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For EPW calculations, I generally use the lifc tag (see EPW documentation) which utilizes the force constants generated by the q2r.x. The EPW phonon dispersion then will match that of matdyn.x.
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<div>Best,</div>
<div>Vahid</div>
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</div>
<div>
<div>Vahid Askarpour</div>
<div>Department of Physics and Atmospheric Science</div>
<div>Dalhousie University</div>
<div>Halifax, Canada</div>
<div><br>
<blockquote type="cite">
<div>On Nov 5, 2025, at 4:25 AM, sally issa <sally.issa1@outlook.com> wrote:</div>
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<span style="font-weight: bold; font-size: 12px;">CAUTION:</span><span class="Apple-converted-space"> </span>The Sender of this email is not from within Dalhousie.</div>
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<div class="elementToProof" style="margin-top: 1em; margin-bottom: 1em; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
Dear Quantum ESPRESSO Team,</div>
<div class="elementToProof" style="margin-top: 1em; margin-bottom: 1em; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
I am performing phonon and EPW calculations for monolayer MoS2 using Quantum ESPRESSO and EPW. After applying the acoustic sum rule (ASR), the phonon dispersion from<span class="Apple-converted-space"> </span><code>matdyn.x</code> looks correct and physically
consistent.</div>
<div class="elementToProof" style="margin-top: 1em; margin-bottom: 1em; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
However, when comparing these results with the phonon frequencies interpolated in EPW, I observe a<span class="Apple-converted-space"> </span><b>negative frequency near the Gamma point</b> that does not appear in the<span class="Apple-converted-space"> </span><code>matdyn.x</code> results.</div>
<div class="elementToProof" style="margin-top: 1em; margin-bottom: 1em; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
Could you please advise what might cause this discrepancy and how I can improve the simulation to achieve better agreement between the two?</div>
<div class="elementToProof" style="margin-top: 1em; margin-bottom: 1em; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
Attached are my input files for the<span class="Apple-converted-space"> </span><code>ph.x</code>,<span class="Apple-converted-space"> </span><code>matdyn.x</code>, and<span class="Apple-converted-space"> </span><code>epw.x</code> runs for reference.</div>
<div class="elementToProof" style="margin-top: 1em; margin-bottom: 1em; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
Thank you for your time and your support.</div>
<div class="elementToProof" style="margin-top: 1em; margin-bottom: 1em; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
Kind regards,</div>
<div class="elementToProof" style="margin-top: 1em; margin-bottom: 1em; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
Sally Issa</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<b><u>Q2r.in: </u></b></div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
&input</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
fildyn = '/scratch/MoS2/phonons/MoS2.dyn',</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
zasr = 'crystal',</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
flfrc = './MoS2.espresso.ifc2'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
write_lr = .true.</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
loto_2d=.true.</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
/</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<b><u>Ph.in: </u></b></div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
&inputph</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
prefix = 'MoS2',</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
amass(1) = 95.95,</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
amass(2) = 32.065,</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
outdir = '/scratch/MoS2/phonons/ph661-input'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
fildyn = '/scratch/MoS2/phonons/MoS2.dyn'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
ldisp = .true.,</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
recover = .true.,</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
epsil = .true. </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
fildvscf = 'dvscf',</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
nq1=6,</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
nq2=6,</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
nq3=1,</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
tr2_ph = 1.0d-13</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
/</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<b><u>Epw.in: </u></b></div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<b><u><br>
</u></b></div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
&inputepw</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
prefix = 'MoS2'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
outdir = '/scratch/MoS2/epw/epw_dir_q661_k18181/'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
amass(1) = 95.95 ! Mo</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
amass(2) = 32.065 ! S</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
elph = .true. </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
kmaps = .false. </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
epbwrite = .true. </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
epbread = .false.</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
!ephwrite = .true. </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
epwwrite = .true. </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
epwread = .false. </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
etf_mem = 1 </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
! polar/2D long-range treatment </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
lpolar = .true.</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
system_2d = .true. ! v5.3 accepts logical; (string choices arrive later)</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
asr_typ = 'crystal'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
!band subspace / excluded bands for Wannierization</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
nbndsub = 11</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
bands_skipped = 'exclude_bands = 1:6' ! exclude first 6 bands from wannierization</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
! internal wannierization (uses libwannier90)</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wannierize = .true.</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
num_iter = 1000</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
dis_win_min = -10</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
dis_win_max = 4</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
dis_froz_min= -10</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
dis_froz_max= 3</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
proj(1) = 'Mo:d'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
proj(2) = 'S:p'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
! pass-through to wannier90 via wdata</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wdata(1) = 'bands_plot = .true.'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wdata(2) = 'begin kpoint_path'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wdata(3) = 'G 0.000 0.000 0.000 K 0.333333333 0.333333333 0.0000000'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wdata(4) = 'K 0.333333333 0.333333333 0.0000000 M 0.5 0.0 0.000000'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wdata(5) = 'M 0.5 0.0 0.000000 G 0.0 0.0 0.0'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wdata(6) = 'end kpoint_path'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wdata(7) = 'bands_plot_format = gnuplot'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wdata(8) = 'guiding_centres = .true.'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wdata(9) = 'kmesh_tol = 1.0e-6'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
wdata(10) = 'search_shells = 40'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
iverbosity = 0</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
!self-energies / Eliashberg off</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
elecselfen = .false.</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
phonselfen = .false.</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
a2f = .false.</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
!Fermi level control</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
efermi_read = .true.</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
fermi_energy= -1.7901 ! eV</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
!plotting along paths (EPW will read filkf/filqf when band_plot=.true.)</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
band_plot = .true.</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
dvscf_dir = '/scratch/MoS2/phonons/ph661-input/save'</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
filkf = './highsymkpts.txt' </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
filqf = './highsymkpts.txt' </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
nk1 = 18 </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
nk2 = 18 </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
nk3 = 1</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
nq1 = 6 </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
nq2 = 6 </div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
nq3 = 1</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">
/</div>
</div>
<span id="cid:37CB6964-40F4-42C3-BE60-897D155808DF"><matdyn.in></span><span id="cid:FAC77ED8-2383-441E-8030-ABC7D3A211B2"><disp_qeandelphbolt.png></span><span id="cid:FD10D8A9-8AFB-41C8-998E-E37EAC696285"><disp.pdf></span><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">_______________________________________________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
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ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">www.max-centre.eu</a><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">)</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">users
mailing list<span class="Apple-converted-space"> </span></span><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">users@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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