[QE-users] Query about density of states calculations for crystalline and amorphous supercells

[alex davila]

Dear all,

I am interested in learning if QE is suitable for DOS calculations of
crystalline and amorphous supercells.

In the case of c-Si supercell of 216 atoms, after scf, nscf, and dos
calculations, my DOS output is calculated without taking into account the
nscf results that fail: I've tried these calculations given different paths
for the K_POINTS at the correspondent BZ of the supercell.

In the case of an a-Si supercell, I wonder if calculations with PW may
produce a right DOS output or other implementations would be needed.

Any advice will be appreciated.

Regards,

Alex
Materials Science and Renewable Energies Group (MatER-PUCP)
Department of Sciences
Pontifical Catholic University of Peru
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