[Wien] error in lapw1 at cycle4

[Peter Blaha]

Probably due to the    -in1new 3   switch

Continue with   -in1orig; but try to identify the problem by inspecting
case.in1  (probably the energies of a LO and APW for the same l are too close).

This error can also occur, when your struct file is "wrong" (specifying 2 atoms
at the same position, wrong symmetry,...)

samaneh javan schrieb:
> Dear users,
>   I start a run_lapw -cc 0.0001 -in1new3 for a fcc unit cell but after
> 4 cycle it stops because of the followed error at lapw1:
> 
> Cholesky INFO =        12935
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> 
> Would you please help me?
> Is there anything wrong with the method of diagonalization or anything else?
> Thanks in advance
> Samaneh javan
> 
> 
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-- 

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