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.
espresso(6.3).log.scf
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espresso(6.4.1).log.scf
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espresso.in
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