[Wien] core electron leaking issue
Zhiyong Zhang
zyzhang at stanford.edu
Wed Sep 22 23:29:32 CEST 2010
Dear All,
I am trying to initialize the calculation with lstart
WARNING: R0 for atom -4 Z= 83.00 too big
With that I reduced the muffin tin radius for that atom but eventually I got the
0.010 Bi CORE electrons leak out of MT-sphere !!!!
as well as the following error:
R0 for atom -4 Z= 83.00 too big
How could I resolve this problem?
Thanks a lot!
Zhiyong
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