[Pw_forum] PAW and CPMD

Paolo Giannozzi giannozz at democritos.it
Wed Jun 1 10:28:40 CEST 2011

On Jun 1, 2011, at 6:10 , m.g.p.krishna at chem.leidenuniv.nl wrote:

> I have simple question on CPMD in Quantum Espresso (V4.3)

in order to prevent confusion with the CPMD code, please use another
acronym for the Car-Parrinello code in QE.

> what really block PAW from CPMD?

if you implement it, nothing

> (And I suppose PLUMED  cannot also do any PAW based free energy
> calculations. Isn?t?)

PLUMED+PWscf works with PAW

>       task #         2     from  init_dimensions  : error #         1
>        nr1b, nr2b, nr3b must be given for ultrasoft and core  
> corrected pp

this is not strictly related to PAW

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

More information about the users mailing list