Dear all,
I am currently working on the optical property of PEDOT(a molecular
crystal). I have the results of epsilon.x (epsr.dat and epsi.dat). Please,
which of the component(-x, -y and -z) would be used, and how do I
calculate the reflectivity, extintion coefficient and refractive index
from
Dear all,
Can any one give the description/meaning of elph.gamma.1, elph.gamma.2-10
and also post processing after the completion of EL-PH calculations using
5.3.0 version???
With best regards
S. Appalakondaiah
Research Scholar
SAINT, SKKU
South Korea
Dear Paolo,
First one, I modified the writedyn.f90 as follow,
!
! Copyright (C) 2003-2008 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or
Hi all,
When I performed phonon calculation in QE 5.3.0 on BGQ,
I got set_irr_sym_new
%
Error in routine set_irr_sym_new (211):
wrong representation
%
This error doesn't appear all the time but on some specific q points in a
