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<p>Thanks Laurens. I have already figured out that in my case this error appears due to digitalization. When I changed the diag. from david to cg and changed the target value or approximation pressure for the cell, I managed to avoid the error.</p>
<p>However, I have submitted the way you have suggested... up to now, no crash! so hope this will work too.
<br>
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<p>Cheers,</p>
<p>Amin <br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Laurens Siemons <laurenssiemons@hotmail.be><br>
<b>Sent:</b> Tuesday, April 10, 2018 9:49:56 AM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> Re: [QE-users] cholesky Error</font>
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<div style="color: rgb(20, 19, 18);">If your sure there's nothing wrong with your structure or your input parameters, then you can try to add 'nd 1' to your script when you submit it like:<br>
<br>
pw.x -nd 1 -inp name.rx.in > name.rx.out<br>
<br>
This worked for me.<br>
Laurens Siemons<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Van:</b> users <users-bounces@lists.quantum-espresso.org> namens Amin Mirzai <amin.mirzai@mek.lth.se><br>
<b>Verzonden:</b> maandag 9 april 2018 12:49<br>
<b>Aan:</b> Quantum Espresso users Forum<br>
<b>Onderwerp:</b> Re: [QE-users] cholesky Error</font>
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<p>Thanks for the hint, I understand this topic has already been discussed. However, after doing all possible variations I still get the same error.
<br>
</p>
<p>Anyhow, I believe there is not any explicit answer to this issue.</p>
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<p>Regards,</p>
Amin </div>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paulatz@gmail.com><br>
<b>Sent:</b> Monday, April 9, 2018 10:00:13 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] cholesky Error</font>
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<div class="x_PlainText">On 09/04/18 09:57, Amin Mirzai wrote:<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine cdiaghg (251):<br>
> problems computing cholesky<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> <br>
This is one of the most regularly asked questions. This error typically <br>
comes from bad geometry (i.e. ions core regions overlapping), bad <br>
pseudopotentials (should not happen with anything from usual libraries) <br>
or problematic input parameters with advanced features (i.e. lda+U, exx,...)<br>
<br>
kind regards<br>
<br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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