[QE-users] error in nscf calculation

[Marcelo Albuquerque]

Dear Saini,

Have you tried increasing the k-points grid? At least doubled relative to
the SCF one. For instance, if you have run an SCF calculation with a
10x10x10 grid, then try to use 20x20x20 in your NSCF run.

Or else you could also change the 'tetrahedra' occupations into the
gaussian just to give a check.



Best regards,

*        Marcelo Albuquerque*

*           Ph.D. Student*

*       Physics Institute (IF-UFF)*

*Universidade Federal Fluminense (UFF)*
*       Niterói/RJ - Brasil*
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