On Sat, 31 Mar 2012 04:03:55 +0200, ?? <ptao10b at imr.ac.cn> wrote: > lloc=1, > ... > 5P 2 1 0.00 -0.10 6.00 6.00
This radius is enormous, and it is larger than the radius used for the other wavefunctions. In order to have a good pseudo the radius where the local potential is pseudized must be smaller than the radius where the wavefunctions are pseudized. Please note that there are several pseudopotential for Mo in the ps-library by Dal Corso <http://qe-forge.org/projects/pslibrary/> bests -- Lorenzo Paulatto IdR CNRS @ IMPMC/UPMC - Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
