[QE-users] cholesky Error

Amin Mirzai amin.mirzai at mek.lth.se
Tue Apr 10 13:45:37 CEST 2018

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.

However, I have submitted the way you have suggested... up to now, no crash! so hope this will work too.



From: users <users-bounces at lists.quantum-espresso.org> on behalf of Laurens Siemons <laurenssiemons at hotmail.be>
Sent: Tuesday, April 10, 2018 9:49:56 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] cholesky Error

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:

pw.x -nd 1 -inp name.rx.in > name.rx.out

This worked for me.
 Laurens Siemons
Van: users <users-bounces at lists.quantum-espresso.org> namens Amin Mirzai <amin.mirzai at mek.lth.se>
Verzonden: maandag 9 april 2018 12:49
Aan: Quantum Espresso users Forum
Onderwerp: Re: [QE-users] cholesky Error

Thanks for the hint, I understand this topic has already been discussed. However, after doing all possible variations I still get the same error.

Anyhow, I believe there is not any explicit answer to this issue.



From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paulatz at gmail.com>
Sent: Monday, April 9, 2018 10:00:13 AM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] cholesky Error

On 09/04/18 09:57, Amin Mirzai wrote:
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       Error in routine  cdiaghg (251):
>        problems computing cholesky
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
This is one of the most regularly asked questions. This error typically
comes from bad geometry (i.e. ions core regions overlapping), bad
pseudopotentials (should not happen with anything from usual libraries)
or problematic input parameters with advanced features (i.e. lda+U, exx,...)

kind regards

Lorenzo Paulatto - Paris
users mailing list
users at lists.quantum-espresso.org
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