The "basic" implementation of CP in QE and of CPMD do not differ by much, I think. There might be some specific computations that one code does and the other doesn't, some optimizations better done in one code than in the other, or some differences in algorithms (e.g. CPMD uses DIIS for minimization, CP uses damped dynamics). The basic stuff they are supposed to do: Car-Parrinello molecular dynamics, should be more or less the same
P. On Mon, 2014-05-19 at 10:53 -0400, S. Sanchez wrote: > Dear Axel, > > Thank you. I think, I was looking for literature information along the > lines of your previous post. Check: > http://qe-forge.org/pipermail/pw_forum/2007-January/080222.html > > Actually, if by documentation, you refer to the "user guide"; at least > to my first impression, there are not many references one can use to > understand the differences between one implementation and the other. > Check: > http://www.quantum-espresso.org/wp-content/uploads/Doc/cp_user_guide.pdf > > SS > > > > On Mon, May 19, 2014 at 8:32 AM, Axel Kohlmeyer <akohlmey at gmail.com> > wrote: > > > > > On Mon, May 19, 2014 at 7:24 AM, S. Sanchez > <lcqsigi at gmail.com> wrote: > CP in QE vs. CPMD from www.cpmd.org > Might you know where can I find technical information > regarding the differences between the CP.x code in > Quantum Espresso and that of the CPMD from > www.cpmd.org > > > ?in the documentation?? > > > > > Thanks, > SS > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > College of Science & Technology, Temple University, > Philadelphia PA, USA > International Centre for Theoretical Physics, Trieste. Italy. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
