[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
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