values of the adsorption energies reported above? Did you indeed adsorb
>>>>> 8 CO molecules in a 2x1 periodicity?
>>>>>
>>>>> On a probably less important note, the paper you quoted has also
>>>>> applied a dipole correction. Although CO has a small dipole, this might
>>>>> play a role, so you might want to consider removing the periodicity along z
>>>>> or check the results running also a larger vacuum region.
>>>>>
>>>>> Cheers,
>>>>> Gabriele
>>>>>
>>>>>
>>>>> On Tuesday, July 17, 2018 at 9:46:32 PM UTC+2, Sharma SRK Chaitanya
>>>>> Yamijala wrote:
>>>>>
>>>>>> Dear Prof. Hutter,
>>>>>>
>>>>>> Here are the results with TZVP, TZV2P basis. For Zn, I got the basis
>>>>>> from BASIS_MOLOPT_UCL and for all the other atoms, from BASIS_MOLOPT.
>>>>>>
>>>>>> Clearly, the results with larger basis seem better (though not yet
>>>>>> matching with the literature reported values). Could you please suggest
>>>>>> anything else which I could change to improve these adsorption energies? I
>>>>>> am trying to get the correct binding energies because I would like to use
>>>>>> CP2K to study the desorption dynamics of these adsorbates (using MD runs).
>>>>>> If the binding energies are not reasonable (without BSSE), then the results
>>>>>> with the MD will be less meaningful (Here, I am supposing that there is no
>>>>>> way to include BSSE while running MD).
>>>>>>
>>>>>> Seeking your advice,
>>>>>> Sincerely,
>>>>>> Sharma.
>>>>>>
>>>>>> in 4x4 cell with dispersion
>>>>>> 1CO (DZVP) -589.596
>>>>>> 1CO (TZVP) -589.879
>>>>>> 1CO (TZV2P) -589.951
>>>>>> 1CO2 (DZVP) -1027.520
>>>>>> 1CO2 (TZVP) -1027.697
>>>>>> 1CO2 (TZV2P) -1027.710
>>>>>>
>>>>>>
>>>>>> (opt param: A=3.28, C=5.293) with dispersion
>>>>>> 4x4 + DZVP -266793.347
>>>>>> 4x4 + TZVP -266798.943
>>>>>> 4x4 + TZV2P -266799.744
>>>>>>
>>>>>>
>>>>>> Basis Set effect Total energy (eV) Adsorption energy (eV)
>>>>>> 4x4+1CO (DZVP) -267383.806 -0.863
>>>>>> 4x4+1CO (TZVP) -267389.552 -0.730
>>>>>> 4x4+1CO (TZV2P) -267390.371 -0.676
>>>>>> 4x4+1CO2 (DZVP) -267821.300 -0.434
>>>>>> 4x4+1CO2 (TZVP) -267827.040 -0.399
>>>>>> 4x4+1CO2 (TZV2P) -267827.857 -0.404
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>> --------------------------------------------------------------------
>>>>>> SRK *Chaitanya* Sharma, Yamijala.
>>>>>> http://www.bmwong-group.com/group-members/
>>>>>>
>>>>>>
>>>>>> On Mon, Jul 16, 2018 at 11:07 AM, Sharma SRK Chaitanya Yamijala <
>>>>>> shar... at gmail.com> wrote:
>>>>>>
>>>>>>> Dear Prof. Hutter,
>>>>>>>
>>>>>>> Thank you very much for your help. Following the last
>>>>>>> equations which you wrote for energy, I have E1(uncorrected adsorption
>>>>>>> energy) = -0.863 eV and E2 (counterpoise correction) = +1.0669. So,
>>>>>>> from the way the BSSE corrected adsorption energy is defined, I am getting *+0.204
>>>>>>> eV* which suggests that the *adsorption is thermodynamically not
>>>>>>> feasible*. I am getting negative values with VASP and FHIAIMS.
>>>>>>>
>>>>>>> However, I would like to point that, when I consider the results of
>>>>>>> a BSSE calculation (majorly the one-body contribution results) and
>>>>>>> calculate the counterpoise correction (E2 = ((4)-(5)) +((6)-(7))), then I
>>>>>>> obtain *zero correction* to the adsorption energy (because the
>>>>>>> energy of 4 = 5 and 6 = 7). Even following eq13 of this
>>>>>>> <http://vergil.chemistry.gatech.edu/notes/cp.pdf> document by Prof.
>>>>>>> Sherrill, I am obtaining basically zero correction. Thus, I believe the
>>>>>>> printed value of counterpoise correction in the CP2K output is (1 - 5 - 7)
>>>>>>> and not ((4)-(5)) +((6)-(7))).
