[Pw_forum] Restart problem in espresso4.0cvs3

[Paolo Giannozzi]

On Apr 30, 2008, at 16:11 , Paolo Giannozzi wrote:

> On Apr 30, 2008, at 12:04 , Zheng Bing wrote:
>
>> I met some problems when I tried to restart the calculation.
>
> You are restarting from a 'scf' calculation. I am afraid that
> this case is not implemented right now. In general, restarting
> from the first scf step of any calculation (MD, structural
> optimisation, NEB) is not going to work, I am afraid

...and in fact it didn't, but only in same cases. Anyway: it wasn't
that difficult to fix it. The quick fix is to change
   IF ( ierr == 1 ) THEN
into
   IF ( ierr > 0 ) THEN
in PW/read_conf_from_file.f90 . Thank you for the
second report of a true bug in a few days!

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222