[Pw_forum] (no subject)

[Paolo Giannozzi]

QE with meta-GGA functionals is very unstable, due to numerical problems of
uncler origin (or maybe the origin is clear, it is the solution that is not)

Paolo

On Tue, Jul 7, 2015 at 6:22 PM, Khalid Ibne Masood Khalid <kimu206 at gmail.com
> wrote:

> 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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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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