[Wien] (no subject)

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Oct 14 09:19:00 CEST 2013

First guess:   Is your struct file correct ???

Sb is a fairly big atom and usually has large distances to its neighbors.
What is your RMT of Sb.

If you are forced to use a small RMT for "real" reasons, lower the 
core-separation energy to -8.0 Ry.   Still core leakage (must be 
terrible small spheres ???)

When using .lcore, your error information is completely unspecific. 
Nobody can help, but I doubt very much that it has to do with 
core-leakage, but the problem might be too large basis set due to 
unphysically small spheres,.....

On 10/14/2013 06:57 AM, Lawal Mohammed wrote:
> Dear users and developers,
> I am a new user trying to initialize calculation for a (20 atoms) in
> unit cell (a sulfide material) with a Pnma (No.62) spacegroup. My
> problem is  I got this warning.
> WARNING: 0.254 Sb CORE electrons leak out of MT-sphere !!!!
> I checked the WIEN2k.outputst for which atom/states the core-leakage
> occurs and rerun lstart with lower core-seperation energy. But still the
> warning appears, then I try to increase RMT, again the problem persist.
> And when I neglect the core-leakage error thinking that the .lcore will
> created and directs the scf-cycle to peform a superposition of core
> densities, as mentioned in UG. The SCF hangs-up (still hangs-up).
> Furthermore, I got this (Error in LAPW2) in the the case.output file.
> Thanks in advance for your response.
> Universiti Technologi Malaysia
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 

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