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<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thanks for reply and please find the vc-relax and scf input files given below for reference.</div>
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&CONTROL</div>
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calculation = 'vc-relax'</div>
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prefix = 'BaTiO3'</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
outdir='/home/p_surekha/BT-ICSD/Outdir'</div>
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pseudo_dir='.'</div>
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nstep=300</div>
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/</div>
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</div>
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&SYSTEM</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ibrav=0</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
nat=5, </div>
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ntyp=3,</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ecutwfc=37</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ecutrho=575</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vdw_corr="Grimme-D2"</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
occupations="smearing"</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
degauss=0.005</div>
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smearing="gaussian"</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
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<br>
</div>
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&ELECTRONS</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
conv_thr=1e-6</div>
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electron_maxstep = 100</div>
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/</div>
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&IONS </div>
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/</div>
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&CELL</div>
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/</div>
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ATOMIC_SPECIES</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ba 137.360 Ba.pbe-spn-rrkjus_psl.1.0.0.UPF</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ti 47.900 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
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ATOMIC_POSITIONS (Angstrom)</div>
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Ba 0.0000 0.0000 0.0077</div>
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Ti 1.9979 1.9979 2.0849</div>
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O 1.9979 1.9979 3.9763</div>
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O 0.0000 1.9979 1.9852</div>
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O 1.9979 0.0000 1.9852</div>
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</div>
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K_POINTS AUTOMATIC</div>
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10 10 10 0 0 0 </div>
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<br>
</div>
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CELL_PARAMETERS (angstrom)</div>
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3.9957780000 0.0000000000 0.0000000000</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0.0000000000 3.9957780000 0.0000000000</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0.0000000000 0.0000000000 4.0383120000</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div id="appendonsend"></div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<u>Please find the scf input file attached </u></div>
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<br>
</div>
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&CONTROL</div>
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calculation = 'scf'</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
prefix = 'BaTiO3'</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
outdir='/home/p_surekha/BT-ICSD/Outdir'</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
pseudo_dir='.'</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
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&SYSTEM</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ibrav=6 </div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
celldm(1)=7.41</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
celldm(3)=1.01</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
nat=5,</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ntyp=3,</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ecutwfc=37</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ecutrho=575</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vdw_corr="Grimme-D2"</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
occupations="smearing"</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
degauss=0.005</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
smearing="gaussian"</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&ELECTRONS</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
conv_thr=1e-6</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
electron_maxstep = 100</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
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<br>
</div>
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ATOMIC_SPECIES</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ba 137.360 Ba.pbe-spn-rrkjus_psl.1.0.0.UPF</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ti 47.900 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
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ATOMIC_POSITIONS (angstrom)</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ba 0.0000000000 0.0000000000 0.0199890087</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ti 1.9605044037 1.9605044037 2.0158280987</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
O 1.9605044037 1.9605044037 3.9015088218</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
O 0.0000000000 1.9605044037 1.9381529944</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
O 1.9605044037 0.0000000000 1.9381529944</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
K_POINTS AUTOMATIC</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
10 10 10 0 0 0 </div>
<hr style="display: inline-block; width: 98%;">
<div class="elementToProof" dir="ltr" id="divRplyFwdMsg"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>From:</b> Giovanni Cantele <giovanni.cantele@spin.cnr.it><br>
</span></div>
<div class="elementToProof" style="direction: ltr; font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<b>Sent:</b> Friday, March 14, 2025 2:19 PM</div>
<div style="direction: ltr; font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<b>To:</b> Ms. Chandrika K. <BL.EN.R4ECE21001@bl.students.amrita.edu>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Xcryden :Warning message "Huge number of bonds "</div>
<div style="direction: ltr;"> </div>
<div class="elementToProof" style="direction: ltr;">Hi,</div>
<div style="direction: ltr;">can you share the file you're trying to visualize with XCrysDen. It is likely a problem of your input geometry,</div>
<div style="direction: ltr;">but I'm not sure about that.</div>
<div style="direction: ltr;">Giovanni</div>
<div style="direction: ltr; color: rgb(0, 0, 0);">-- <br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy</div>
<div class="elementToProof" style="direction: ltr; color: rgb(17, 85, 204);"><a href="mailto:giovanni.cantele@spin.cnr.it" id="OWAf70cc12f-7213-a9fd-8f6d-be2772324f57" class="OWAAutoLink" style="color: rgb(17, 85, 204);">e-mail: giovanni.cantele@spin.cnr.it</a></div>
<div style="direction: ltr;"><span style="color: rgb(0, 0, 0);">Phone: +39 081 676910<br>
Skype contact: giocan74<br>
<br>
ResearcherID: </span><span style="color: rgb(17, 85, 204);"><a href="http://www.researcherid.com/rid/A-1951-2009" id="OWAe6f78159-5fe1-2281-ec0c-20ad72180a7d" class="OWAAutoLink" data-auth="NotApplicable" style="color: rgb(17, 85, 204);">http://www.researcherid.com/rid/A-1951-2009</a></span><span style="color: rgb(0, 0, 0);"><br>
Web page: </span><span style="color: rgb(17, 85, 204);"><a href="https://sites.google.com/view/giovanni-cantele/home" id="OWA792a4a60-d9cb-49a1-f183-951d2ab0673a" class="OWAAutoLink" data-auth="NotApplicable" style="color: rgb(17, 85, 204);">https://sites.google.com/view/giovanni-cantele/home</a></span></div>
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<div style="direction: ltr;">Il giorno ven 14 mar 2025 alle ore 09:25 Ms. Chandrika K. via users <<a href="mailto:users@lists.quantum-espresso.org" id="OWAff4c1086-f552-9b05-8e74-85ae92a332c4" class="OWAAutoLink">users@lists.quantum-espresso.org</a>> ha scritto:</div>
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Hi all,<br>
When visualising the supercell of tetragonal BaTiO₃ using Xcrysden, I am receiving a warning message stating "Huge number of bonds." I have cross-verified the lattice parameters, performed vc-relax, and used the optimised cell parameters and atomic coordinates,
but the warning persists.</div>
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Any guidance on this issue would be of great help.</div>
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Regards </div>
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Chandrika </div>
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Research Scholar </div>
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