[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. 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 (n1/m1,n2/m2,n3/m3), where m1, m2, and m3 indicate by how many times (along the lattice vectors a, b and c) is the large unit cell larger than the small one. You can have problems if If n1/m1, n2/m2 or n3/m3 is not an integer. But this not a problem if you are using very good k-meshes such that the energies are well converged. It can also happen that the orientation of the lattice vectors are completely different in the small and large unit cells. In this case some numerical noise (e.g., from the FFTs) can introduce some errors. But actually, what do you mean by I can't compare? My recommendation: use the same unit cell. F. Tran On Tue, 10 Jul 2012, David Tompsett wrote: 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 cell of the high symmetry structure has half as many atoms as does the low symmetry one. In my calculations it seems I can't compare 2x(total energy of high symmetry cell) with 1x(total energy of low symmetry cell). Instead I have to perform the high symmetry calculation in the same size unit cell and symmetry as for the low symmetry. Why is this the case? What is the effect of having different sized unit cells? Thank you, David Tompsett. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120711/e6ca7ddc/attachment-0001.htm
[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 cell of the high symmetry structure has half as many atoms as does the low symmetry one. In my calculations it seems I can't compare 2x(total energy of high symmetry cell) with 1x(total energy of low symmetry cell). Instead I have to perform the high symmetry calculation in the same size unit cell and symmetry as for the low symmetry. Why is this the case? What is the effect of having different sized unit cells? Thank you, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/9ae7dc58/attachment.htm
[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 (n1/m1,n2/m2,n3/m3), where m1, m2, and m3 indicate by how many times (along the lattice vectors a, b and c) is the large unit cell larger than the small one. You can have problems if If n1/m1, n2/m2 or n3/m3 is not an integer. But this not a problem if you are using very good k-meshes such that the energies are well converged. It can also happen that the orientation of the lattice vectors are completely different in the small and large unit cells. In this case some numerical noise (e.g., from the FFTs) can introduce some errors. But actually, what do you mean by I can't compare? My recommendation: use the same unit cell. F. Tran On Tue, 10 Jul 2012, David Tompsett wrote: 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 cell of the high symmetry structure has half as many atoms as does the low symmetry one. In my calculations it seems I can't compare 2x(total energy of high symmetry cell) with 1x(total energy of low symmetry cell). Instead I have to perform the high symmetry calculation in the same size unit cell and symmetry as for the low symmetry. Why is this the case? What is the effect of having different sized unit cells? Thank you, David Tompsett.
