<div dir="ltr">Hello all,<div><br></div><div>I am currently trying to perform phonon calculation with DFT-D3 correction. Based on what I read from d3hess.x documentation, I believe I can include dispersion effects on vibrational frequencies by:</div><div><ol><li>Relax / Scf calculation</li><li>run d3hess.x</li><li>run ph.x</li></ol>However, I encounter an error on step2, with the error message being:</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #        28<br>     from pbcgdisp : error #         1<br>     Atom displacement not implemented with the threebody term<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><div><br></div><div>My input file for scf is as follows:</div><div><br></div><div>##########################################################################</div><div>/<br>&SYSTEM<br>   ntyp             = 1<br>   nat              = 2<br>   ibrav            = 0<br>   ecutwfc         = 100<br>   ecutrho         = 400<br>   vdw_corr = 'DFT-D3'<br>/<br>&ELECTRONS<br>   mixing_mode     = 'plain'<br>   mixing_beta     = 0.3<br>/<br>&IONS<br>/<br>&CELL<br>/<br>ATOMIC_SPECIES<br>H 1.008 H.upf<br></div><div><br></div><span class="gmail_signature_prefix"><div><span class="gmail_signature_prefix">CELL_PARAMETERS angstrom<br>5.21657500000000 0.00000000000000 0.00000000000000<br>0.00000000000000 6.04926000000000 0.00000000000000<br>-6.40884630521040 0.00000000000000 36.38325638013446<br></span></div><div>##########################################################################<br></div><div><br></div><div>Can someone advise on what could be the possible error? Thanks!</div>-- </span><br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Best regards,<div><b>Jing Lian Ng</b>, PhD Student</div><div>Wang Material Group</div><div><span style="font-size:14px;font-family:Arial,sans-serif;color:rgb(191,87,0)">The University of Texas at Austin</span><span style="font-size:14px;font-family:Arial,sans-serif"><font color="#333f48"> | </font><a href="http://che.utexas.edu" target="_blank"><font color="#0b5394">McKetta Department of Chemical Engineering</font></a><font color="#333f48"> | </font><a href="https://wangmaterialsgroup.com/" title="https://wangmaterialsgroup.com/" style="margin-top:0px;margin-bottom:0px" target="_blank"><font color="#0b5394">Wang Materials Group</font></a></span><br></div></div></div></div></div>