[Pw_forum] (no subject)

[Khalid Ibne Masood Khalid]

Dear Researchers,
I was trying to calculate the band gap of a 2D material using 'TB09'
metaGGA. I have successfully installed libxc and linked it with quantum
espresso, but upon running the pw.x file, it shows:

     Error in routine cdiaghg (189):
     S matrix not positive definite

I have seen that it was already reported in the link:
http://qe-forge.org/pipermail/pw_forum/2012-September/099746.html, and it
was suggested to use less number of processors, so I have used only 1
processor, but still the problem persists.

I am using C.pz-vbc.UPF pseudo-potential and the quantum espresso version
is 5.2.0 installed with intel mkl library.

Thank you.

Khalid Ibne Masood
M.Sc student
BUET
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150707/4034294c/attachment.html>