Author Topic: Difference between k-sampling under numerical accuracy parameter/basic and DOS  (Read 1437 times)

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Offline zhySarah

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

Thanks  :)
« Last Edit: October 31, 2015, 00:22 by zhySarah »

Offline Jess Wellendorff

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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.