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Dear Hong Tang,</div>
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Is it possible to do the phonon dispersion calculations with PBE+SOC+U in QE?</div>
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This cannot be done using the ph.x code because it is not implemented</div>
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This can be done using Phonopy on top of PBE+SOC+U forces computed using pw.x (use the latest version of QE 7.3 or 7.3.1)</div>
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If I want to do with phonopy for finite displacement, then both qe7.0 qe7.2 cannot calculate forces on atoms with PBE+SOC+U.</div>
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This can be done using the latest version of QE</div>
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Can I do DFPT in QE for this? I tried to do scf with PBE+SOC+U,in which lda_plus_u_kind=1. However, both qe7.0and qe7.2 ran errors when doing ph.x. </div>
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No, this is not implemented</div>
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With qe7.2, I do scf with PBE+SOC+U and with " HUBBARD (atomic) </div>
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U Ti-3d 4.45D0</div>
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however, the out file shows " Atomic wfc used for Hubbard projectors are orthogonalized ", it is strange. I used full relativistic pseudopotentials.</div>
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This is strange. Please try the latest version of QE and share the files if you still have a problem</div>
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Can I do " HUBBARD (atomic) " in qe7.2 with PBE+SOC+U?</div>
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Yes. But try the latest version</div>
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<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">If I can do " HUBBARD (atomic) " in qe7.2 with PBE+SOC+U, then, can I proceed to do ph.x after it? <br>
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No, because DFPT+SOC+U is currently not implemented.</div>
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HTH</div>
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Greetings,</div>
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Iurii</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> developers <developers-bounces@lists.quantum-espresso.org> on behalf of Hong Tang <tanghong992@gmail.com><br>
<b>Sent:</b> Saturday, April 20, 2024 00:54<br>
<b>To:</b> developers@lists.quantum-espresso.org <developers@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-developers] QE phonon dispersion calculation with PBE+SOC+U</font>
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<div dir="ltr">Dear QE team,
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<div>Is it possible to do the phonon dispersion calculations with PBE+SOC+U in QE? </div>
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<div>I tried some calculations. It looks that:</div>
<div>1. If I want to do with phonopy for finite displacement, then both qe7.0 qe7.2 cannot calculate forces on atoms with PBE+SOC+U.</div>
<div>2. Can I do DFPT in QE for this? I tried to do scf with PBE+SOC+U,in which lda_plus_u_kind=1. However, both qe7.0and qe7.2 ran errors when doing ph.x. </div>
<div>3. With qe7.2, I do scf with PBE+SOC+U and with " </div>
<div>
<div>HUBBARD (atomic) </div>
<div>U Ti-3d 4.45D0 </div>
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<div> "</div>
<div>however, the out file shows " Atomic wfc used for Hubbard projectors are orthogonalized ", it is strange. I used full relativistic pseudopotentials. </div>
<div>Can I do " HUBBARD (atomic) " in qe7.2 with PBE+SOC+U? </div>
<div><br>
</div>
<div>If I can do " HUBBARD (atomic) " in qe7.2 with PBE+SOC+U, then, can I proceed to do ph.x after it? </div>
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<div>Please help!<br>
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<div>Best,<br>
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<div>Hong Tang</div>
<div>Researcher </div>
<div>Tulane University</div>
<div>New Orleans</div>
<div>USA</div>
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