[Pw_forum] Same Plane Waves for two calculations
baroni at sissa.it
Mon Aug 9 22:53:58 CEST 2010
Hi Peter! It makes a lot of sense! Just use the same supercell, the same kinetic-energy cutoff, and the same k-point sampling for all the calculations you want to compare. As simple as that ... SB
On Aug 7, 2010, at 9:00 PM, Peter O Orondo wrote:
> 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
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
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