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:[email protected]] The projected density of states is [cid:[email protected]] Hope this helps Best regards, Pietro Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows From: KRISHNENDU MUKHERJEE<mailto:[email protected]> Sent: Wednesday, November 30, 2022 11:23 AM To: users<mailto:[email protected]> 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 ------------------------------------------------------------------------------------------------------------------------------------------------------- Dear Krishnendu, if you want to know what the grids are (those appearing in the header of the table) check this message from Stefano de Gironcoli: https://lists.quantum-espresso.org/pipermail/developers/2017-November/001783.html The second keyword in that table is "sticks", which concerns with the way the data is distributed among multiple processes in order to perform a parallel FFT. This presentation, again by Prof. de Gironcoli, will explain how that works: https://www.youtube.com/watch?v=YqYdu1aVi-o With these information and the details of your input file (ecutwfc, ecutrho and the lattice) you should be able to roughly predict the number of G-vectors of the various grids of your plane wave expansion. Predicting the number of sticks is slightly more complicated and, in my opinion, it's quite pointless. Best wishes, Pietro --- Pietro Bonfà Università di Parma On 11/29/22 12:56, KRISHNENDU MUKHERJEE wrote: > > How many G-vectors are required to describe a plane-wave ? > > It will be very helpful if I could understand the following part of the > output that I am getting almost in the beginning. > > G-vector sticks info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Sum 6181 3093 885 364637 128843 20341 > > Thank you, > Regards, > > Krishnendu > > ------------------------------------------------------------------------------------------------------------------------------------------ > > Actually, all the coefficients of all the wavefunctions AT A GIVEN K > POINT: there is one wavefunction file per k point. > > Paolo > > On 11/28/22 14:07, Riccardo Piombo uniroma1 via users wrote: >>/So in a single file QE stores ALL the coefficients of ALL the wfcs? />//>/Is >>it correct? />//>//>/Thanks for your help, />//>/Riccardo Piombo />//
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