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
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