Dear Lorenzo, Thank you for your prompt reply. Using qe_6.6 (in which calculating force and stress is implemented) the 221 supercell relaxed with the U obtained from the output of hp.x for the primitive cell, but the same error appeared. What do you recommend?
Best, Mohammad, ShirazU On Mon, Sep 7, 2020 at 12:07 PM Lorenzo Paulatto <paul...@gmail.com> wrote: > > I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x > > (qe_6.5) runs without any error for the primitive cell, however the > > "problems computing cholesky" error occurs for running a 2×2×1 supercell > > The most likely cause is that you did a mistake in the atomic position > or cell size. > > kind regards > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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