It is hard to say anything specific without knowing which element you
are talking about (please provide *.struct file next time). I would
guess that RMT less than 2 Bohr is not realistic for elements with 4P
core electrons. If you want to keep those electrons as valence, the Ecut
should be below -9.908, e.g. -9.91.
Oleg
On 01/11/2013 4:13 AM, kalsoom Khan wrote:
Dear All
I am facing the problem in RMT valves, when i am doing the
initialization, so this give me error in RMT's i.e.
:WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL: 4P* -9.908 -9.903
:WARNING: ORBITAL: 4P -9.097 -9.091
:WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL: 4P* -9.908 -9.903
:WARNING: ORBITAL: 4P -9.097 -9.091
:WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL: 4P* -9.908 -9.903
:WARNING: ORBITAL: 4P -9.097 -9.091
LSTART ENDS
1.868u 0.119s 0:06.81 28.9% 0+0k 0+0io 0pf+0w
WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!
WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!
WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!!
So i increased
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
from -6.0 to -9.0
again this was leak out and so i went to structure file it's selected
RMT was 1.71 so i increased to 2.50. But still RMT leak out.
So please help me what should i do.
with regards
Kalsoom
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