The lattice constants in Table 2 of Solid State Sciences 14 1211 (2012)
[http://dx.doi.org/10.1016/j.solidstatesciences.2012.06.003] are:
a = 11.31, b = 3.84, c = 11.22 in Angstrom
but your struct file in StructGen shows:
a = 11.22, b = 11.31, c = 3.84 in Angstrom
On 10/14/2013 3:14 AM, Lawal Mohammed wrote:
Thank you Sir,
I have attached my struct file for you. For RMT I used 2.5 for Sb and
2.0 for S, but when I set automatically RMT and cont.. editing the
RMT of the two different atoms become same, i.e. 1.43. Also as you
have said I lower the core-separation energy to -8.0 Ry and -10.0 Ry,
and I got the same leakage (0.074 for Sb and 0.021 for S).
On Monday, October 14, 2013 3:19 PM, Peter Blaha
<pbl...@theochem.tuwien.ac.at> wrote:
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.
> HELP PLEASE!
> Thanks in advance for your response.
> MOHAMMED Lawal
> Universiti Technologi Malaysia
>
>
>
>
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--
P.Blaha
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