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Hi Shubham,</div>
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Thank you very much for your reply. Below is my input file for ph.x.</div>
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----------------------------------------------</div>
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Normal modes for ttc</div>
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&inputph</div>
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tr2_ph=1.0d-18,</div>
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prefix='ttc',</div>
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amass(1)=32.070,</div>
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amass(2)=14.007,</div>
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amass(3)=12.010,</div>
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outdir='./tmp'</div>
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epsil=.true.,</div>
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trans=.true.,</div>
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lraman=.true.,</div>
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asr=.true.</div>
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fildyn='dmat.ttc'</div>
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/</div>
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0.0 0.0 0.0</div>
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----------------------------------------</div>
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Weilun Tang</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Shubham Patel <spatelphy@iitkgp.ac.in><br>
<b>Sent:</b> Saturday, November 1, 2025 3:42 AM<br>
<b>To:</b> Tang, Weilun [M S E] <weilunt@iastate.edu>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Acoustic Sum Rule Frequency Question</font>
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Hi Weilum, <br>
<br>
I don't have the answer for your question exactly, but could you also share your full elph.in file?<br>
<br>
Thanks,<br>
Shubham<br>
<br>
<hr id="x_zwchr" data-marker="">
<div data-marker=""><b>From: </b>"Tang, Weilun [M S E] via users" <users@lists.quantum-espresso.org><br>
<b>To: </b>"users" <users@lists.quantum-espresso.org><br>
<b>Sent: </b>Friday, October 31, 2025 11:55:28 PM<br>
<b>Subject: </b>[QE-users] Acoustic Sum Rule Frequency Question<br>
</div>
<br>
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<div class="x_elementToProof" style="">Dear Quantum Espresso users,</div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style="">I made a phonon calculation for an isolated molecule using acoustic sum rule
<b>asr='zero-dim'. </b>Then, I compared the phonon modes before and after applying the acoustic sum rule. I noticed that there is a mode that has a huge change in frequency, as shown below. More specifically, the
<b>441.1 cm-1</b> mode seems to be shifted to <b>115.30 cm-1 </b>after applying the acoustic sum rule. Is this normal? </div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style="">For this calculation, I used lower threshold: forc_conv_thr = 1.0D-6, etot_conv_thr = 1.0D-6, conv_thr = 1.D-14 for pw.x. And for phx, I use tr2_ph=1.0d-18. </div>
<div class="x_elementToProof" style="">-------------------------------------------------------------</div>
<div class="x_elementToProof" style="">Below is phonon modes from ph.x: </div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style=""> Mode symmetry, D_3h (-62m) point group:</div>
<div class="x_elementToProof" style=""> </div>
<div class="x_elementToProof" style=""> freq ( 1- 1) = -27.8 [cm-1] --> A'_2</div>
<div class="x_elementToProof" style=""> freq ( 2- 3) = 65.6 [cm-1] --> E'' R</div>
<div class="x_elementToProof" style=""> freq ( 4- 4) = 103.9 [cm-1] --> A''2 I</div>
<div class="x_elementToProof" style=""> freq ( 5- 6) = 120.4 [cm-1] --> E'' R</div>
<div class="x_elementToProof" style=""> freq ( 7- 8) = 146.2 [cm-1] --> E' I+R</div>
<div class="x_elementToProof" style=""> freq ( 9- 10) = 188.8 [cm-1] --> E' I+R</div>
<div class="x_elementToProof" style=""> freq ( 11- 11) = 367.1 [cm-1] --> A'_1 R</div>
<div class="x_elementToProof" style=""> freq ( 12- 13) = 430.7 [cm-1] --> E' I+R</div>
