<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div><br data-mce-bogus="1"></div><div data-marker="__QUOTED_TEXT__"><div style="font-family:'arial' , 'helvetica' , sans-serif;font-size:12pt;color:#000000"><div><div> <span style="color:#333333;font-family:monospace;font-size:14.16px;font-style:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:#ffffff;display:!important;float:none">Dear qe users;</span><br style="color:#333333;font-family:monospace;font-size:14.16px;font-style:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:#ffffff"><br></div><div><span style="color:#333333;font-family:monospace;font-size:14.16px;font-style:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:#ffffff;display:!important;float:none">I'm trying to relax cobalt doped graphene (the input file is attached bellow) but after starting calculations the fallowing error appeared.</span></div><div><span style="color:#333333;font-family:monospace;font-size:14.16px;font-style:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:#ffffff;display:!important;float:none">could someone help me with this issue?</span></div><div><span style="text-indent:0px;background-color:rgb( 255 , 255 , 255 );float:none;display:!important"><div><font color="#333333" face="monospace"><span style="font-size:14.16px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></font></div><div><font color="#333333" face="monospace"><span style="font-size:14.16px"> task # 0</span></font></div><div><font color="#333333" face="monospace"><span style="font-size:14.16px"> from card_atomic_positions : error # 1</span></font></div><div><font color="#333333" face="monospace"><span style="font-size:14.16px"> Error while parsing atomic position card. </span></font></div><div><font color="#333333" face="monospace"><span style="font-size:14.16px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></font></div><div style="color:rgb( 51 , 51 , 51 );font-family:monospace;font-size:14.16px;font-style:normal;font-weight:400;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><br></div></span></div><div><span style="color:#333333;font-family:monospace;font-size:14.16px;font-style:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:#ffffff;display:!important;float:none"> </span></div><div> &CONTROL</div><div>calculation = 'relax' ,</div><div>restart_mode = 'from_scratch' ,</div><div>etot_conv_thr = 1.0E-8 , </div><div>forc_conv_thr = 1.0D-8 ,</div><div>outdir='/root/Desktop/PROJECT/g22Co/out',</div><div>pseudo_dir = '/root/Desktop/PROJECT/g22Co/pp', </div><div>wf_collect=.true. </div><div>tprnfor = .true.</div><div>tstress = .true.</div><div>verbosity= 'low'</div><div>/</div><div>&SYSTEM</div><div>ibrav = 4,</div><div>celldm(1) = 9.285,</div><div>celldm(3) = 3.053,</div><div>nbnd = 100,</div><div>nat = 9 ,</div><div>ntyp = 2 ,</div><div>ecutwfc = 40 ,</div><div>ecutrho = 400, </div><div>occupations = 'smearing' ,</div><div>degauss= 0.01 ,</div><div>smearing= 'gaussian',</div><div>/</div><div>&ELECTRONS</div><div>mixing_beta = 0.7</div><div>conv_thr = 1.D-8 ,</div><div>/</div><div>&IONS</div><div> ion_dynamics= 'bfgs'</div><div> </div><div>/</div><div> &CELL</div><div> cell_dynamics = 'bfgs' ,</div><div> cell_factor = 2</div><div> /</div><div>ATOMIC_SPECIES</div><div>C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF</div><div>Co 58.9332 Co.pbe-spn-rrkjus_psl.0.3.1.UPF</div><div>ATOMIC_POSITIONS (angstrom)</div><div>C 1.2284272880 0.7093165930 7.5000000000</div><div>C 0.0000725580 1.4185075120 7.5000000000</div><div>C 0.0000574330 2.8369155920 7.5000000000</div><div>C -1.2282972970 3.5461065110 7.5000000000</div><div>C 3.6851669970 0.7093165930 7.5000000000</div><div>C 2.4568122670 1.4185075120 7.5000000000</div><div>C 2.4567971420 2.8369155920 7.5000000000</div><div>C 1.2284424120 3.5461065110 7.5000000000</div><div>Co 1.2284348500 2.1277115520 10.5000000000</div><div>K_POINTS {automatic}</div><div>8 8 1 0 0 0 </div><br><div>Best regards,</div><div>Hamed Asadi,</div><div>KN Toosi university of technology</div><div>+989126193984</div><br></div></div><br></div></div></body></html>