Thank you Ary. *NANDHA KUMAR V.* Research scholar, IISER, PUNE.
On Tue, Jun 6, 2017 at 7:00 PM, Ary Junior <[email protected]> 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 <[email protected] > > 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. >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > http://lattes.cnpq.br/8221674673413336 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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