Dear Paolo, �
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 � Thanks, Shoaib � From: Paolo Giannozzi <[email protected]> Sent: Friday, April 26, 2019 5:55 PM To: Quantum Espresso users Forum <[email protected]> Cc: Shoaib Muhammad <[email protected]> Subject: Re: [QE-users] Problem in using meta-GGA function in QE6.4.1 � Where does your pseudopotential file come from? � Paolo � On Sat, Apr 20, 2019 at 5:32 AM Shoaib Muhammad <[email protected] <mailto:[email protected]> > 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. _______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso <http://www.max-centre.eu/quantum-espresso> ) users mailing list [email protected] <mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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