[Pw_forum] xspectra examples in 5.1

Sai Kumar Ramadugu sramadugu at gmail.com
Fri Dec 12 20:06:57 CET 2014


Hi,

I have been facing the same problem.

I tried to run the SCF calculation for the C diamond example that the
XSpectra examples folder contains.
The SCF finishes successfully. But when I try to run XSpectra, it complains
the same saying
"Error in routine pw_readfile (1):
     error opening xml data file"

Is there a solution for this problem?

Thanks,
Sai Ramadugu

------
Sai Ramadugu
Post-Doctoral Scholar,
University of Iowa

On Sun, Jul 27, 2014 at 2:35 AM, Goranka Bilalbegovic <
gbilalbegovic at gmail.com> wrote:
>
> Hello,
>
> Examples of  XSpectra in espresso-5.1 stop when xspectra.x is called after
> the scf job. The error message is:
> ---
> from pw_readfile : error #         1
> error opening xml data file
> ---
>
> There is no 'read_file_xspectra.f90' in 5.1. XSpectra examples work in
> 5.0.2.
>
> Best regards,
> Goranka
>
> --
> Goranka Bilalbegovic
> Department of Physics, Faculty of Science,
> University of Zagreb, Croatia
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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