<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: style=" font-size:="" 12pt;="" color:="" #000000"=""><div><br></div><div><div>Dear Dr. Pietro,</div><div><br></div><div>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.</div><div><br></div><div>Regards,</div><div>Krishnendu</div></div><div>--------------------------------------------------------------------------------------------------------------------------------------------------------------</div><div><br data-mce-bogus="1"></div><div><div>Hello</div><div><br></div><div>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</div><div>projection of the wave-function to the atomic orbital. In quantum-espresso this is done with the program projwfc.x</div><div><br></div><div>So normal DOS is</div><div><br></div><div>[cid:image001.png at 01D9055B.40F9B610]</div><div><br></div><div>The projected density of states is</div><div><br></div><div>[cid:image002.png at 01D9055C.483BD0B0]</div><div><br></div><div>Hope this helps</div><div>Best regards, Pietro</div><div><br></div><div>Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows</div><div><br></div><div>From: KRISHNENDU MUKHERJEE<mailto:krishnendu at nmlindia.org></div><div>Sent: Wednesday, November 30, 2022 11:23 AM</div><div>To: users<mailto:users at lists.quantum-espresso.org></div><div>Subject: [QE-users] Parallelization and Input/Output of wfc in QE</div><div><br></div><div><br></div><div>Dear Dr. Pietro,</div><div><br></div><div> 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.</div><div>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?</div><div><br></div><div>Thank you,</div><div>Best regards,</div><div>Krishnendu</div></div><div><br></div><div data-marker="__SIG_PRE__"></div></div>
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