[Pw_forum] More pseudopotential troubles
Paolo Giannozzi
giannozz at nest.sns.it
Wed Oct 18 10:07:29 CEST 2006
On Oct 17, 2006, at 19:39 , Miguel Martínez Canales wrote:
> ns= 3 l= 1 sum= 0.000034911 r(ikk) 1.899836304
> from gener_pseudo : info # -1
> chi too large beyond r_c
this occasionally happens for no apparent good reason. I think
it basically means that the PP generation failed. Try different
electronic configuration / matching radii / pseudization algorithm /
pseudization energies / phase of the moon
Paolo
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