<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000">Dear Quantum Espresso users,<br><br>I am doing phonon calculations to calculate the dielectric constant and Raman spectra, but in the output I am getting the dielectric constant in form of '*****', is it because the value is too large?<br><br>###########################################<br><br>iter # 30 total cpu time : 130.1 secs av.it.: 21.3<br> thresh= 6.211E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.347E-18<br><br> iter # 31 total cpu time : 134.9 secs av.it.: 22.7<br> thresh= 1.161E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.013E-19<br><br> End of electric fields calculation<br><br> Dielectric constant in cartesian axis<br><br> (****************** -0.381280124 0.000000000 )<br> ( 0.381280154****************** 0.000000000 )<br> ( 0.000000000 0.000000000 -284.777139614 )<br>##########################################################<br><br>Also, there is this scf cycle for dv_scf, the value of which is keep increasing. <br><br>#######################################################<br><br>Derivative coefficient: 0.001000 Threshold: 1.00E-12<br> kpoint 1 ibnd**** pcgreen: root not converged 2.723E-08<br> kpoint 1 ibnd**** pcgreen: root not converged 2.007E-09<br> kpoint 1 ibnd**** pcgreen: root not converged 8.698E-09<br> kpoint 1 ibnd**** pcgreen: root not converged 9.726E-11<br> kpoint 1 ibnd**** pcgreen: root not converged 5.332E-11<br> kpoint 1 ibnd**** pcgreen: root not converged 1.593E-12<br> kpoint 1 ibnd**** pcgreen: root not converged 1.676E-12<br> kpoint 1 ibnd**** pcgreen: root not converged 1.638E-12<br> kpoint 1 ibnd**** pcgreen: root not converged 1.803E-12<br> Non-scf u_k: avg # of iterations = 33.0<br> Non-scf Du_k: avg # of iterations = 71.8<br><br> Dielectric constant from finite-differences<br><br> (****************** -0.000005722 0.000000000 )<br> ( -0.000003815****************** 0.000000000 )<br> ( -0.000000000 -0.000000000 -31779.441608902 )<br><br> Computing Second order response<br> kpoint 1 ibnd**** pcgreen: root not converged 3.031E+01<br> kpoint 1 ibnd**** pcgreen: root not converged 6.080E+01<br> kpoint 1 ibnd**** pcgreen: root not converged 6.610E+01<br><br><br> iter # 1 av.it.: 65.3<br> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.221E+30<br> kpoint 1 ibnd**** pcgreen: root not converged 2.161E+07<br> kpoint 1 ibnd**** pcgreen: root not converged 2.800E+06<br> kpoint 1 ibnd**** pcgreen: root not converged 9.143E+06<br><br><br> iter # 2 av.it.: 82.3<br> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.786E+39<br> kpoint 1 ibnd**** pcgreen: root not converged 2.487E+08<br> kpoint 1 ibnd**** pcgreen: root not converged 1.773E+10<br> kpoint 1 ibnd**** pcgreen: root not converged 1.710E+09<br><br><br> iter # 3 av.it.: 74.0<br> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.365E+40<br> kpoint 1 ibnd**** pcgreen: root not converged 2.377E+08<br> kpoint 1 ibnd**** pcgreen: root not converged 1.246E+08<br> kpoint 1 ibnd**** pcgreen: root not converged 1.434E+08<br><br><br> iter # 4 av.it.: 89.0<br> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.085E+41<br> kpoint 1 ibnd**** pcgreen: root not converged 6.110E+07<br> kpoint 1 ibnd**** pcgreen: root not converged 4.883E+08<br> kpoint 1 ibnd**** pcgreen: root not converged 5.098E+07<br><br><br> iter # 5 av.it.: 81.7<br> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.790E+41<br>...<br><br>################################################<br><br>Here is my input for the ph.x<br><br>&inputph<br> tr2_ph=1.0d-18,<br> prefix='conbse',<br> amass(2)= 92.90638,<br> amass(3)= 78.96,<br> outdir='./out/',<br> fildyn='conbse.dynG',<br> lraman=.true.,<br> epsil=.true.,<br> trans=.true.,<br> asr=.true.<br> /<br>0.0 0.0 0.0<br><br>Could somebody tell me why this cycle for dv_scf which increases infinitely? I am doing a Gamma point calculation for pw.x and ph.x.<br><br>Thank you for your time.<br><br>SIncerely,<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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Dear Quantum Espresso users,</div>
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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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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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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>
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freq ( 7- 8) = 146.2 [cm-1] --> E' I+R</div>
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freq ( 9- 10) = 188.8 [cm-1] --> E' I+R</div>
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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>
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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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</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>
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...Raman cross sections read</div>
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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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</div>
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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>
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-0.000000 262.517180 -0.000000</div>
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0.000000 0.000000 57.305445</div>
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IR activities are in (D/A)^2/amu units</div>
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Raman activities are in A^4/amu units</div>
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multiply Raman by 0.576221 for Clausius-Mossotti correction</div>
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<br>
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# mode [cm-1] [THz] IR Raman depol.fact</div>
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1 -0.00 -0.0000 0.0000 16.3234 0.7500</div>
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2 -0.00 -0.0000 0.0000 3355.0146 0.7500</div>
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3 -0.00 -0.0000 0.0000 1478.4689 0.7500</div>
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4 0.00 0.0000 0.0000 285.5435 0.7500</div>
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5 0.00 0.0000 0.0000 873.4000 0.7500</div>
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6 0.00 0.0000 0.0000 1623.8289 0.7500</div>
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7 73.38 2.1998 0.0000 696.8190 0.7500</div>
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8 73.38 2.1998 0.0000 696.8152 0.7500</div>
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9 115.30 3.4567 0.2787 0.0000 0.7500</div>
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10 177.24 5.3134 1.7092 44473.2909 0.7500</div>
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11 177.24 5.3134 1.7092 44473.2914 0.7500</div>
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12 367.09 11.0050 0.0000 11288132.4685 0.1106</div>
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13 436.75 13.0934 0.2992 3721.4221 0.7500</div>
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14 436.75 13.0934 0.2992 3721.4231 0.7500</div>
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15 462.38 13.8617 0.0000 0.0004 0.7500</div>
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16 631.59 18.9347 0.0000 13677.2759 0.7500</div>
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17 631.59 18.9347 0.0000 13677.2842 0.7500</div>
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18 778.46 23.3377 0.0792 0.0000 0.7500</div>
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19 802.57 24.0605 12.9665 1800840.5786 0.7500</div>
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20 802.57 24.0605 12.9665 1800840.5109 0.7500</div>
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21 907.11 27.1945 0.0000 8355726.6168 0.1191</div>
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22 1101.10 33.0101 0.0000 0.0000 0.7500</div>
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23 1150.13 34.4801 26.2055 16251271.1703 0.7500</div>
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24 1150.13 34.4801 26.2055 16251270.4526 0.7500</div>
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25 1189.02 35.6458 0.0000 16979.5440 0.2674</div>
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26 1337.59 40.1000 27.2231 16068754.7864 0.7500</div>
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27 1337.59 40.1000 27.2231 16068754.1344 0.7500</div>
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Below is my input file for pw.x </div>
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&CONTROL</div>
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calculation = "scf",</div>
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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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