[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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