[Wien] (no subject)

[Gavin Abo]

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 
> <pblaha at 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
> --------------------------------------------------------------------------
> 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 
> <mailto:blaha at theochem.tuwien.ac.at>   WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------

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