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