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hello</div>
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If you do 'cat -A' of your input, that's what you probably will get for the positions</div>
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<br>
<br>
</div>
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ATOMIC_POSITIONS (Angstrom)$</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
BaM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^B0.0000 0.0000 0.0077$</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
TiM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^B1.9979 1.9979 2.0849$</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
OM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^B1.9979 1.9979 3.9763$</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
OM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^B0.0000 1.9979 1.9852$</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
OM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^BM-bM-^@M-^B1.9979 0.0000 1.9852$</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
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To clean it up do</div>
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<br>
</div>
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awk '{print$0}' prova > prova_clean</div>
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and retry</div>
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<br>
</div>
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hope this helps</div>
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Pietro</div>
<hr style="display: inline-block; width: 98%;">
<div dir="ltr" id="divRplyFwdMsg"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Ms. Chandrika K. via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Friday, March 14, 2025 12:16<br>
<b>To:</b> Giovanni Cantele <giovanni.cantele@spin.cnr.it>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Xcryden :Warning message "Huge number of bonds "</span>
<div> </div>
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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>
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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>
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ibrav=0</div>
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nat=5, </div>
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ntyp=3,</div>
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ecutwfc=37</div>
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ecutrho=575</div>
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vdw_corr="Grimme-D2"</div>
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occupations="smearing"</div>
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degauss=0.005</div>
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smearing="gaussian"</div>
<div style="direction: ltr; 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>
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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>
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Ba 137.360 Ba.pbe-spn-rrkjus_psl.1.0.0.UPF</div>
<div style="direction: ltr; 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>
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O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF</div>
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<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>
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0.0000000000 3.9957780000 0.0000000000</div>
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0.0000000000 0.0000000000 4.0383120000</div>
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<br>
</div>
<div id="x_appendonsend"></div>
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<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>
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prefix = 'BaTiO3'</div>
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outdir='/home/p_surekha/BT-ICSD/Outdir'</div>
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pseudo_dir='.'</div>
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/</div>
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&SYSTEM</div>
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ibrav=6 </div>
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celldm(1)=7.41</div>
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celldm(3)=1.01</div>
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nat=5,</div>
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ntyp=3,</div>
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ecutwfc=37</div>
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ecutrho=575</div>
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vdw_corr="Grimme-D2"</div>
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occupations="smearing"</div>
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degauss=0.005</div>
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smearing="gaussian"</div>
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/</div>
<div style="direction: ltr; 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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&ELECTRONS</div>
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conv_thr=1e-6</div>
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electron_maxstep = 100</div>
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/</div>
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<br>
</div>
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ATOMIC_SPECIES</div>
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Ba 137.360 Ba.pbe-spn-rrkjus_psl.1.0.0.UPF</div>
<div style="direction: ltr; 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>
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O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF</div>
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ATOMIC_POSITIONS (angstrom)</div>
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Ba 0.0000000000 0.0000000000 0.0199890087</div>
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Ti 1.9605044037 1.9605044037 2.0158280987</div>
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O 1.9605044037 1.9605044037 3.9015088218</div>
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O 0.0000000000 1.9605044037 1.9381529944</div>
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O 1.9605044037 0.0000000000 1.9381529944</div>
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K_POINTS AUTOMATIC</div>
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10 10 10 0 0 0 </div>
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<div id="x_divRplyFwdMsg" dir="ltr" class="x_elementToProof"><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>
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<b>Sent:</b> Friday, March 14, 2025 2:19 PM</div>
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<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>
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<div 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 style="direction: ltr; color: rgb(17, 85, 204);"><a href="mailto:giovanni.cantele@spin.cnr.it" id="OWAcba40dbf-1011-742a-e8bd-6b3a6e9f5188" class="x_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="OWA6e4a1474-b5e7-5639-1594-73f3d11e6371" class="x_OWAAutoLink" style="color: rgb(17, 85, 204);" data-auth="NotApplicable">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="OWA5b96744a-6839-fe30-7d38-7493148fc931" class="x_OWAAutoLink" style="color: rgb(17, 85, 204);" data-auth="NotApplicable">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="OWA80d505e8-8b06-23c2-3d1f-490af5c76375" class="x_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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