[Pw_forum] vc-relax and error in routine davcio

[Paolo Giannozzi]

This looks like another "wave-function initialization problem": see
http://www.qe-forge.org/gf/project/q-e/tracker/?action=TrackerItemEdit&tracker_item_id=114&start=25
and a related one in NEB:
http://www.qe-forge.org/gf/project/q-e/tracker/?action=TrackerItemEdit&tracker_item_id=113&start=0
Unfortunately the ultimate solution is not straightforward, for reasons
explained in the last link

Paolo

On Fri, 2014-11-07 at 09:42 -0600, Juliana Morbec wrote:
> Dear All.
> 
> 
> I was performing a vc-relax calculation with an extra electron
> (tot_charge=-1) and PBE+U. 
> The calculation went well until the final scf calculation, when it
> crashed with
> 
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
> 
>      Error in routine davcio (10):
> 
>      error while reading from file
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
> 
> 
> Does someone have any idea what could be the problem here? I am using
> the version 5.0.2. I have attached here the input file, and the
> initial and final parts of the output file (because the file is
> huge). 
> 
> 
> I don't believe it is a quota problem since I have 7000 GB of space.
> 
> 
> I will really appreciate any help. 
> 
> 
> Best wishes,
> 
> 
> 
> 
> Juliana M. Morbec, Ph.D.
> Postdoctoral Researcher 
> Institute for Molecular Engineering, The University of Chicago
> 
> 
> 
> 
> 
> 
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