[Wien] Cholesky in supercell

[Natalia Andreeva]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240327/6534b6d0/attachment.htm>