[Wien] Cholesky in supercell

[Peter Blaha]

>   I am trying to calculate a sufficiently large 2x3x15 supercell  based 
> on a tetragonal barium titanate (BaTiO3) cell. In this calculation, I 
> create an oxygen vacancy and a surface. The calculation is successfully 

Sufficiently large  ???   I'd say, it is MUCH too large.

2x3  ??  either use 2x2 or 3x3. (you want to separate the vacancies in x 
and y in the same way).

15 ??   One cell contributes 2 layers, so with 15 units (+ repetition on 
top) you have 31 layers. I'd guess 3-5 cells are enough.

Do you have inversion ?

You need to report how you ran the calculation. mpi-parallel ? How many 
cores, ...  RKmax, ...

> initialized with the parameters of atomic spheres equal to Rmt(Ba)=2.30, 
> Rmt(Ti)=1.82, Rmt(O)=1.65. However, when I run the calculation with PBE, 
> iterative diagonalization, an error appears:
> 
> ** Error in Parallel LAPW1
> ** LAPW1 STOPPED
> ** check ERROR FILES!
> Cholesky INFO = 9896
> 'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> 
> I tried to find an answer in WIEN2k's letters – among the suggestions 
> was rerun the calculation after setting other initial electron density 
> parameters (dstart), changing the radii of atomic spheres, and others, 
> but they did not help. What could I do to run this calculation correctly?
> 
> 
> Thank you in advance,
> Best Regards,
> Natalia
> 	
> 
> Add reaction
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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