[QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list
Pacome NGUIMEYA
pacome.nguimeya at gmail.com
Tue Mar 19 17:51:23 CET 2019
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 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
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