Calculation of atom-resolved DOS

[mcwang]

Dear all,

I am a new ABINIT user. When I set prtdos=3, I can get the angular-momentum (l=0,1,2,3) projected DOS per atom. However, my goal is to calculate the partial DOS of each atom (including all orbitals), which has been widely studied in references. My question is that is there any VARIABLE in ABINIT can output the partial DOS of each atom? If not, can I calculate it based on angular-momentum projected DOS through any code or software?

Kind regards,

MC

[raul_l]

What's wrong with simply calculating the PDOS and summing over l-channels for each atom?

[mcwang]

What's wrong with simply calculating the PDOS and summing over l-channels for each atom?

Hi Raul,

Thank you for your reply. My question actually is that can PDOS results from each l channel directly sum to the total atom-resolved DOS?

Regards,

MC

[raul_l]

can PDOS results from each l channel directly sum to the total atom-resolved DOS?

I'm afraid not. You would need to do that manually or write a small post-processing tool.