<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">I don’t know if this is the problem,<div class="">but if I copy and paste your ATOMIC_POSITIONS card, a hidden character shows up in the last</div><div class="">line (Co y coordinate). This i what I see in my text file:</div><div class="">2.127711552<202c>0</div><div class="">Try to delete it and rewrite without cut&paste</div><div class="">Giovanni</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 4 Sep 2019, at 12:36, hamed asadi <<a href="mailto:hasadi@mail.kntu.ac.ir" class="">hasadi@mail.kntu.ac.ir</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class=""><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt;" class=""><div class=""><br data-mce-bogus="1" class=""></div><div data-marker="__QUOTED_TEXT__" class=""><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt;" class=""><div class=""><div class=""> <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" class="">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" class=""><br class=""></div><div class=""><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" class="">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 class=""><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" class="">could someone help me with this issue?</span></div><div class=""><span style="text-indent:0px;background-color:rgb( 255 , 255 , 255 );float:none;display:!important" class=""><div class=""><font color="#333333" face="monospace" class=""><span style="font-size:14.16px" class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></font></div><div class=""><font color="#333333" face="monospace" class=""><span style="font-size:14.16px" class=""> task # 0</span></font></div><div class=""><font color="#333333" face="monospace" class=""><span style="font-size:14.16px" class=""> from card_atomic_positions : error # 1</span></font></div><div class=""><font color="#333333" face="monospace" class=""><span style="font-size:14.16px" class=""> Error while parsing atomic position card. </span></font></div><div class=""><font color="#333333" face="monospace" class=""><span style="font-size:14.16px" class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</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" class=""><br class=""></div></span></div><div class=""><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" class=""> </span></div><div class=""> &CONTROL</div><div class="">calculation = 'relax' ,</div><div class="">restart_mode = 'from_scratch' ,</div><div class="">etot_conv_thr = 1.0E-8 , </div><div class="">forc_conv_thr = 1.0D-8 ,</div><div class="">outdir='/root/Desktop/PROJECT/g22Co/out',</div><div class="">pseudo_dir = '/root/Desktop/PROJECT/g22Co/pp', </div><div class="">wf_collect=.true. </div><div class="">tprnfor = .true.</div><div class="">tstress = .true.</div><div class="">verbosity= 'low'</div><div class="">/</div><div class="">&SYSTEM</div><div class="">ibrav = 4,</div><div class="">celldm(1) = 9.285,</div><div class="">celldm(3) = 3.053,</div><div class="">nbnd = 100,</div><div class="">nat = 9 ,</div><div class="">ntyp = 2 ,</div><div class="">ecutwfc = 40 ,</div><div class="">ecutrho = 400, </div><div class="">occupations = 'smearing' ,</div><div class="">degauss= 0.01 ,</div><div class="">smearing= 'gaussian',</div><div class="">/</div><div class="">&ELECTRONS</div><div class="">mixing_beta = 0.7</div><div class="">conv_thr = 1.D-8 ,</div><div class="">/</div><div class="">&IONS</div><div class=""> ion_dynamics= 'bfgs'</div><div class=""> </div><div class="">/</div><div class=""> &CELL</div><div class=""> cell_dynamics = 'bfgs' ,</div><div class=""> cell_factor = 2</div><div class=""> /</div><div class="">ATOMIC_SPECIES</div><div class="">C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF</div><div class="">Co 58.9332 Co.pbe-spn-rrkjus_psl.0.3.1.UPF</div><div class="">ATOMIC_POSITIONS (angstrom)</div><div class="">C 1.2284272880 0.7093165930 7.5000000000</div><div class="">C 0.0000725580 1.4185075120 7.5000000000</div><div class="">C 0.0000574330 2.8369155920 7.5000000000</div><div class="">C -1.2282972970 3.5461065110 7.5000000000</div><div class="">C 3.6851669970 0.7093165930 7.5000000000</div><div class="">C 2.4568122670 1.4185075120 7.5000000000</div><div class="">C 2.4567971420 2.8369155920 7.5000000000</div><div class="">C 1.2284424120 3.5461065110 7.5000000000</div><div class="">Co 1.2284348500 2.1277115520 10.5000000000</div><div class="">K_POINTS {automatic}</div><div class="">8 8 1 0 0 0 </div><br class=""><div class="">Best regards,</div><div class="">Hamed Asadi,</div><div class="">KN Toosi university of technology</div><div class="">+989126193984</div><br class=""></div></div><br class=""></div></div></div>_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> <a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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