[Wien] Comparing Total Energies

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.

[Wien] Comparing Total Energies

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

[Wien] Comparing Total Energies

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