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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