On Tue, Mar 19, 2019 at 3:51 PM Pacome NGUIMEYA <pacome.nguim...@gmail.com> wrote:
Dear Paolo, > I tried 9 9 9 1 1 1 and 9 9 9 0 0 0 but I still got the same error > message. > I did the same and it works for me Paolo I moved back to QE-6.1 and I was able to calculate the DOS. I ran the > SCF calculation first, followed by the NSCF calculation (with smearing, > degauss value and shifted k-points 9 9 1) afterward I ran the program > dos.x and I plotted the DOS. > I did not get any error messages, everything worked. > The k-points 9 9 1 that I am using were obtained after the convergence > test was achieved. They are k-points at which the total energy of the > system was the lowest. So, I think the NSCF calculation with the > tetahedra method should have worked with that k-points grid. > > Thank you Paolo, Oleksandr and Pietro for your assitance > > Regards - Pacome > -- 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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