[Pw_forum] eps calculation error
Pinank Jariwala
pinankjariwala at gmail.com
Thu Apr 27 14:29:23 CEST 2017
Dear qe users,
I want to use epsilon.x to calculate optical property, but it shows error
like below.
My system has 40 atoms.
*Input file*
&inputpp
outdir='./out/'
prefix='SiH'
calculation='eps'
/
&energy_grid
smeartype='gauss'
intersmear=0.136d0
intrasmear=0.0d0
wmax=20.0d0
wmin=0.0d0
nw=200
shift=0.0d0
nosym = .TRUE.
noinv = .TRUE.
/
*output file*
Program epsilon v.5.2.0 starts on 22Apr2017 at 14:31:18
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 16 processors
R & G space division: proc/nbgrp/npool/nimage = 16
Reading input file...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine epsilon (19):
reading namelist ENERGY_GRID
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--
Thanks & Regard
Jariwala P. H.
Research Scholar,
Department of Physics ,
V. N. S. G. University
e-mail : pinankjariwala at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170427/7ea46b1b/attachment.html>
More information about the users
mailing list