[Pw_forum] CP in QE vs. CPMD from www.cpmd.org

[Paolo Giannozzi]

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