On Wed, Jun 12, 2019 at 12:38 PM Giuseppe Mattioli < [email protected]> 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 <[email protected]> ha scritto: > > > On Mon, Jun 10, 2019 at 3:30 PM Giuseppe Mattioli < > > [email protected]> 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: <[email protected]> > >> > >> _______________________________________________ > >> Quantum ESPRESSO is supported by MaX ( > www.max-centre.eu/quantum-espresso) > >> users mailing list [email protected] > >> 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 > > > > 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: <[email protected]> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > 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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