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-boun...@lists.quantum-espresso.org> namens Amin Mirzai <amin.mir...@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. Regards, Amin From: users <users-boun...@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paul...@gmail.com> Sent: Monday, April 9, 2018 10:00:13 AM To: users@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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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. Regards, Amin From: users <users-boun...@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paul...@gmail.com> Sent: Monday, April 9, 2018 10:00:13 AM To: users@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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
