[QE-users] Problem in using meta-GGA function in QE6.4.1

[Paolo Giannozzi]

Where does your pseudopotential file come from?

Paolo

On Sat, Apr 20, 2019 at 5:32 AM Shoaib Muhammad <mshoaibce at gmail.com> wrote:

> Dear User and Developers,
>
> I am unable to converge my SCF calculations in Quantum Espresso 6.4.1
> using meta-GGA SCAN function. However, the same input file successfully
> converges in Quantum Espresso 6.3. In Quantum Espresso 6.4.1, by using
> meta-GGA SCAN function, SCF calculation give the following error:
>
> c_bands:  1 eigenvalues not converged
> c_bands:  3 eigenvalues not converged
> c_bands:  2 eigenvalues not converged
> c_bands:  4 eigenvalues not converged
>
> I am using Quantum Espresso 6.3 and Quantum Espresso 6.4.1  on the same
> machine compiled using similar make.inc file. My computer has AMD Ryzen
> processor and I am not using Intel compiler and libraries. I have attached
> a sample input file and output files from Quantum Espresso 6.3 and Quantum
> Espresso 6.4.1
>
> https://www.dropbox.com/sh/is3buyye8td107e/AACKBkQRv5vGjUGknzB6-Skba?dl=0
>
> Thanks,
>
> Shoaib Muhammad (Ph.D)
>
> Department of Energy Science
>
> Sungkyunkwan University
>
> South Korea.
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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