[QE-users] stress & phonon calculations with vdw_corr

[Paolo Giannozzi]

On Wed, Jun 12, 2019 at 12:38 PM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

Thus it should be possible that a given closed shell organic crystal
> can be optimized (pw.x with 'vc-relax') by using rVV10 or c09-vdwdf
> (nonlocal vdw functionals), and then IR spectra calculated (like in
> example 15) using either PAW-US or NC functionals...?
>

yes, it should be possible

Paolo


> Paolo Giannozzi <p.giannozzi at gmail.com> ha scritto:
>
> > On Mon, Jun 10, 2019 at 3:30 PM Giuseppe Mattioli <
> > giuseppe.mattioli at ism.cnr.it> wrote:
> >
> > I'm going to calculate IR spectra of some small organic crystals, and
> >> I need to ask three questions on setups:
> >>
> >> 1) Is there any limitation on vdw_corr schemes in vc-relax calculations?
> >>
> >
> > The stress for noncolinear magnetism + nonlocal functionals, XDM,
> > Tkatchenko-Scheffler is not implemented. I don't think LSDA + XDM or
> > Tkatchenko-Scheffler is implemented. For LSDA + nonlocal functionals
> there
> > is a preprocessing option (-D__SPIN_BALANCED) that may or may not work.
> All
> > the rest should work. Beware: no guarantee that unimplemented cases are
> > flagged as such. Please report if something fails silently.
> >
> > 2) Is there any limitation on vdw_corr schemes used in pw.x in the  case
> of
> >> a subsequent use with ph.x?
> >
> >
> >
> >> 3) is the use of EXX functionals also implemented in ph.x?
> >>
> >
> > See the header of phonon.f90 (if you find it confusing: so do I). Only
> > nonlocal functionals and DFT-D2 are implemented in the phonon code.
> >
> > Thanks in advance
> >> Giuseppe
> >>
> >> 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>
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (
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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
>
>
>
> 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>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>


-- 
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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