[QE-users] stress & phonon calculations with vdw_corr

[Paolo Giannozzi]

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>
>
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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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