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<![endif]--> <!--StartFragment--><p class="MsoNormal" style="margin: 0px;" data-mce-style="margin: 0px;"><br data-mce-bogus="1"></p><!--EndFragment--> <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><br data-mce-bogus="1"></div><div>-------------------------------------------------------------------------------------------------------------------------------------------------------</div><div><br data-mce-bogus="1"></div><div><div>Dear Krishnendu,</div><div><br></div><div>if you want to know what the grids are (those appearing in the header of</div><div>the table) check this message from Stefano de Gironcoli:</div><div><br></div><div>https://lists.quantum-espresso.org/pipermail/developers/2017-November/001783.html</div><div><br></div><div>The second keyword in that table is "sticks", which concerns with the</div><div>way the data is distributed among multiple processes in order to perform</div><div>a parallel FFT. This presentation, again by Prof. de Gironcoli, will</div><div>explain how that works:</div><div><br></div><div>https://www.youtube.com/watch?v=YqYdu1aVi-o</div><div><br></div><div>With these information and the details of your input file (ecutwfc,</div><div>ecutrho and the lattice) you should be able to roughly predict the</div><div>number of G-vectors of the various grids of your plane wave expansion.</div><div>Predicting the number of sticks is slightly more complicated and, in my</div><div>opinion, it's quite pointless.</div><div><br></div><div>Best wishes,</div><div>Pietro</div><div><br></div><div>---</div><div><br></div><div>Pietro Bonfà</div><div>Università di Parma</div><div><br></div><div><br></div><div>On 11/29/22 12:56, KRISHNENDU MUKHERJEE wrote:</div><div>></div><div>> How many G-vectors are required to describe a plane-wave ?</div><div>></div><div>> It will be very helpful if I could understand the following part of the</div><div>> output that I am getting almost in the beginning.</div><div>></div><div>> G-vector sticks info</div><div>> --------------------</div><div>> sticks: dense smooth PW G-vecs: dense smooth PW</div><div>> Sum 6181 3093 885 364637 128843 20341</div><div>></div><div>> Thank you,</div><div>> Regards,</div><div>></div><div>> Krishnendu</div><div>></div><div>> ------------------------------------------------------------------------------------------------------------------------------------------</div><div>></div><div>> Actually, all the coefficients of all the wavefunctions AT A GIVEN K</div><div>> POINT: there is one wavefunction file per k point.</div><div>></div><div>> Paolo</div><div>></div><div>> On 11/28/22 14:07, Riccardo Piombo uniroma1 via users wrote:</div><div>>>/So in a single file QE stores ALL the coefficients of ALL the wfcs? />//>/Is it correct? />//>//>/Thanks for your help, />//>/Riccardo Piombo />//</div></div></div><div><div><br data-mce-bogus="1"></div></div><div><br></div><div data-marker="__SIG_PRE__"></div></div>
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