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<p class="MsoNormal">Dear all,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am currently performing 77Se GIPAW NMR calculations in Quantum ESPRESSO using the Troullier-Martins PBE pseudopotentials generated by Davide Ceresoli (Se.pbe-tm-semi-gipaw-dc.UPF). My calibration slope against experimental chemical shifts
is around -0.57, which I believe reflects the well-known PBE underestimation of the paramagnetic shielding contribution for heavy chalcogenides.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I would like to try PBE0 to improve the slope. Still, before generating new pseudopotentials from scratch, I wanted to ask whether anyone in the community has already generated PBE0-compatible GIPAW pseudopotentials for Se, and/or Al or
P that they would be willing to share.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">If anyone has done this work or knows of a source I may have missed, I would be very grateful to hear from you.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">For context, my systems are small molecular units (Se3, Me2Se, As4Se3, P4Se3) in large supercells, so norm-conserving PPs with GIPAW reconstruction are what I need.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you in advance.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b><span style="color:black;mso-ligatures:none;mso-fareast-language:EN-GB">Cameron Mills
</span></b><span style="mso-ligatures:none;mso-fareast-language:EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;mso-ligatures:none;mso-fareast-language:EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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