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Cr_sv potentail bug
Posted: Mon Jul 27, 2015 4:00 pm
by klwang
I want to report a bug in the potential file for Zr_sv. The VRHFIN =r: 4s4p5s4d is wrong. It should be VRHFIN =Zr: 4s4p5s4d. It results in incompatible message while using this potential.
Re: Cr_sv potentail bug
Posted: Tue Jul 28, 2015 9:24 am
by admin
VRHFIN line in POTCAR is of informative character indicating
which electron configuration was used to generate the pseudopotential
of the atom.
Which incompatible message do you get?