[Pw_forum] Calculation of projected density of states for individual atoms in chain

Dimpy Sharma dimpy.sharma at tyndall.ie
Tue Nov 24 18:39:39 CET 2009

Hi Quantum espresso users,

I have calculated projected density of states (PDOS) for my system which contains 2 silicon atoms and 4 hydrogen atoms. Now I would like to calculate the PDOS for my individual atoms (i,e for Si1 , Si2 ) . I would like to know for calculating the PDOS for individual atom, which atomic coordinate shall I need to give in my input file , as I cannot give atomic coordinate for only one atom of Silicon ( as that would mean PDOS for single Silicon), what is the correct way of approaching ?

Thanks a million



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