[Wien] problem with output file of lstart (fwd)

Valerio Bellini vbellini at unimo.it
Fri Nov 7 00:04:07 CET 2003


Dear Natalia,

> lstart which  gives for Mn ion
> 
> TOTAL CORE-CHARGE:                  12.0006130153816
>  TOTAL CORE-CHARGE INSIDE SPHERE:    31.9476572588406
> 

I am not sure whether that is the problem or not..
but if I take your struct file and run the initialization..
I got nice core charges for Mn while bad core charges for La..
while if I reduce the R0 in your struct file from 0.005 to 0.0001
I get nice charges also for La..
(R0=0.005 seems a bit large to me..)

Valerio



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