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

[Nicola Marzari]

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