Dear Karolina, Giuseppe et co,
Indeed the "standard solution" has been to switch off the test and
continue the calculation, yielding the intensities calculated with LDA
(the frequencies are consistent with the ground-state calculation, GGA
that is). Just last week I discussed with one Developer of the
PHonon/Raman codes, who mentioned he had basically implemented also the
third order derivatives, but they are not yet included in the
distribution.
-----------------------------------------------------------------------------
#$ grep -n -B 1 apsi /sw/source/intel/app/qe/qe-6.3/PHonon/PH/phq_setup.f90
123- 'third order derivatives not implemented with GGA', 0)
124:!apsi 'third order derivatives not implemented with GGA', 1)
-----------------------------------------------------------------------------
This tells the code to write out the warning but continue, whereas the
original code stops with the same (error) message.
Greetings from Sunny Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 4 Oct 2018, Giuseppe Mattioli wrote:
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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