<div dir="ltr"><div>Dear Lorenzo,</div><div><br></div><div>Thank you for your prompt reply.<br></div><div>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?</div><div><br></div><div>Best,</div><div><br></div><div>Mohammad,</div><div><br></div><div>ShirazU<br></div>
</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Sep 7, 2020 at 12:07 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> > I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x<br>
> (qe_6.5) runs without any error for the primitive cell, however the<br>
> "problems computing cholesky" error occurs for running a 2×2×1 supercell<br>
<br>
The most likely cause is that you did a mistake in the atomic position <br>
or cell size.<br>
<br>
kind regards<br>
<br>
<br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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