Dear Phillip, ghost states are related to pseudopotentials. if you are _sure_ that you have a ghost state, the safest thing would be changing the pseudo for that particular atom. Please let us know if it is one of the pp's from QE-database. cheers, emine kucukbenli, phd student, sissa, italy
Quoting Phillip Nyawere <pnyawere at gmail.com>: >> Dear pwscf >> I am doing a "relax" calculation by shifting the position of an atom in a >> supercell. Some sites appear unfavorable and one of them is hear below >> showing the presence of a ghost state. Could anyone give me an idear of how >> to remove the ghost sites (energy) in a calculation? Part of the output is >> here: >> >> k = 0.0000 0.0000 0.0000 ( 36612 PWs) bands (ev): >> -30.6867 -19.5462 -19.4947 -19.4037 -19.3662 -19.3332 -19.2705 -19.2304 > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
