[Pw_forum] Temperature changeing and REAL CP Dynamics

Gerardo Ballabio g.ballabio at cineca.it
Thu Jul 29 11:06:21 CEST 2004

On Wed, 2004-07-28 at 23:34, Timothy A.V. Teatro wrote:
> On a second note. Is it possible to use real Car-Parinello MD
> calculations? I see in the modules directory, there is a file that
> suggests that you can set the calculation to 'cp', but when I look at
> the input.f90 source file, there is no CASE to allow for 'cp'.

The PWscf distribution includes two programs that specifically do
Car-Parrinello dynamics, "par2.x" and "cp.x" (either has some features
that the other one has not). To compile them, do "make fpmd" (builds
par2.x) and "make cp" (builds cp.x). Documentation is in the "cpdocs"

Gerardo Ballabio

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