[Pw_forum] Hybrids in PWscf

Paolo Giannozzi giannozz at democritos.it
Fri Dec 12 15:03:08 CET 2008

Federico Iori wrote:

>         calculation='scf'

wasn't it a "relax" calculation?

> NB: I omitted the coordinates since are 80 atoms just for sake of 
> shorteness..anyway if needed i can provide the coordinates in a second mail!

what is needed here is first of all the following:
1) whether this error is reproducible (on the same machine
    or also on different machines), and if so,
2) under which exact conditions this happens (even better:
    under which slightly changed conditions this doesn't happen
    any longer), and
3) whether this problem is present in all Q-E versions or only
    some of them and which ones.
There is no way one can guess where the problem can be without
pieces 1) and 2) of information (or maybe also with them).
Reproducing an 80-atom calculation requires computer and human
resources that may or may not be available (typically they aren't)

Paolo Giannozzi, Democritos and University of Udine, Italy

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