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Dear all, <br>
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What is the best way to extract the eigenvectors from the output of pw.x? <br>
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I searched the forum for a solution, but most of them rely on the qexml.f90, which is nowhere to be found on my QE installation (I'm using qe-7.1). I also saw a code posted by Prof. Paolo Giannozzi, which is not supposed to be used for anything greater than
simple crystals (<a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38931.html" data-auth="NotApplicable" title="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38931.html" data-loopstyle="link" id="LPlnk365475">linked
here</a>).<br>
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I am simulating 10x10x10 (or larger) supercells of GaN to investigate doping in them. What would be the most robust way of extracting the Hamiltonian and eigenvectors of the Kohn-Sham equation in a human-readable format for such a large input cell size?<br>
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I apologize if the question is too basic, I am not familiar with Fortran yet, so understanding the codes has become a challenge in itself. Any help would be greatly appreciated.<br>
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<div style="color: black; font-size: 12pt;"><b><span style="color: rgb(153, 0, 0); font-family: Arial, Helvetica, sans-serif;">R</span><span style="color: rgb(153, 0, 0); font-family: Arial, Helvetica, sans-serif;">egards,</span></b>
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<div><span style="font-family:Arial,Helvetica,sans-serif"><b>Pratyush Manocha</b></span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif">Graduate Student | M.S. Electrical & Computer Engineering</span><span style="font-family:Arial,Helvetica,sans-serif"><br>
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<div><span style="font-family:Arial,Helvetica,sans-serif"><span style="font-family: Arial, Helvetica, sans-serif; font-weight: normal; background-color: white;">School of Electrical and Computer Engineering</span><br>
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<b><span style="color: rgb(179, 163, 105); font-family: Arial, Helvetica, sans-serif;">Georgia</span></b><span style="font-family:Arial,Helvetica,sans-serif"> Institute of
</span><b><span style="color: rgb(179, 163, 105); font-family: Arial, Helvetica, sans-serif;">Tech</span></b><span style="font-family:Arial,Helvetica,sans-serif">nology</span></div>
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