<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;"><span style="white-space-collapse: preserve;">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><!--axi-signature_placeholder--><br>On Wed, 05/07/2025 12:12 AM, fatemeh mahmudi <mahmudi.ft@fs.lu.ac.ir> wrote:<br><blockquote style="margin-left: 10px; padding-left: 10px; border-left: 1px solid #ccc;"><div style="font-family: 'Source Sans Pro', sans-serif; font-size: 10pt;"><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style><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 class="tw-data-text tw-text-large tw-ta" data="data" placeholder="ترجمه" id="tw-target-text" ved="2ahUKEwiIo-by9JCNAxVc57sIHayhJHIQ3ewLegQICBAT" dir="ltr" aria="aria" 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; position: relative; margin-top: -2px; margin-bottom: -2px; resize: none; font-family: inherit; overflow: hidden; width: 270px; text-wrap-mode: wrap; overflow-wrap: break-word; color: rgb(31, 31, 31);"><span class="Y2IQFc" 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></body></html>