[Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals

[Vikan Manmathan]

Thank you Ary.

*NANDHA KUMAR V.*
Research scholar,
IISER, PUNE.

On Tue, Jun 6, 2017 at 7:00 PM, Ary Junior <aryjunior at gmail.com> wrote:

> Hi,
>
> The file Modules/funct.f90 is well commented and the user is invited to
> read it in the documentation. For example, if you chose input_dft =
> 'vdw-df', the internal indices will be forced to be
>
>     iexch = 1 ! Exchange
>     icorr = 4 ! Correlation
>     igcx = 4 ! Gradient Correction on Exchange
>     igcc = 0 ! Gradient Correction on Correlation
>     inlc = 1 ! Van der Waals functionals (nonlocal term only)
>     imeta=0 ! Meta-GGA functionals
>
> When generating your PP with the ld1.x code, this same module is used and
> if you set dft = 'PBE' you have
>
>     iexch = 1 ! Exchange
>     icorr = 4 ! Correlation
>     igcx = 3 ! Gradient Correction on Exchange
>     igcc = 4 ! Gradient Correction on Correlation
>     inlc = 0 ! Van der Waals functionals (nonlocal term only)
>     imeta = 0 ! Meta-GGA functionals
>
> And if you set dft = 'revBPE' you have
>
>     iexch = 1 ! Exchange
>     icorr = 4 ! Correlation
>     igcx = 4 ! Gradient Correction on Exchange
>     igcc = 4 ! Gradient Correction on Correlation
>     inlc = 0 ! Van der Waals functionals (nonlocal term only)
>     imeta = 0 ! Meta-GGA functionals
>
> So, notice that if you use a PP generated with dft = 'PBE' and set
> input_dft = 'vdw-df' in your pw.x input file, the gradient correction on
> exchange used in your solid-state calculation and the one used to generate
> the PP are not the same. So, I think you must generate you PP with dft =
> 'revBPE'. The gradient correction on correlation will be the same of PBE,
> but in the solid-state calculation it will be replaced by the non-local
> correlation contribution as implemented in the file Modules/xc_vdW_DF.f90.
> Try to follow the same logic for other values of input_dft. With respect to
> the PPs, you can start from the pslibrary
>
> http://www.quantum-espresso.org/pseudopotentials/pslibrary/
>
> Ary Ferreira
>
> FAPESP postdoctoral fellow
> UFSCar - Brazil
>
>
> On Mon, Jun 5, 2017 at 2:13 PM, Vikan Manmathan <vikanmanmathan1 at gmail.com
> > wrote:
>
>> Dear Developers and Experts,
>>
>> I am interested in studying the adsorption of aromatic molecules on the
>> metal surfaces. From the literature, it is shown that the van der Waal's
>> interactions play a significant role in such systems and the optimized
>> versions of the vDW-DF functional best describe the structural and
>> electronic features. More details can be found on these reports, (J. Chem.
>> Phys. 140, 084704 (2014), J. Phys. Chem. C 2015, 119, 1886−1897 and J.
>> Phys. Chem. Lett. 2016, 7, 2228−2233).
>>
>> My question is regarding the pseudopotentials.
>> Is it a proper way to do the calculations by taking the PBE
>> pseudopotential (available at the quantum Espresso website) and include the
>> van der Waal's interaction using input_dft flag?
>>
>> Any help is highly appreciated.
>>
>> Thanks in advance.
>>
>>
>> Regards,
>>
>>
>>
>> *NANDHA KUMAR V.*
>> Research scholar,
>> IISER, PUNE.
>>
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>
>
>
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