[QE-users] Parallelization and Input/Output of wfc in QE

[KRISHNENDU MUKHERJEE]

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 

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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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