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Ad: <a href="https://lists.quantum-espresso.org/pipermail/users/2020-August/045552.html" id="LPlnk740790">https://lists.quantum-espresso.org/pipermail/users/2020-August/045552.html</a></div>
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Dear Paolo,</div>
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ok, rather that mimicking non-QR pseudopotentials, I would prefer newly generated for SHE, based on <a href="https://www.quantum-espresso.org/Doc/pseudo-gen.pdf" id="LPlnk220340">https://www.quantum-espresso.org/Doc/pseudo-gen.pdf</a> .</div>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">SHE's needs both scalar and spinorbit relativity, so I would start from fully relativistic DFT calculations.</span><br>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">Do you have any other advice ? </span><br>
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Miro</div>
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