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