<br><br><div class="gmail_quote">On Thu, Nov 8, 2012 at 8:45 PM, Said Asma <span dir="ltr"><<a href="mailto:saidasma1987@yahoo.fr" target="_blank">saidasma1987@yahoo.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div><div>Dear Quantum Espresso users,</div><div><br></div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif"><br></div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif">
<span title="jamil.rhaiem@gmail.com"></span> <span dir="ltr">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 <a href="http://scf.in" target="_blank">scf.in</a></span><span dir="ltr">.</span></div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif">
<span dir="ltr"> 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="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif">
<span lang="en"><span></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></div></div></div></blockquote><div>Dear Asma,<br> i am suspecting for this Bi pseudopotential. i have not seen ....mt-dc.UPF. so check it.<br>
i have run taking this Bi.pz-dn-rrkjus.UPF which is perfectly running without any error. take Ga.pz-dn-rrkjus.UPF and run the code. Also set ecutrho= 8 to 10 times of ecutwfc.<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif">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="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif">
<br></div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif"><br></div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif">
Any help would be appreciated.<br>Best regards,</div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif"><br></div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif">
<br></div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif">Said Asma</div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif">
Faculty of Sciences of Monastir</div><div style="font-style:normal;font-size:13px;background-color:transparent;font-family:arial,helvetica,sans-serif">Tunisia</div><div><br></div><div><br></div></div></div><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>
Dhanbad, INDIA.<br><br>