Also the gap found from the DOS plot is about 4eV, which is also
way too large.
DOS is not a good way of looking at Eg since it is based on several
k-points used for calculations.
%block PS.lmax
In 3
As 2
%endblock PS.lmax
Don't cut it. If you have ghost states you might avoid them by
Hi all,
I am doing a calculation on bulk InAs, and I am using LDA pseudo-
potentials downloaded from the SIESTA website -- the ones imported
from Abinit. I am using In pseudo-potential with semicore.
After I converged the mesh cut-off (200 Ry) and the kpoints
(Monkhorst pack 20*20*16) --
Dear users and developers
I'm writing a subroutine that will contain a few matrix-matrix multiplications
between the density matrix, the overlap matrix and other matrices of the same
form. I have a few questions about the format of the density matrix Dscf (and
the overlap matrix S).
1. Are th
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