[Pw_forum] Same Plane Waves for two calculations

Peter O Orondo orondo at MIT.EDU
Sat Aug 7 21:00:52 CEST 2010




I don't know if this is possible (or even if the question makes sense), but
I want to use the same set of plane waves for two different SCF calculations
. Basically, I want to calculate the chemical potential of H in a metal
lattice. To do that, I set up the metal lattice with H in an O-site and
calculate its ground state energy. I need to compare the results with those
from putting H in a large vacuum space. And to make the comparison as
accurate as possible, I want the same plane waves used in the
H-in-Metal-Lattice calculation to be used in the H2-in-a-vacuum calculation.


Is this possible in QE?




Peter Orondo

Department of Electrical Engineering and Computer Science



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