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Dear Prof. Paolo, <br>
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Thank you for your prompt response. <br>
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I want to extract the Hamiltonian and eigenvectors (not necessarily Kohn-Sham, whatever eigenvectors QE solves for; I am aware that QE solves the Kohn-Sham equation, so I think it outputs the Kohn-Sham eigenvectors, please correct me if I am wrong).
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The reasons for extracting the eigenvectors and the Hamiltonian are multiple. Primarily to calculate a couple of matrix elements for my research project. But I want to extract this data in a human-readable format so that I can get a better understanding of
the QE DFT package as a whole. <br>
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Would the simple_output code provided by you in the post I linked earlier be the best way to go about doing this?
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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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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Monday, March 20, 2023 11:52<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Cc:</b> Manocha, Pratyush <pmanocha@gatech.edu><br>
<b>Subject:</b> Re: [QE-users] Best way to extract eigenvectors from pwscf output?</font>
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<div class="PlainText">On 3/20/23 16:32, Manocha, Pratyush wrote:<br>
<br>
> I also saw a code posted by Prof. Paolo Giannozzi, which is not <br>
> supposed to be used for anything greater than simple crystals <br>
<br>
the first code (simple_output) can be used for large systems as well. It <br>
will produce large files, though. The second code (simple_test) is <br>
provided just as a test: it fills and diagonalizes a matrix containing <br>
the hamiltonian in plane waves. This is possible only for small systems. <br>
QE never fills the hamiltonian matrix.<br>
<br>
> What would be the most robust way of extracting the <br>
> Hamiltonian and eigenvectors of the Kohn-Sham equation in a <br>
> human-readable format for such a large input cell size?<br>
<br>
Once you have Kohn-Sham human-readable eigenvectors, what do you plan to <br>
do: (human-)read all of them?<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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