[Pw_forum] problem in generating pseudopotential

[Lorenzo Paulatto]

On Sat, 31 Mar 2012 04:03:55 +0200, 陶鹏 <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
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