<div class="x_elementToProof" style=""> freq ( 14- 14) = 441.1 [cm-1] --> A''2 I</div>
<div class="x_elementToProof" style=""> freq ( 15- 15) = 461.4 [cm-1] --> A'_2</div>
<div class="x_elementToProof" style=""> freq ( 16- 17) = 631.9 [cm-1] --> E'' R</div>
<div class="x_elementToProof" style=""> freq ( 18- 18) = 776.4 [cm-1] --> A''2 I</div>
<div class="x_elementToProof" style=""> freq ( 19- 20) = 801.0 [cm-1] --> E' I+R</div>
<div class="x_elementToProof" style=""> freq ( 21- 21) = 907.1 [cm-1] --> A'_1 R</div>
<div class="x_elementToProof" style=""> freq ( 22- 22) = 1101.1 [cm-1] --> A'_2</div>
<div class="x_elementToProof" style=""> freq ( 23- 24) = 1150.0 [cm-1] --> E' I+R</div>
<div class="x_elementToProof" style=""> freq ( 25- 25) = 1189.0 [cm-1] --> A'_1 R</div>
<div class="x_elementToProof" style=""> freq ( 26- 27) = 1337.2 [cm-1] --> E' I+R</div>
<div class="x_elementToProof" style="">----------------------------------------------------------------</div>
<div class="x_elementToProof" style="">Below is output from dynmat.x</div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style=""> Reading Dynamical Matrix from file dmat.ttc</div>
<div class="x_elementToProof" style=""> ...Force constants read</div>
<div class="x_elementToProof" style=""> ...epsilon and Z* read</div>
<div class="x_elementToProof" style=""> ...Raman cross sections read</div>
<div class="x_elementToProof" style=""> Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 1.029894E+00</div>
<div class="x_elementToProof" style=""> Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 2.701556E-01</div>
<div class="x_elementToProof" style=""> A direction for q was not specified:TO-LO splitting will be absent</div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style=""> Polarizability (A^3 units)</div>
<div class="x_elementToProof" style=""> multiply by 0.759092 for Clausius-Mossotti correction</div>
<div class="x_elementToProof" style=""> 262.517180 -0.000000 -0.000000</div>
<div class="x_elementToProof" style=""> -0.000000 262.517180 -0.000000</div>
<div class="x_elementToProof" style=""> 0.000000 0.000000 57.305445</div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style=""> IR activities are in (D/A)^2/amu units</div>
<div class="x_elementToProof" style=""> Raman activities are in A^4/amu units</div>
<div class="x_elementToProof" style=""> multiply Raman by 0.576221 for Clausius-Mossotti correction</div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style=""># mode [cm-1] [THz] IR Raman depol.fact</div>
<div class="x_elementToProof" style=""> 1 -0.00 -0.0000 0.0000 16.3234 0.7500</div>
<div class="x_elementToProof" style=""> 2 -0.00 -0.0000 0.0000 3355.0146 0.7500</div>
<div class="x_elementToProof" style=""> 3 -0.00 -0.0000 0.0000 1478.4689 0.7500</div>
<div class="x_elementToProof" style=""> 4 0.00 0.0000 0.0000 285.5435 0.7500</div>
<div class="x_elementToProof" style=""> 5 0.00 0.0000 0.0000 873.4000 0.7500</div>
<div class="x_elementToProof" style=""> 6 0.00 0.0000 0.0000 1623.8289 0.7500</div>
<div class="x_elementToProof" style=""> 7 73.38 2.1998 0.0000 696.8190 0.7500</div>
<div class="x_elementToProof" style=""> 8 73.38 2.1998 0.0000 696.8152 0.7500</div>
<div class="x_elementToProof" style=""> 9 115.30 3.4567 0.2787 0.0000 0.7500</div>
<div class="x_elementToProof" style=""> 10 177.24 5.3134 1.7092 44473.2909 0.7500</div>
<div class="x_elementToProof" style=""> 11 177.24 5.3134 1.7092 44473.2914 0.7500</div>
<div class="x_elementToProof" style=""> 12 367.09 11.0050 0.0000 11288132.4685 0.1106</div>
<div class="x_elementToProof" style=""> 13 436.75 13.0934 0.2992 3721.4221 0.7500</div>
<div class="x_elementToProof" style=""> 14 436.75 13.0934 0.2992 3721.4231 0.7500</div>
<div class="x_elementToProof" style=""> 15 462.38 13.8617 0.0000 0.0004 0.7500</div>
<div class="x_elementToProof" style=""> 16 631.59 18.9347 0.0000 13677.2759 0.7500</div>
<div class="x_elementToProof" style=""> 17 631.59 18.9347 0.0000 13677.2842 0.7500</div>
<div class="x_elementToProof" style=""> 18 778.46 23.3377 0.0792 0.0000 0.7500</div>
<div class="x_elementToProof" style=""> 19 802.57 24.0605 12.9665 1800840.5786 0.7500</div>
<div class="x_elementToProof" style=""> 20 802.57 24.0605 12.9665 1800840.5109 0.7500</div>
