[Wien] RMT too big

Uday puday at iitk.ac.in
Sun Feb 10 15:45:53 CET 2013


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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