[Pw_forum] forces & energy conservation in cp

[Paolo Giannozzi]

On Tuesday 09 May 2006 19:21, Antonio Tilocca wrote:

> I was running some tests with the current (May, 7) cvs version of the cp
> code, using the same input file, pseudos, etc as in a previous MD run with
> the old (pre-qEspresso) cpv code [...]
> I have noticed some serious problems with total energy (constant
> of motion econt) conservation in a subsequent NVE MD trajectory, which
> were not present in the same run with the old code, and are not affected by
> the choice of time step, fictitious mass, etc.

please provide a test job
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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