[QE-users] stress & phonon calculations with vdw_corr

[Giuseppe Mattioli]

Dear Paolo
Thanks!

> 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.

I need to study only closed shell systems. This should make things simpler

> 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.

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...?

Best
Giuseppe

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>
>>
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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>