[Pw_forum] SCAN + rVV10

Paolo Giannozzi p.giannozzi at gmail.com
Fri Nov 24 11:27:03 CET 2017


I have a copy of the modified version, by Xiaofei Wang, of an old "atomic"
code, that should generate PPs with meta-GGA. No warranty whatsover.

Please note that the 6.2 implementation of SCAN is buggy. Ensure that you
use the latest development version of QE and libxc > 3.0.0

Paolo

On Fri, Nov 24, 2017 at 12:46 AM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Subrata
> AFAIK It is not possible to generate meta-GGA pseudo potentials with
> atomic yet.
> Best
> Giuseppe
>
> Subrata Jana <subrata.jana at niser.ac.in> ha scritto:
>
> > Dear users,
> > I want to do some rVV10 dispersion corrected calculation using SCAN
> > meta-GGA for my MoS2 bilayer. It is possible to generate pseudo potential
> > for Mo and S for SCAN meta-GGA using atomic code that is inside the QE ?
> If
> > yes then what is the procedure ?
> >
> > Regards,
> > Subrata
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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