[Wien] Cholesky in supercell

[Laurence Marks]

You have not provided enough information for a full diagnosis. When does
this occur, right at the beginning? Are you using runsp? How much vacuum?
What RKMAX? Do you have ELPA? What version of Wien2k? K-points?
Minimisation? Which iterative? When are you using the iterative, in the 2nd
cycle?

Some suggestions:
* Reduce the Ba RMT to 2.1. You may need to use -ecut .998 during
initialization.
* Use a vacuum of at most 1/3 of full unit cell. 20au is often enough, 30
certainly, 40 is excessive.
* Minimize first you 1x1x15 cell with no vacancy & P4mm symmetry. Check it
is a sensible insulator. If not then everything is wrong.
* Remove, manually the Ti 3d search, as it is less stable.
* Use ELPA not iterative. While iterative may be faster per cycle, it can
lead to more iterations and less stability so the nett is slower. For
certain I would not use it for a surface until I have somewhat converged.
(You have to be in the space of densities where you have ions as against
the initial neutral atoms.)

--
Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Wed, Mar 27, 2024, 21:22 Natalia Andreeva <nvandr at gmail.com> wrote:

> Dear Win2k users,
>
>  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
> 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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