[Pw_forum] Problem " S matrix not positive definite" using 'bands'
Kanak Datta
kanakeee08 at gmail.com
Tue Aug 18 18:27:04 CEST 2015
Dear researchers
I have been trying to extract the bandstructure of trilayer MoS2
structure.
I have performed structural relaxation and scf calculation. However,
while using bands package, I am facing the following error:
"Error in routine cdiaghg (383):
S matrix not positive definite"
I want to add here that, the relaxation and scf calculations worked
fine and I have not faced such errors before while working with bulk
MoS2 or bilayer MoS2/MoSe2...
Can anyone help me with this?
Thanks in advance
---Kanak, EEE, BUET
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