Hello All,
I was trying to perform epsilon.x calculations in case of anatase TiO2 (QE
6.1). The SCF calculations went well (I did not use automatic k-points as
suggested in the manual). But when I performed epsilon.x i go the following
error,
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pw_readfile (1):
error opening xml data file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^$
Here is my input data for epsilon.x,
&inputpp
outdir='/work/mhegde/tmp_hy/'
prefix='tioan'
calculation='eps'
/
&energy_grid
smeartype='gauss'
intersmear=0.136d0
intrasmear=0.0d0
wmax=30.0d0
wmin=0.0d0
nw=600
shift=0.0d0
/
Thanks and Regards,
Manu
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