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<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">Hello<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">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
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">projection of the wave-function to the atomic orbital. In quantum-espresso this is done with the program projwfc.x
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<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">So normal DOS is
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"></span></span><img width="438" height="92" style="width:4.5625in;height:.9583in" id="Picture_x0020_3" src="cid:image001.png@01D9055B.40F9B610"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">The projected density of states is
<o:p></o:p></span></span></p>
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<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">Hope this helps
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">Best regards, Pietro
<o:p></o:p></span></span></p>
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<p class="MsoNormal" style="border:none;padding:0in"><b>From: </b><a href="mailto:krishnendu@nmlindia.org">KRISHNENDU MUKHERJEE</a><br>
<b>Sent: </b>Wednesday, November 30, 2022 11:23 AM<br>
<b>To: </b><a href="mailto:users@lists.quantum-espresso.org">users</a><br>
<b>Subject: </b>[QE-users] Parallelization and Input/Output of wfc in QE</p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">Dear Dr. Pietro,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"> 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. <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">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?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">Thank you,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">Best regards,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">Krishnendu<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">-------------------------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">Dear Krishnendu,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">if you want to know what the grids are (those appearing in the header of<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">the table) check this message from Stefano de Gironcoli:<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">https://lists.quantum-espresso.org/pipermail/developers/2017-November/001783.html<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">The second keyword in that table is "sticks", which concerns with the<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">way the data is distributed among multiple processes in order to perform<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">a parallel FFT. This presentation, again by Prof. de Gironcoli, will<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">explain how that works:<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">https://www.youtube.com/watch?v=YqYdu1aVi-o<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">With these information and the details of your input file (ecutwfc,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">ecutrho and the lattice) you should be able to roughly predict the<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">number of G-vectors of the various grids of your plane wave expansion.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">Predicting the number of sticks is slightly more complicated and, in my<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">opinion, it's quite pointless.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">Best wishes,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">Pietro<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">---<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">Pietro Bonfą<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">Universitą di Parma<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">On 11/29/22 12:56, KRISHNENDU MUKHERJEE wrote:<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> How many G-vectors are required to describe a plane-wave ?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> It will be very helpful if I could understand the following part of the<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> output that I am getting almost in the beginning.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> G-vector sticks info<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> --------------------<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> sticks: dense smooth PW G-vecs: dense smooth PW<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> Sum 6181 3093 885 364637 128843 20341<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> Thank you,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> Regards,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> Krishnendu<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> ------------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> Actually, all the coefficients of all the wavefunctions AT A GIVEN K<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> POINT: there is one wavefunction file per k point.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> Paolo<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">> On 11/28/22 14:07, Riccardo Piombo uniroma1 via users wrote:<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Arial",sans-serif">>>/So in a single file QE stores ALL the coefficients of ALL the wfcs? />//>/Is it correct? />//>//>/Thanks for your help, />//>/Riccardo Piombo />//<o:p></o:p></span></p>
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