[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

[Mohammad Moaddeli]

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 <paulatz at 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
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