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

[mshoaibce at gmail.com]

Dear Paolo,

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I generated this pseudopotential using the input files in “pslibrary.1.0” available at https://dalcorso.github.io/pslibrary/

I have uploaded this pseudopotential in the “dropbox” folder along with the input and output files at:

https://www.dropbox.com/sh/is3buyye8td107e/AACKBkQRv5vGjUGknzB6-Skba?dl=0

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Thanks,

Shoaib 

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From: Paolo Giannozzi <p.giannozzi at gmail.com> 
Sent: Friday, April 26, 2019 5:55 PM
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Cc: Shoaib Muhammad <mshoaibce at gmail.com>
Subject: Re: [QE-users] Problem in using meta-GGA function in QE6.4.1

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Where does your pseudopotential file come from?

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Paolo

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

Dear User and Developers,

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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:

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c_bands: � 1 eigenvalues not converged

c_bands: � 3 eigenvalues not converged

c_bands: � 2 eigenvalues not converged

c_bands: � 4 eigenvalues not converged

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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

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https://www.dropbox.com/sh/is3buyye8td107e/AACKBkQRv5vGjUGknzB6-Skba?dl=0


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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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