Dear Lorenzo, thank you very much for the clarification, but is there such thing as norm-conserving PAW psuedopotentials? Or in other words is that possible to construct PAW PPs where the augmentation charge (Q) equals zero? Could you or anyone tell me any PP libraries that provide norm-conserving PAW PPs?
Best, Ryky -------------------------------------------- Ryky Nelson Institut für Anorganische Chemie RWTH Aachen University On Thu, Apr 13, 2017 at 2:13 PM, Lorenzo Paulatto < [email protected]> wrote: > On Thursday, 13 April 2017 13:23:15 CEST Ryky Nelson wrote: > > PS. I assume these PPs are norm-conserving because there is information > > about norm_conserving_radius inside them. Let me know if I mistakenly > > understand this. > > Dear Ryky, > those pseudopotentials are not norm-conserving. > > The radius information you see is used to smooth the augmentation charge > (i.e. > charge is a smooth Bessel function inside that radius). It is just a reused > variable in the ld1 code. > > hth > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > phone: +33 (0)1 442 79822 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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