[QE-users] Re2: CuO relaxation problem

[Lucas Nicolás Lodeiro Moraga]

Hi,
remember that GGA functional gives lower band gaps, and sometimes describes
a semiconductor as a metal... I read that CuO is a case where the band gaps
are highly underestimated, GGA+U is mandatory. Also, as Yue-Wen says, the
parameters are not the same for differents programs, some discrepancies
could arise. For ultra-softs pseudopotentials ecutwfc=50 Ry would be
sufficient... but about the kpoint grid I do not know. Your initial lattice
vestors are: a= 5.48 bohr, b= 12.21 bohr, c= 9.69 bohr, as is defined in
your cell parameters...
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