[QE-users] Issue with 'Relax' Calculation Upon Introducing Br Anion - Seeking Assistance

[NIKUNJ KUMAR]

Hello everyone,

I hope this message finds you well. I am currently facing a challenge in a
'relax' type calculation, specifically when introducing a Br anion into my
system with a total charge of -1. The issue arises as the calculation stops
after just 2 SCF iterations, accompanied by the following error message:
     Error in routine  rdiaghg (640):
      problems computing cholesky


Interestingly, the calculation was running smoothly before the introduction
of Br into the system. For context, I am utilizing the PBEsol paw type pp
from the pseudo dojo database, and the input file is attached for your
reference.


Thank you in advance for your assistance!
Nikunj kumar
Research Scholar
Chemistry Department
IIT Roorkee
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240201/ea6b499e/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input.in
Type: application/octet-stream
Size: 1071 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240201/ea6b499e/attachment.obj>