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
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