Mostly yes - e.g. look at the work of Pasquarello's group (and many
others, of course) on the topic - many menaningful papers in the past 20
years.
nicola
On 20/05/2021 18:41, alex davila wrote:
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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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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