[Wien] (no subject)

[Peter Blaha]

My guess: You have taken the lattice parameters in Ang and put it into 
the struct file, where they are supposed to be in bohr.

All your spheres are nonphysically small.

On 10/14/2013 11:14 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
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-- 

                                       P.Blaha
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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: 
http://info.tuwien.ac.at/theochem/
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