[Pw_forum] CO/Cu(100) phonon calculation problem.

[Paolo Giannozzi]

On Tuesday 23 August 2005 21:25, Eyvaz Isaev wrote:

> Sorry for interfiering. Presumably Paolo has some
> strong arguments against my suggetion, but in my
> experience phonon calculations were never succesfull
> from restart.

if one restarts from a run that was stopped because of cpu 
time limit or machine crash or whatever unexpected reason, 
the probability that something goes wrong (i.e. that files are 
corrupted) is very high. If however the run is cleanly stopped, 
i.e. by the code itself and not by external factors, one should 
be able to restart without any problem. It is however prudent 
to save a copy of the temporary files before restarting a new 
job.

It is hard to say what happened in this specific case, since it 
is not clear whether the problem occurs due to restarting or
independently of it. In the former case, it should be possible 
to find cases in which the restart reproducibly fails.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy