Dear researchers
I have been trying to perform bands calculation in pw.x for monolayer MoS2.
I have done scf calculation using Norm Conserving PBE functionals. However,
while doing bands calculation I get the following error:
Error in routine cdiaghg (1696):
problems computing cholesky
I have seen that if I reduce the number of bands in the bands calculation,
the error does not appear. However, I need to simulate bands with a large
number of bands. Can anyone suggest a possible way around this problem?
Thanks
Kanak
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Kanak Datta
Graduate Student
Electrical Engineering and Computer Science
University of Michigan, Ann Arbor
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