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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