[Wien] RMT too big

[Peter Blaha]

You modified by hand a struct file nd replaced Fe by Ir.

When you do so, you should also change R0 (heavier elements need a 
smaller R0; divide R0 by 2 -10 until the warning disappear.

In addition, don't forget to run     setrmt case
when you change an atom.

Am 10.02.2013 15:45, schrieb Uday:
> Dear Prof. Blaha and WIEN2K users
>
> I have been trying to dope "Ir" in the "Fe" site for a tetragonal unitcell
> and RMT for "Ir" is creating problem.
> While performing init calculation it shows the following warning. Can any
> one suggest how to deal with it or can we ignore it?
> ----------------------------------------------------------------------------
> WARNING: R0 for atom    2 Z = 77.00 too big
>   Core charge leaks out of MT-sphere
> LSTART ENDS
> 1.460u 0.068s 0:17.29 8.7%      0+0k 0+0io 0pf+0w
> WARNING: R0 for atom    2 Z= 77.00 too big
>         check EuIr12.5As2.outputst how much core charge leaks out
>         if you continue, file .lcore will be created and the scf-cycle
>         will be run with core-density superposition
>         alternatively you can rerun lstart with a smaller ECORE
> ----------------------------------------------------------------------------
>
> NOTE: The automatically created RMT for "Fe" or "Ir" = 2.41.
>
> Best Wishes,
> Uday
> Dept. of Physics
> IIT Kanpur
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671