[Wien] How to check the charge in the case.scf file?
wang limin
lilianwlm at hotmail.com
Tue May 24 22:12:55 CEST 2005
Hi, I want to check the scf file on the atom to find out if it in in its
normal charge. For example 2+ or 3+.
But it shows" CTO001: total charge in sphere 1(La) = 54.3695
CTO002: total charge in sphere 2(Cd) = 46.8238..." what is
this mean? The electron in the sphere? Is that differ with the RMT valus we
set from the start?
Thanks a lot.
lilian
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