<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div><style style="display:none;"> P {margin-top:0;margin-bottom:0;} </style></div><div>Dear Sayandeep,</div><div><br data-mce-bogus="1"></div><div>What this message means is that phonons with DFT-D3 correction is not implemented in QE.</div><div>I do not know whether this has been implemented in the latest version. May be the developers can comment.</div><div>If it is not implemented, you cannot compute the phonons with DFPT.</div><div><br data-mce-bogus="1"></div><div>However, you can use the finite displacement/frozen phonon method to compute the phonons.</div><div>Hope this helps.</div><div><br data-mce-bogus="1"></div><div>With regards,</div><div>Prasenjit</div><div>IISER Pune</div><div><br></div><hr id="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>From: </b>"Sayandeep GHOSH" <Sayandeep.GHOSH@umons.ac.be><br><b>To: </b>"users" <users@lists.quantum-espresso.org><br><b>Sent: </b>Tuesday, August 13, 2024 8:12:32 PM<br><b>Subject: </b>[QE-users] Error in Phonon calculation while considering DFT-D3 corrections<br></div><div><br></div><div data-marker="__QUOTED_TEXT__">
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Hello all, </div>
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Currently I was trying to calculate the phonon for kagome materials. Hence, I have to consider the DFT-D3 correction. </div>
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>From what I've gathered from the d3hess.x documentation, the process to include dispersion effects on vibrational frequencies should be as follows:</div>
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Perform a relaxation or SCF calculation.</li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Run d3hess.x.</li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Run ph.x.</li></ol>
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However, I was getting the following error in the second step. The error message is as follows:</div>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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task # 12</div>
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from pbcgdisp : error # 1</div>
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Atom displacement not implemented with the threebody term</div>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<br>
</div>
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I incorporated the changes which was discussed in the following </div>
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<a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44417.html" id="OWAdeb6f7b8-c969-1c50-1cb0-1c1621633413" class="OWAAutoLink" target="_blank">Re: [QE-users] Phonon calculation with DFT-D3 correction (mail-archive.com)</a></div>
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<br>
</div>
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Please find the input for scf calculation (scf.in)</div>
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<br>
</div>
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&CONTROL</div>
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calculation = 'scf',</div>
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restart_mode = 'from_scratch'</div>
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prefix = 'CVS',</div>
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outdir = './output',</div>
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verbosity = 'high'</div>
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tstress = .true.</div>
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tprnfor = .true.</div>
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etot_conv_thr = 1.0D-12</div>
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forc_conv_thr = 1.0D-7</div>
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<br>
</div>
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/</div>
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&SYSTEM</div>
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ibrav = 4</div>
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celldm(1) = 10.636266035055442</div>
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celldm(3) = 1.66503783444</div>
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nat = 9</div>
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ntyp = 3</div>
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ecutwfc = 37</div>
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ecutrho = 148</div>
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occupations = 'smearing',</div>
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smearing = 'gaussian',</div>
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degauss = 0.0015,</div>
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vdw_corr = 'grimme-d3',</div>
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dftd3_threebody = .false.</div>
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/</div>
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&ELECTRONS</div>
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electron_maxstep = 200</div>
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conv_thr = 1.D-6</div>
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/</div>
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</div>
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ATOMIC_SPECIES</div>
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<br>
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ATOMIC_POSITIONS (crystal)</div>
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Cs -0.0000000000 0.0000000000 0.5000000000</div>
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V 0.5000000000 0.0000000000 -0.0000000000</div>
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V -0.0000000000 0.5000000000 0.0000000000</div>
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V 0.5000000000 0.5000000000 0.0000000000</div>
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Sb 0.6666666870 0.3333333430 0.7485578106</div>
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Sb 0.3333333130 0.6666666270 0.2514421894</div>
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Sb 0.3333333130 0.6666666270 0.7485578106</div>
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Sb 0.6666666870 0.3333333430 0.2514421894</div>
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Sb -0.0000000000 0.0000000000 0.0000000000</div>
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K_POINTS automatic</div>
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9 9 4 0 0 0<br>
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######################################################</div>
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And the input file for d3hess.x (d3hess.in)</div>
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&INPUT</div>
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prefix = 'CVS',</div>
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outdir = './output',</div>
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filhess = 'CVS.hess',</div>
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step = 1.0d-3</div>
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/</div>
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###########################################################</div>
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<br>
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Could anyone help me figure out this error?</div>
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Thanks in advance.</div>
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<br>
</div>
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Regards,</div>
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Sayandeep Ghosh</div>
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Laboratory for Chemistry of Novel Materials, Materials Research Institute, </div>
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Université de Mons - UMONS</div>
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Place du Parc, 20, B-7000 MONS (Belgium)</div>
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<br>
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