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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Dear Giovanni,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Thank you for your explanation. Yes, I think for the number of KS states, you are right, as the spin-orbit coupled states are twice the non-spin-orbit coupled states. But I am going
to focus on just one of these states and calculate the wave function using the information in the .hdf5 file and equation
</span><span lang="EN-US">psi = sigma (C_real + i C_imag) * exp(iG.r)</span><span lang="EN-US" style="mso-fareast-language:EN-US">, which I know I must change a little bit because of the two-component spinor.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">My question is, is it right to say for every single
</span><span lang="EN-US">'Miller Indices' in the </span><span lang="EN-US" style="mso-fareast-language:EN-US">.hdf5,</span><span lang="EN-US"> we have four complex 'evc'? If so, how should we write the vector to form the desired wave function? Is it a vector
with two complex components like this: (c_1 + j c_2 c_3 +j c_4) * exp(iG.r) ,here c_i are the 'evc'.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Unfortunately, I didn’t find the mathematical description for constructing the spinor plane wave in QE, so I would appreciate it if anybody could introduce a reference for it. <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you for your suggestions.<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;text-align:justify">
<span lang="EN-US">Alireza Shabani<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Postdoc researcher,<br>
Denmark Technical University<br>
Copenhagen, Denmark<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US">From:</span></b><span lang="EN-US"> Giovanni Cantele <giovanni.cantele@spin.cnr.it>
<br>
<b>Sent:</b> Monday, December 11, 2023 2:14 PM<br>
<b>To:</b> Alireza Shabani <alsha@dtu.dk>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation<o:p></o:p></span></p>
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<p class="MsoNormal">I'm not expert about HDF5 files, however because you are seeking for wave function coefficients, the answer might be that, as explained for example here<o:p></o:p></p>
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<p class="MsoNormal"><a href="https://www.quantum-espresso.org/Doc/pw_user_guide/node10.html#SECTION00043030000000000000">https://www.quantum-espresso.org/Doc/pw_user_guide/node10.html#SECTION00043030000000000000</a><o:p></o:p></p>
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<p class="MsoNormal">when spin-orbit is turned on the wave functions are two-component spinors.<br>
This also reflect the fact that, with nelec electrons, the ground-state density suffices nelec/2 Kohn-Sham states (using spin degeneracy) in the absence of spin-orbit<o:p></o:p></p>
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<p class="MsoNormal">coupling, whereas including the latter you need to compute (for semiconductors) at least nelec states.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Giovanni<o:p></o:p></p>
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<o:p></o:p></p>
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<p class="MsoNormal"><span style="color:black">-- <br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank"><span style="color:#1155CC">e-mail: giovanni.cantele@spin.cnr.it</span></a><br>
Phone: +39 081 676910<br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank"><span style="color:#1155CC">http://www.researcherid.com/rid/A-1951-2009</span></a><br>
Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" target="_blank"><span style="color:#1155CC">https://sites.google.com/view/giovanni-cantele/home</span></a><o:p></o:p></p>
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<p class="MsoNormal">Il giorno lun 11 dic 2023 alle ore 13:49 Alireza Shabani via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> ha scritto:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;text-align:justify">
<span lang="EN-US">Dear QE users,</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;text-align:justify">
<span lang="EN-US">I am going to calculate the spatial dependency of the wave function from the output HDF5 files from QE (for one specific k-point, such as Gamma). I know that the number 'evc' should be twice the 'Miller Indices' because it includes real and
imaginary coefficients in the wave function: psi = sigma (C_real + i C_imag) * exp(iG.r).
</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;text-align:justify">
<span lang="EN-US">Everything looks fine, and I can calculate the wave function in a normal DFT calculation (I mean without spin-orbit coupling!!). But, when I use spin-orbit coupling, the number of 'evc' in the final .hdf5 file becomes four times the 'Miller
Indices.' For instance, if I have 100 'Miller Indices, ' I will have 400 'evc' which is a bit confusing. Does anybody know how we can interpret it?</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;text-align:justify">
<span lang="EN-US">Thank you for your suggestions.</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;text-align:justify">
<span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;text-align:justify">
<span lang="EN-US">Kind regards,</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;text-align:justify">
<span lang="EN-US">Alireza Shabani</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US">Postdoc researcher,<br>
Denmark Technical University<br>
Copenhagen, Denmark</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-US"> </span><o:p></o:p></p>
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