[QE-users] Fwd: problems computing cholesky decomposition error while running bands calculation using QE 7.1 - reg

[Nithish Sriram MKU-SCHOLAR]

Subject: problems computing cholesky decomposition error while running
bands calculation using QE 7.1 - reg


*Dear QE users,*

I am trying to calculate the band structure of a material that contains a
substitutional metal defect and a metal vacancy. However, I am encountering
a Cholesky decomposition error during the bands calculation. I have used
the same pseudopotential to perform calculations on a similar structure
containing only the substitutional metal defect, and in that case I did not
encounter any problems. I am also attaching the files here. I used PAW
pseudopotentials from Quantum ESPRESSO database.

Could anyone please suggest what might be going wrong? Any guidance would
be greatly appreciated.

Thank you. Regards


K. Nithish Sriram

Research Scholar

School of Physics

Madurai Kamaraj University

India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20251117/a9556f9c/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf.in
Type: application/octet-stream
Size: 3977 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20251117/a9556f9c/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: band.in
Type: application/octet-stream
Size: 4290 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20251117/a9556f9c/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: band.out
Type: application/octet-stream
Size: 63717 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20251117/a9556f9c/attachment-0002.obj>