[Re:03] Total DOS (TDOS) and Parial DOS (PDOS)

Posted on : February 15, 2021 (Mon) 21:40:53

by root

If you use ASA (atomic sphere approximation mode, such as "pheasa" for LDA/GGA specification, the weighted sum of partial DOS coincides with the total DOS in principle.However, it is only "in principle". Actually happening is that they do not coincide with each other. The reason is that the partial DOS and total DOS are calculated in completely different ways. Note that even the energy mesh points calculated DOS are different between partial and total DOS as you can see in the output. Also if the DOS has a peaky structure, the peak values often differ considerably. Of course I such cases, the sum of the partial DOS may exceed the total DOS. (but this is not meaningful). If you do not like such a discrepancy, just calculate dotal DOS from the sum of weighted partial DOS (but be careful: you have to use ASA mode).