Dear All,
I am testing an PP for oxygen in the 2+ oxidation state, please see the
input below:
nconf=3,
frozen_core=.false.,
configts(1)='2s2 2p4'
configts(2)='2s2 2p5'
configts(3)='2s2 2p6'
the output is fine for the first two configurations however for
configuration 3, I have an error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine compute_phius (1):
problems with find_qi
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Please may you shed some light on what this error is associated with.
Thank you for your continued support,
Kind Regards
Zarah
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