Dear Karolina
AFAIK gradient corrections have been never "officially" implemented in
ph.x RAMAN calculations and you are stuck at LDA level. I saw Ari
Seitsonen's slides you mention (I suppose), and in the last slide
there is actually this caveat
Limitations: Beyond LDA only with shortcuts
If you want to know such shortcuts you should ask Ari, or the Authhors
of the graphene nanoribbon paper (if you find it, because it is not
cited in the slides).
HTH
Giuseppe
Karolina Milowska <karolina.milow...@gmail.com> ha scritto:
Dear All,
Recently, I have came across files and slides from MASTANI Summer School
from 2014, in particular - the calculation of Raman spectrum of graphene
nanoribbon. I would like to reproduce this example. Unfortunately, version
6.3 doesn't allow me to do that.
This is he error message:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine phq_setup (1):
third order derivatives not implemented with GGA
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
May I ask you where can I find the version of qe which has this
implementation?
Kind regards,
Karolina
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.matti...@ism.cnr.it>
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