[Pw_forum] Final iteration often crashes after structure optimization

[Cohen, Ronald]

> version:  PWSCF v.5.2.0
> The errors I get are below and output and input attached. I have
> greatly increased cell_factor to 3.0 and  ecutrho up to 1000, and this
> reduces the number of failures to about 20%, but still seems it
> shouldn't happen. I understand the cell changes a lot during the
> optimization. That is normal because I am doing crystal structure
> searching. It is automatic, so just rerunning by hand is not an
> option. Thank you for any help!
>
> Sincerely,
>
> Ron
>
>
>
> ----
>   A final scf calculation at the relaxed structure.
>      The G-vectors are recalculated for the final unit cell
>      Results may differ from those at the preceding step.
>
>      Parallelization info
>      --------------------
>      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>      Min        1034     290     87                84318    12469    2057
>      Max        1035     291     88                84320    12498    2060
>      Sum        4137    1161    349               337275    49945    8231
>
>
>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine ggen (337276):
>      too many g-vectors
>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine ggen (337276):
>      too many g-vectors
>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine ggen (12):
>      g-vectors missing !
>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine ggen (337276):
>      too many g-vectors
>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
> ---
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> rcohen at carnegiescience.edu
> office: 202-478-8937
> skype: ronaldcohen
> https://twitter.com/recohen3
> https://www.linkedin.com/profile/view?id=163327727
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