<html><body><div style="color:; background-color:; font-family:arial, helvetica, sans-serif;font-size:13px"><div>Dear Quantum Espresso users,</div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span class="kn" title="jamil.rhaiem@gmail.com"></span> <span dir="ltr" id=":57">I
relaxed the wurtzite structure GaBi then I extracted the new atomic
positions from the result file relax.out and I included them in the scf.in</span><span dir="ltr" id=":57">.</span></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span dir="ltr" id=":57"> However, the scf.out gives me the error "from f_mkdir: error # 195 invalid character "<br><br>Why such a problem occurs?<br><br>My input file is as following:<br></span></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><span id="result_box" class="" lang="en"><span class="hps"></span></span><br>&control<br> calculation='scf'<br> prefix='gabiwrelaxé'<br> pseudo_dir = '/home/user/Bureau/pseudo/',<br>
outdir='/home/user/Bureau/'<br> /<br> &system<br> ibrav = 4,<br> celldm(1) =9.3,<br> celldm(3) = 1.63,<br> nat = 4,<br> ntyp = 2,<br> ecutwfc = 50,<br> <br>/<br> &electrons<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.7 ,<br> diagonalization = 'david' ,<br> conv_thr =
1.0d-5,<br> electron_maxstep = 1000<br> /<br>ATOMIC_SPECIES<br> Ga 69.723 Ga.pz-bhs.UPF<br> Bi 208.980 Bi.pz-mt-dc.UPF<br>ATOMIC_POSITIONS {crystal}<br>Ga 0.666666667 0.333333333 0.002090928<br>Ga 0.333333333 0.666666667 0.502090928<br>Bi 0.666666667 0.333333333 0.377909072<br>Bi 0.333333333 0.666666667 0.877909072<br><br>K_POINTS automatic<br> 12 12 6 1 1 1</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif;
background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;">Any help would be appreciated.<br>Best regards,</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;">Said Asma</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial,helvetica,sans-serif; background-color: transparent; font-style: normal;">Faculty of Sciences of Monastir</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family:
arial,helvetica,sans-serif; background-color: transparent; font-style: normal;">Tunisia</div><div><br></div><div><br></div></div></body></html>