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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I’m well versed in the theory of PBE0 and HSE06 (having used them in the CRYSTAL code), but to implement in QE (and plane-wave codes in general) is there any additional considerations?</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">As far as I understand, there is currently no pseudopotentials specifically available for HSE/PBE0?</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Can I then simply use my setup for PBE+PAW, with for example this pseudopotential; Fe.pbe-spn-kjpaw_psl.0.2.1.UPF, and add the option: input_dft='HSE' (and optionally set the alpha and screening
parameters)?</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I hope this is not a repeat of a previous question, but the only information I could find was in a 2010 post; http://lists.quantum-espresso.org/pipermail/users/2010-May/016986.html</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;color:black">Kind Regards,</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;color:black">Chris</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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