[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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