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<p class="MsoNormal" style="text-align:justify"><span lang="EN-US">Dear QE users,<o:p></o:p></span></p>
<p class="MsoNormal" style="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).
<o:p></o:p></span></p>
<p class="MsoNormal" style="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?<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span lang="EN-US">Thank you for your suggestions.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span lang="EN-US">Kind regards,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span lang="EN-US">Alireza Shabani<o:p></o:p></span></p>
<p class="MsoNormal"><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"><o:p> </o:p></span></p>
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