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<p>OK, at least the different sizes were probably a problem on my side - I was using the dev version of wfck2r with the rest in an older version. Using only the dev version I have the binary file being approximately 2.7 times bigger which can be explained - I
guess - with the missing second component. But I'm still not sure whether I can simply integrate <psi_a|psi_b> and expect something useful if both wave functions are from different calculations...<br>
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<pre class="moz-signature" cols="72"><font size="3">--<br>Dr. rer. nat. Thomas Brumme<br>Theoretical chemistry<br>TU Dresden - BAR / II49<br>Helmholtzstr. 18<br>01069 Dresden<br><br>Tel: +49 (0)351 463 40844<br><br><font color="000000">email: thomas.brumme@tu-dresden.de</font></font><br></pre>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>Von:</b> users <users-bounces@lists.quantum-espresso.org> im Auftrag von Thomas Brumme <thomas.brumme@tu-dresden.de><br>
<b>Gesendet:</b> Montag, 2. November 2020 15:21<br>
<b>An:</b> users@lists.quantum-espresso.org<br>
<b>Betreff:</b> [QE-users] wfck2r.x</font>
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<p>Dear all,<br>
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<p>I want to calculate wave function overlaps in order to extract some parameters for a collaborator.<br>
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<p>Since I want the overlap in a heterostructure of 2 monolayers for the wave functions of the single layers (i.e., I need 3 calculations), the easiest solution would be to look at the changes in the projection on the atomic states using projwfc. Yet, this
local basis is not complete and I would like to know how "much" is missing.<br>
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<p>I found the wfck2r.f90 code. Yet, I think there are several problems with using this and maybe someone can comment. I think I once read that one cannot easily compare the wave functions between different calculation because of an<span style="font-size:14pt"> arbitrary
phase shift.</span><span style="font-size:14pt"> Is this correct</span><span style="font-size:14pt">? Because if I can't do this, then I don't even need
</span><span style="font-size:14pt">to consider using the code. If I can do it, then am I right,</span><span style="font-size:14pt"> that the wfck2r code does not include t</span><span style="font-size:14pt">he SOC case for output in octave format</span><span style="font-size:14pt">?
Because in line 248, only pol=1 is used... Another problem I noticed is a huge difference in sizes of the octave output and the binary output. The octave output was in my test case about 68 MB while the binary file was 6 GB.</span></p>
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<p>Kind regards<br>
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<p>Thomas<br>
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<pre class="moz-signature" cols="72"><font size="3">--<br>Dr. rer. nat. Thomas Brumme<br>Theoretical chemistry<br>TU Dresden - BAR / II49<br>Helmholtzstr. 18<br>01069 Dresden<br><br>Tel: +49 (0)351 463 40844<br><br><font color="000000">email: thomas.brumme@tu-dresden.de</font></font><br></pre>
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