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<div class="moz-cite-prefix">the phonon code evaluates second order
derivatives (dynamical matrices).<br>
this is available for NCPP, USPP and PAW<br>
<br>
the D3 code computes some of the third order derivatives.<br>
it is working for NCPP only as far as I remember.<br>
<br>
forth order derivatives are not computed.<br>
<br>
stefano<br>
<br>
On 20/04/2016 06:34, Sabry Gad Al Hak Moustafa wrote:<br>
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<div><span style="font-size:12.8px">Hi;</span>
<div style="font-size:12.8px"><br>
<div>Was wondering if QE can compute 2nd, 3rd and 4th energy
derivatives in the DFPT framework? If so, is available in
PAW, or just PPs?</div>
<div><br>
</div>
<div>Thanks;</div>
<div>Sabry</div>
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<div dir="ltr"><span>==================================================<span><br>
</span><span>Sabry</span> G. <span>Moustafa</span>,
Ph.D.<br>
Department of Chemical and Biological Engineering<br>
<span>511</span> <span>Furnas</span> <span>Hall</span><br>
University at Buffalo, The State University of New York<br>
Buffalo, NY 14260-4200<br>
716-645-1186 (office)<br>
716-239-8543 (cell)<span
style="border-collapse:separate;border-spacing:0px">
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style="border-collapse:separate;border-spacing:0px">
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<div style="word-wrap:break-word">
<div
style="color:rgb(0,0,0);font-size:12.8px"><span
style="font-size:12.8px">E-mail: </span><a
moz-do-not-send="true"
href="mailto:kofke@buffalo.edu"
style="font-size:12.8px" target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:sabrygad@buffalo.edu">sabrygad@buffalo.edu</a></a></div>
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