>>>>>>>
>>>>>>> My runs with TZVP calculation are not finished yet and I will try to
>>>>>>> update the results when they are finished. If you get time, could
>>>>>>> you please suggest anything else which I may need to change in the
>>>>>>> input or anything you feel suspicious in the input?
>>>>>>>
>>>>>>> Here are the energies for all the terms which you have mentioned in
>>>>>>> the earlier email.
>>>>>>>
>>>>>>> System Geometry from Basis Energy (eV)
>>>>>>>
>>>>>>> 1 A+B A+B A+B -267383.806
>>>>>>> 2 A A A -589.596
>>>>>>> 3 B B B -266793.347
>>>>>>> 4 A A+B A -589.596 (Take
>>>>>>> the A geometry from A+B and do a single point calculation)
>>>>>>> 5 A A+B A+B -589.596
>>>>>>> (From one body contribution result of BSSE calculation)
>>>>>>> 6 B A+B B -266793.143
>>>>>>> (Take the B geometry from A+B and do a single point calculation)
>>>>>>> 7 B A+B A+B -266793.143 (From
>>>>>>> one body contribution result of BSSE calculation)
>>>>>>>
>>>>>>> Thanks,
>>>>>>> Sharma.
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> --------------------------------------------------------------------
>>>>>>> SRK *Chaitanya* Sharma, Yamijala.
>>>>>>> http://www.bmwong-group.com/group-members/
>>>>>>>
>>>>>>>
>>>>>>> On Sat, Jul 14, 2018 at 9:28 AM, <hut... at chem.uzh.ch> wrote:
>>>>>>>
>>>>>>>> Hi
>>>>>>>>
>>>>>>>> assuming you did all calculations correctly, you should have the
>>>>>>>> following 7 energies ready
>>>>>>>>
>>>>>>>> System Geometry from Basis
>>>>>>>>
>>>>>>>> 1 A+B A+B A+B
>>>>>>>> 2 A A A
>>>>>>>> 3 B B B
>>>>>>>> 4 A A+B A
>>>>>>>> 5 A A+B A+B
>>>>>>>> 6 B A+B B
>>>>>>>> 7 B A+B A+B
>>>>>>>>
>>>>>>>> The uncorrected adsorption energy is : E1 = (1) - (2+3)
>>>>>>>>
>>>>>>>> Counterpoise correction energy is : E2 = ((4)-(5))
>>>>>>>> +((6)-(7))
>>>>>>>>
>>>>>>>> BSSE corrected adsorption energy is : Ea = E1 + E2
>>>>>>>>
>>>>>>>>
>>>>>>>> E1 is too negative because of BSSE.
>>>>>>>> Counterpoise correction is positive because larger basis stabilises
>>>>>>>> systems.
>>>>>>>> Typically the counterpoise correction is 0-50% of the non-corrected
>>>>>>>> energy
>>>>>>>> (depending on the system and the basis)
>>>>>>>>
>>>>>>>> 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
>>>>>>>> <https://maps.google.com/?q=Winterthurerstrasse+190+%0D%0ACH-8057+Z%C3%BCrich,+Switzerland&entry=gmail&source=g>
>>>>>>>> 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: 07/14/2018 01:59AM
>>>>>>>> Subject: Re: [CP2K:10528] Huge difference in adsorption energies
>>>>>>>> between CP2K and VASP with PBE
>>>>>>>>
>>>>>>>> I just want to add that, the energy of the CO obtained through the
>>>>>>>> one body contributions (listed in the output of a BSSE calculation) and the
>>>>>>>> energy of the optimized CO (in the same cell size but without the slab) is
>>>>>>>> found to be exactly the same. To me, this suggests the current basis should
>>>>>>>> be accurate enough as one should expect a larger effect of the BSSE on CO
>>>>>>>> rather than on slab (as slab contributes to the large portion of basis
>>>>>>>> functions of the total system). Kindly, let me know if my logic is wrong.
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> ------------------------------------------------------------
>>>>>>>> --------
>>>>>>>> SRK Chaitanya Sharma, Yamijala.
>>>>>>>> http://www.bmwong-group.com/group-members/
>>>>>>>>
>>>>>>>>
>>>>>>>> On Fri, Jul 13, 2018 at 1:16 PM, Sharma SRK Chaitanya Yamijala <
>>>>>>>> shar... at gmail.com> wrote:
>>>>>>>> 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 <
>>>>>>>> shar... 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
>>>>>>>> <https://maps.google.com/?q=Winterthurerstrasse+190+%0D%0A%C2%A0CH-8057+Z%C3%BCrich,+Switzerland&entry=gmail&source=g>
>>>>>>>> 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
>>>>>>>> <https://maps.google.com/?q=Winterthurerstrasse+190++%0D%0A%C2%A0CH-8057+Z%C3%BCrich,+Switzerland&entry=gmail&source=g>
>>>>>>>> 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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>>>>>>>
>>>>>>>
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