Dear Dr. Pietro, Thank you for your reply. I am sorry that I am not able to see the Figures. Can you kindly repost them or I am not able to see them as I am just clicking the link which is redirecting to the Quantum Espressso forum page.
Regards, Krishnendu -------------------------------------------------------------------------------------------------------------------------------------------------------------- Hello To obtain the projected density of states for a particular atomic orbital you calculate a weighted density of states , using as weight the square modulus of the projection of the wave-function to the atomic orbital. In quantum-espresso this is done with the program projwfc.x So normal DOS is [cid:image001.png at 01D9055B.40F9B610] The projected density of states is [cid:image002.png at 01D9055C.483BD0B0] Hope this helps Best regards, Pietro Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows From: KRISHNENDU MUKHERJEE<mailto:krishnendu at nmlindia.org> Sent: Wednesday, November 30, 2022 11:23 AM To: users<mailto:users at lists.quantum-espresso.org> Subject: [QE-users] Parallelization and Input/Output of wfc in QE Dear Dr. Pietro, Thank you for your reply. I did not have a course on Quantum Mechanics and Solid State Physics. But I am currently reading thoroughly text books on those subjects. I have another question. In Quantum Espresso the electron is considered to be described by plane-waves. So, it does not have information regarding its belongness to any particular s,p or d orbital. However, I have seen articles with Quantum Espresso results with DOS for a particular orbital (e.g., 3d). Can you kindly let me know how DOS of a particular orbital can be obtained from the plane-wave representation of electron? Thank you, Best regards, Krishnendu
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