[Pw_forum] nstep not honored in vc-md

Paolo Giannozzi giannozz at democritos.it
Wed Dec 8 14:07:47 CET 2010

On Dec 7, 2010, at 18:13 , Steve Schmerler wrote:

> I'm trying some basic variable cell MD (pw.x, vc-md) and I found that
> the code does not stop after 'nstep' steps with cell_dynamics='w' or
> 'pr', while it does so with normal 'md' and 'vc-relax'
> (cell_dynamics='damp-w').

this is an old problem, whose origin goes back to the way the
different pieces of codes, written by diferent people in different
times, were integrated into QE. It wouldn't be that difficult to
solve it, but the various MD and structural optimization codes
need some major reorganization anyway, so this will be fixed
in due time (in a not too distant future, I hope)

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

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