<div class="x_elementToProof" style=""> 21 907.11 27.1945 0.0000 8355726.6168 0.1191</div>
<div class="x_elementToProof" style=""> 22 1101.10 33.0101 0.0000 0.0000 0.7500</div>
<div class="x_elementToProof" style=""> 23 1150.13 34.4801 26.2055 16251271.1703 0.7500</div>
<div class="x_elementToProof" style=""> 24 1150.13 34.4801 26.2055 16251270.4526 0.7500</div>
<div class="x_elementToProof" style=""> 25 1189.02 35.6458 0.0000 16979.5440 0.2674</div>
<div class="x_elementToProof" style=""> 26 1337.59 40.1000 27.2231 16068754.7864 0.7500</div>
<div class="x_elementToProof" style=""> 27 1337.59 40.1000 27.2231 16068754.1344 0.7500</div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style="">--------------------------------------------------------------------------------------------------------</div>
<div class="x_elementToProof" style="">Below is my input file for pw.x </div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style="">&CONTROL</div>
<div class="x_elementToProof" style=""> calculation = "scf",</div>
<div class="x_elementToProof" style=""> prefix = "ttc",</div>
<div class="x_elementToProof" style=""> pseudo_dir = "/home/weilunt/pseudopotential/norm_conserving/pz",</div>
<div class="x_elementToProof" style=""> outdir = "./tmp",</div>
<div class="x_elementToProof" style=""> forc_conv_thr = 1.0D-6,</div>
<div class="x_elementToProof" style=""> etot_conv_thr = 1.0D-6,</div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style="">/</div>
<div class="x_elementToProof" style="">&SYSTEM</div>
<div class="x_elementToProof" style=""> assume_isolated = 'martyna-tuckerman',</div>
<div class="x_elementToProof" style=""> ibrav = 4,</div>
<div class="x_elementToProof" style=""> A = 17.2,</div>
<div class="x_elementToProof" style=""> C = 10,</div>
<div class="x_elementToProof" style=""> nat = 9,</div>
<div class="x_elementToProof" style=""> ntyp = 3,</div>
<div class="x_elementToProof" style=""> ecutwfc = 80.D0, !better 120</div>
<div class="x_elementToProof" style=""> tot_charge = -3,</div>
<div class="x_elementToProof" style=""> occupations = 'fixed',</div>
<div class="x_elementToProof" style="">/</div>
<div class="x_elementToProof" style="">&ELECTRONS</div>
<div class="x_elementToProof" style=""> conv_thr = 1.D-14,</div>
<div class="x_elementToProof" style=""> mixing_beta = 0.7,</div>
<div class="x_elementToProof" style=""> electron_maxstep = 200,</div>
<div class="x_elementToProof" style="">/</div>
<div class="x_elementToProof" style="">&IONS</div>
<div class="x_elementToProof" style="">/</div>
<div class="x_elementToProof" style="">ATOMIC_SPECIES</div>
<div class="x_elementToProof" style=""> S 32.070 S.pz-hgh.UPF</div>
<div class="x_elementToProof" style=""> N 14.007 N.pz-hgh.UPF</div>
<div class="x_elementToProof" style=""> C 12.010 C.pz-hgh.UPF</div>
<div class="x_elementToProof" style="">ATOMIC_POSITIONS (angstrom)</div>
<div class="x_elementToProof" style="">S 0.0000000000 -3.0749791762 -0.0000000000</div>
<div class="x_elementToProof" style="">S -2.6627598154 1.5374395881 -0.0000000000</div>
<div class="x_elementToProof" style="">S 2.6627598154 1.5374395881 0.0000000000</div>
<div class="x_elementToProof" style="">N 1.1913527585 -0.6879250817 -0.0000000000</div>
<div class="x_elementToProof" style="">N -1.1913527585 -0.6879250817 0.0000000000</div>
<div class="x_elementToProof" style="">N 0.0000000000 1.3757501635 0.0000000000</div>
<div class="x_elementToProof" style="">C 0.0000000000 -1.3240902237 -0.0000000000</div>
<div class="x_elementToProof" style="">C -1.1466139383 0.6620951119 0.0000000000</div>
<div class="x_elementToProof" style="">C 1.1466139383 0.6620951119 0.0000000000</div>
<div class="x_elementToProof" style="">K_POINTS (automatic)</div>
<div class="x_elementToProof" style="">1 1 1 0 0 0</div>
<div class="x_elementToProof" style="">-----------------------------------------------------------------------------------------</div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style="">Thank you for your time and your help in advance,</div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style="">Weilun Tang</div>
<div class="x_elementToProof" style=""><br>
</div>
<div class="x_elementToProof" style=""><br>
</div>
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