<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000">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="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><div data-marker=""><style style="display:none">/*<![CDATA[*/P {
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<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
Dear Quantum Espresso users,</div>
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<br>
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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>
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<br>
</div>
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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>
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Below is phonon modes from ph.x: </div>
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<br>
</div>
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Mode symmetry, D_3h (-62m) point group:</div>
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</div>
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freq ( 1- 1) = -27.8 [cm-1] --> A'_2</div>
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freq ( 2- 3) = 65.6 [cm-1] --> E'' R</div>
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freq ( 4- 4) = 103.9 [cm-1] --> A''2 I</div>
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freq ( 5- 6) = 120.4 [cm-1] --> E'' R</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
freq ( 7- 8) = 146.2 [cm-1] --> E' I+R</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
freq ( 9- 10) = 188.8 [cm-1] --> E' I+R</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
freq ( 11- 11) = 367.1 [cm-1] --> A'_1 R</div>
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freq ( 12- 13) = 430.7 [cm-1] --> E' I+R</div>
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freq ( 14- 14) = 441.1 [cm-1] --> A''2 I</div>
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freq ( 15- 15) = 461.4 [cm-1] --> A'_2</div>
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freq ( 16- 17) = 631.9 [cm-1] --> E'' R</div>
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freq ( 18- 18) = 776.4 [cm-1] --> A''2 I</div>
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freq ( 19- 20) = 801.0 [cm-1] --> E' I+R</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
freq ( 21- 21) = 907.1 [cm-1] --> A'_1 R</div>
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freq ( 22- 22) = 1101.1 [cm-1] --> A'_2</div>
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freq ( 23- 24) = 1150.0 [cm-1] --> E' I+R</div>
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freq ( 25- 25) = 1189.0 [cm-1] --> A'_1 R</div>
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freq ( 26- 27) = 1337.2 [cm-1] --> E' I+R</div>
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----------------------------------------------------------------</div>
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Below is output from dynmat.x</div>
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<br>
</div>
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Reading Dynamical Matrix from file dmat.ttc</div>
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...Force constants read</div>
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...epsilon and Z* read</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
...Raman cross sections read</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 1.029894E+00</div>
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Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 2.701556E-01</div>
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A direction for q was not specified:TO-LO splitting will be absent</div>
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<br>
</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
Polarizability (A^3 units)</div>
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multiply by 0.759092 for Clausius-Mossotti correction</div>
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262.517180 -0.000000 -0.000000</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
-0.000000 262.517180 -0.000000</div>
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0.000000 0.000000 57.305445</div>
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<br>
</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
IR activities are in (D/A)^2/amu units</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
Raman activities are in A^4/amu units</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
multiply Raman by 0.576221 for Clausius-Mossotti correction</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
<br>
</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
# mode [cm-1] [THz] IR Raman depol.fact</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
1 -0.00 -0.0000 0.0000 16.3234 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
2 -0.00 -0.0000 0.0000 3355.0146 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
3 -0.00 -0.0000 0.0000 1478.4689 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
4 0.00 0.0000 0.0000 285.5435 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
5 0.00 0.0000 0.0000 873.4000 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
6 0.00 0.0000 0.0000 1623.8289 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
7 73.38 2.1998 0.0000 696.8190 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
8 73.38 2.1998 0.0000 696.8152 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
9 115.30 3.4567 0.2787 0.0000 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
10 177.24 5.3134 1.7092 44473.2909 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
11 177.24 5.3134 1.7092 44473.2914 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
12 367.09 11.0050 0.0000 11288132.4685 0.1106</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
13 436.75 13.0934 0.2992 3721.4221 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
14 436.75 13.0934 0.2992 3721.4231 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
15 462.38 13.8617 0.0000 0.0004 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
16 631.59 18.9347 0.0000 13677.2759 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
17 631.59 18.9347 0.0000 13677.2842 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
18 778.46 23.3377 0.0792 0.0000 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
19 802.57 24.0605 12.9665 1800840.5786 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
20 802.57 24.0605 12.9665 1800840.5109 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
21 907.11 27.1945 0.0000 8355726.6168 0.1191</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
22 1101.10 33.0101 0.0000 0.0000 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
23 1150.13 34.4801 26.2055 16251271.1703 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
24 1150.13 34.4801 26.2055 16251270.4526 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
25 1189.02 35.6458 0.0000 16979.5440 0.2674</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
26 1337.59 40.1000 27.2231 16068754.7864 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
27 1337.59 40.1000 27.2231 16068754.1344 0.7500</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
<br>
</div>
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--------------------------------------------------------------------------------------------------------</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
Below is my input file for pw.x </div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
<br>
</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
&CONTROL</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
calculation = "scf",</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
prefix = "ttc",</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
pseudo_dir = "/home/weilunt/pseudopotential/norm_conserving/pz",</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
outdir = "./tmp",</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
forc_conv_thr = 1.0D-6,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
etot_conv_thr = 1.0D-6,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
<br>
</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
/</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
&SYSTEM</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
assume_isolated = 'martyna-tuckerman',</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
ibrav = 4,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
A = 17.2,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
C = 10,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
nat = 9,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
ntyp = 3,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
ecutwfc = 80.D0, !better 120</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
tot_charge = -3,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
occupations = 'fixed',</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
/</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
&ELECTRONS</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
conv_thr = 1.D-14,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
mixing_beta = 0.7,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
electron_maxstep = 200,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
/</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
&IONS</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
/</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
ATOMIC_SPECIES</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
S 32.070 S.pz-hgh.UPF</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
N 14.007 N.pz-hgh.UPF</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
C 12.010 C.pz-hgh.UPF</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
ATOMIC_POSITIONS (angstrom)</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
S 0.0000000000 -3.0749791762 -0.0000000000</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
S -2.6627598154 1.5374395881 -0.0000000000</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
S 2.6627598154 1.5374395881 0.0000000000</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
N 1.1913527585 -0.6879250817 -0.0000000000</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
N -1.1913527585 -0.6879250817 0.0000000000</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
N 0.0000000000 1.3757501635 0.0000000000</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
C 0.0000000000 -1.3240902237 -0.0000000000</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
C -1.1466139383 0.6620951119 0.0000000000</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
C 1.1466139383 0.6620951119 0.0000000000</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
K_POINTS (automatic)</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
1 1 1 0 0 0</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
-----------------------------------------------------------------------------------------</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
<br>
</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
Thank you for your time and your help in advance,</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
<br>
</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
Weilun Tang</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
<br>
</div>
<div style="font-family:'aptos' , , , 'calibri' , 'helvetica' , sans-serif;font-size:12pt;color:rgb( 0 , 0 , 0 )" class="elementToProof">
<br>
</div>
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