Cr_sv potentail bug
Moderators: Global Moderator, Moderator
-
klwang
- Newbie
- Posts: 1
- Joined: Thu Jul 23, 2015 11:31 pm
- License Nr.: 5-1464
Cr_sv potentail bug
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.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Re: Cr_sv potentail bug
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?
which electron configuration was used to generate the pseudopotential
of the atom.
Which incompatible message do you get?