[Wien] 'SECLR4' - POTRF failed

[Peter Blaha]

I'd expect something is wrong in your struct file.

Maybe you have 2 atoms at the same position or 
you entered the lattice parameters in wrong units (Ang vs. bohr) so that you 
have a very expanded lattice or
one of your RMT values is extremely small (misstyped ?).

Bulk InP supercells with 64 atoms and RKmax=7 should need matrixsizes of
about 5000.

The error comes most likely from approximate linear dependency of the basis,
but one has to figure out why this happened.

> Well, I found similar prescription like yours on Wien2k user's guide,
> but I'm not sure if this is the case for my situation. My last Rmt's I
> tried are 2.5 a.u. for In, 2.2 for P, and a value in between for Fe.
> Actually I also tried 2.3 for In and 2.1 or 2.2 for P, but the problem
> seemed to persist....
> 
>  
> 
> In the meanwhile, after I increased NMATMAX to 20000, finally lapw1 ran
> properly without errors for spin up, but again, the similar error
> occurred for spin down in this time. So I wonder if I should adhere to
> increasing NMATMAX, or there is another way, more relevant, to solve the
> problem, like adjusting Rmt's, etc. 

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------