Where does your pseudopotential file come from? Paolo
On Sat, Apr 20, 2019 at 5:32 AM Shoaib Muhammad <[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) > users mailing list [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
_______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
