[QE-users] error opening xml data file

[Akanksha Ashok Sangolkar]

Mam, as you said you have done scf and then tried to do bands calculations
but you were to run nscf before bands in pwscf and then post
processing bands in bands.x. I guess this will solve the problem

On Mon, Feb 24, 2020 at 8:07 AM Eesha Sanjay Andharia <esandhar at uark.edu>
wrote:

> Hi,
> I performed silicon scf caculation and now am trying to run a 'bands'
> calculation. I have copied the silicon.save file from scf directory into
> wfn directory. However, I get the following error:
>   Atomic positions and unit cell read from directory:
>      ./silicon.save/
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine pw_readfile (1):
>      error opening xml data file
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> cp: omitting directory `silicon.save'
>         Loading Intel 19.0.5: Warning - module intel already loaded
>
> Abort(1) on node 0 (rank 0 in comm 0): application called
> MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from pw_readfile : error #         1
>      error opening xml data file
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> .
>
> Please help.
>
> Thank you.
>
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