[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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