<div dir="ltr"><div>If it appears distorted, it is because either it is distorted or it is wrong. Since nobody but you knows what you would like to study and what you expect, you should carefully look at it, and</div><div>understand if you have something to change in your input structure or if you should keep the relaxed one as is. Try to inspect bond lengths, angles, and so on to see if you're getting some </div><div>reasonable or if effectively the resulting structure has to be discarded because it is the output of a wrong initial geometry.</div><div><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span style="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<br><a href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204)" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" style="color:rgb(17,85,204)" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div><br></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">Il giorno ven 9 mag 2025 alle ore 08:56 <<a href="mailto:mahmudi.ft@fs.lu.ac.ir">mahmudi.ft@fs.lu.ac.ir</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg2927650356462106016"><div dir="" style="font-size:10pt;font-family:"Source Sans Pro",sans-serif;background-image:none;background-repeat:repeat"><span>I visualized my structure using VESTA, but it appears distorted, and the MXene-like layered shape is no longer preserved as before. However, I had already relaxed the structure, and based on the cohesive energy, it is supposed to be stable." </span><br><br>On Wed, 05/07/2025 12:12 AM, fatemeh mahmudi <<a href="mailto:mahmudi.ft@fs.lu.ac.ir" target="_blank">mahmudi.ft@fs.lu.ac.ir</a>> wrote:<br><blockquote style="margin-left:10px;padding-left:10px;border-left:1px solid rgb(204,204,204)"><div style="font-family:"Source Sans Pro",sans-serif;font-size:10pt"><font face="Source Sans Pro, sans-serif" style="font-size:13.3333px">&CONTROL</font><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> calculation = 'vc-relax' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> restart_mode = 'restart' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> outdir = '/home/hosein/Documents/qe/home-asal2/battrey/li-battrey/cr2n/supercell/c1-4/vc-relax/topcr2/' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> wfcdir = '/home/hosein/Documents/qe/home-asal2/battrey/li-battrey/cr2n/supercell/c1-4/vc-relax/topcr2/' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> pseudo_dir = '/home/hosein/Documents/psudo/' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> prefix = 'cr2nli-supercell-2-2-topcr2-vc-relax' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> disk_io = 'high' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> verbosity = 'high' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> tprnfor = .true. </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> /</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> &SYSTEM</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> ibrav = 14</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> A = 5.38 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> B = 5.38 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> C = 20 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> cosAB = 0.5 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> cosAC = 0 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> cosBC = 0 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> nat = 13</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> ntyp = 3</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> ecutwfc = 45 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> ecutrho = 450 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> occupations = 'smearing' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> degauss = 0.02 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> smearing = 'gaussian' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> /</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> &ELECTRONS</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> electron_maxstep = 200</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> conv_thr = 1.D-6 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> mixing_beta = 0.5 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> /</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> &IONS</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> /</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> &CELL</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> cell_dynamics = 'bfgs' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> cell_dofree = '2Dxy' </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> /</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif">ATOMIC_SPECIES</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Cr 51.99600 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> N 14.00700 N.pbe-n-kjpaw_psl.1.0.0.UPF </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Li 6.94100 Li.pbe-s-kjpaw_psl.1.0.0.UPF </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif">ATOMIC_POSITIONS crystal </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Cr 0.166665676 0.333332838 0.558740792</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Cr 0.166665676 0.833332838 0.558740792</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Cr 0.666665676 0.333332838 0.558740792</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Cr 0.666665676 0.833332838 0.558740792</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Cr 0.333334324 0.166667164 0.441259196</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Cr 0.333334324 0.666667164 0.441259196</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Cr 0.833334324 0.166667164 0.441259196</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Cr 0.833334324 0.666667164 0.441259196</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> N 0.000000000 0.000000000 0.500000000</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> N 0.000000000 0.500000000 0.500000000</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> N 0.500000000 0.000000000 0.500000000</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> N 0.500000000 0.500000000 0.500000000</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> Li 0.333334324 0.666667164 0.641259000</font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif">K_POINTS automatic </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> 10 10 1 1 1 1 </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"> </font></div><div style="font-size:13.3333px"><font face="Source Sans Pro, sans-serif"><br></font></div><div style="font-size:13.3333px"><pre id="m_2927650356462106016tw-target-text" dir="ltr" label="نوشتار ترجمهشده: Hello friends, please check the input file and correct me because after calculating the Wyckoffs, they have undergone drastic and surprising changes." style="font-size:28px;line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0px 2px 0.14em;font-family:inherit;overflow:hidden;width:270px;color:rgb(31,31,31)"><span lang="en">Hello friends, please check the input file and correct me because after calculating the Wyckoffs, they have undergone drastic and surprising changes.</span></pre></div></div></blockquote></div>_______________________________________________________________________________<br>
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