I need to get DOS at a certain region inside my system, and the region is a small part of the whole system. To do that, I calculate PDOS and then sum up PDOS_S + PDOS_P + PDOS_D for atoms, which are inside the desired region. I know that PDOS will leave some space outside of cutoff spheres, which will change DOS amplitude. However the question is about summation of s-,p-,d- PDOS components. Can we consider s-,p-,d- PDOS components mutually additive and is it correct to sum up them from PDOS (DOSCAR) file to get total DOS inside the certain region?
Thank you.
PDOS summation
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Eugene
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PDOS summation
Last edited by Eugene on Tue Oct 02, 2007 6:43 pm, edited 1 time in total.
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admin
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PDOS summation
to check this, you have to check how much space is void/overlapped by adjacent spheres by having a look at the RWIGS of each atom
Last edited by admin on Wed Oct 03, 2007 7:03 am, edited 1 time in total.