QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: zhySarah on October 30, 2015, 23:53

Title: Difference between k-sampling under numerical accuracy parameter/basic and DOS
Post by: zhySarah on October 30, 2015, 23:53

I am new to ATK and wondering if I should keep the k-samplings under these two tabs the same?

Thanks  :)

Title: Re: Difference between k-sampling under numerical accuracy parameter/basic and DOS
Post by: Jess Wellendorff on November 2, 2015, 13:44

You should in general use a denser sampling for the DOS calculation than what you used for the self-consistent DFT calculation (numerical_accuracy_parameters). The DOS calculation is a post-SCF analysis and is rather cheap. However, you want a rather dense sampling of the full Brillouin zone for an accurate DOS. Therefore, use more k-points along periodic directions for the DOS.