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 Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum