[QE-developers] Problem with diagonalization

[Aditi Chandrasekar]

Dear Developers,

I am trying a simple scf calculation on the reported crystal structure of
Na2S. I am getting the error:

 Error in routine cdiaghg (104):
     S matrix not positive definite

I tried changing the diagonalisation method to cg, I tried doing a serial
run with pw.x -ndiag 1, I have tried changing the degauss value and the
conv thresholds.

Please find the attached input.

Kindly let me know how to get the pbe scf energy for Na2S using quantum
espresso.

Regards,

Aditi
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