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
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