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.
HELP PLEASE!
Thanks in advance for your response.
MOHAMMED Lawal
Universiti Technologi Malaysia
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