Dear Fabien,
Thanks for the response. It is probably my k-mesh that is making it
inaccurate to compare.
David.
On Tue, Jul 10, 2012 at 3:48 PM, tran at theochem.tuwien.ac.at wrote:
Hi,
When comparing two total energies obtained from different unit cells, one
has to be always very careful.
Dear All,
I have what is probably a very basic question about comparing total
energies. I have been considering a system that undergoes a charge density
wave transition from a high to low symmetry structure. I have been
comparing the total energy of the high and low symmetry structures. The
unit
Hi,
When comparing two total energies obtained from different unit cells, one
has to be always very careful.
First, if you did the calculation on the
small unit cell with a k-mesh (n1,n2,n3), then the calculation on the
large unit cell should be done with the corresponding k-mesh
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