[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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