[Pw_forum] How to restart md calculation using pw.x

Paolo Giannozzi giannozz at democritos.it
Thu May 19 10:11:38 CEST 2011

On May 19, 2011, at 8:11 , willy kohn wrote:

> I'm just wondering why it has not been implemented yet.

for the usual reason: nobody among those who need it has
- time
- knowledge
- good will
- any combination of the above
to implement it. Actually I am not even sure that it is not implemented.
I just remember that there was something strange happening at each
restart. It would be useful to have a detailed report of what exactly is
the problem and under which circumstances and on which version of
the code.

> Are there any serious conflicts with the other functions of the
> present implementation?

not that I know.

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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