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 <[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]>
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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: <[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
