<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;"><font face="Source Sans Pro, sans-serif"><span style="font-size: 10pt;"></span><span style="font-size: 13.3333px;">&CONTROL</span></font><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> calculation = 'vc-relax' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> restart_mode = 'restart' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> outdir = '/home/hosein/Documents/qe/home-asal2/battrey/li-battrey/cr2n/supercell/c1-4/vc-relax/topcr2/' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> wfcdir = '/home/hosein/Documents/qe/home-asal2/battrey/li-battrey/cr2n/supercell/c1-4/vc-relax/topcr2/' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> pseudo_dir = '/home/hosein/Documents/psudo/' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> prefix = 'cr2nli-supercell-2-2-topcr2-vc-relax' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> disk_io = 'high' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> verbosity = 'high' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> tprnfor = .true. </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> /</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> &SYSTEM</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> ibrav = 14</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> A = 5.38 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> B = 5.38 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> C = 20 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> cosAB = 0.5 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> cosAC = 0 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> cosBC = 0 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> nat = 13</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> ntyp = 3</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> ecutwfc = 45 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> ecutrho = 450 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> occupations = 'smearing' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> degauss = 0.02 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> smearing = 'gaussian' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> /</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> &ELECTRONS</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> electron_maxstep = 200</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> conv_thr = 1.D-6 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> mixing_beta = 0.5 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> /</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> &IONS</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> /</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> &CELL</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> cell_dynamics = 'bfgs' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> cell_dofree = '2Dxy' </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> /</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">ATOMIC_SPECIES</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Cr 51.99600 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> N 14.00700 N.pbe-n-kjpaw_psl.1.0.0.UPF </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Li 6.94100 Li.pbe-s-kjpaw_psl.1.0.0.UPF </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">ATOMIC_POSITIONS crystal </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Cr 0.166665676 0.333332838 0.558740792</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Cr 0.166665676 0.833332838 0.558740792</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Cr 0.666665676 0.333332838 0.558740792</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Cr 0.666665676 0.833332838 0.558740792</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Cr 0.333334324 0.166667164 0.441259196</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Cr 0.333334324 0.666667164 0.441259196</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Cr 0.833334324 0.166667164 0.441259196</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Cr 0.833334324 0.666667164 0.441259196</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> N 0.000000000 0.000000000 0.500000000</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> N 0.000000000 0.500000000 0.500000000</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> N 0.500000000 0.000000000 0.500000000</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> N 0.500000000 0.500000000 0.500000000</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> Li 0.333334324 0.666667164 0.641259000</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">K_POINTS automatic </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> 10 10 1 1 1 1 </span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> </span></font></div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;"><br></div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;"><br></div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;"><pre class="tw-data-text tw-text-large tw-ta" data-placeholder="ترجمه" id="tw-target-text" data-ved="2ahUKEwiIo-by9JCNAxVc57sIHayhJHIQ3ewLegQICBAT" dir="ltr" aria-label="نوشتار ترجمهشده: Hello friends, please check the input file and correct me because after calculating the y-cuffs, 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 y-cuffs, they have undergone drastic and surprising changes</span></pre></div></body></html>