<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On Jun 28, 2008, at 10:40 PM, Fatma Litimein wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><pre>Dear all,<o:p></o:p></pre><pre><span style="mso-spacerun: yes"> </span>I'm a new user and I'm trying to calculate the electronic properties <o:p></o:p></pre><pre>of rhombohedral al2o3 under R-<st1:metricconverter w:st="on" productid="3C">3C</st1:metricconverter> symmetry group. When I optimize <o:p></o:p></pre><pre>these atoms, the code can't find the symmetry group (No symmetry !). <o:p></o:p></pre><pre>I suspect that I must be doing something wrong here. </pre></blockquote><div><br></div>Dear Fatma Litimein: You are right! What is wring here is that you failed to browse the archive of this mailing list, were similar issues have been discussed quite a number of times. Have a good time browsing and, please, revert to us when your problem is solved, or if you fail to solve it. Cheers - SB</div><div><br><blockquote type="cite"><pre>Below is my input file.<o:p></o:p></pre><pre>Thanks in advance,</pre><pre><div class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="FR"><font face="Times New Roman" size="3">------------------------------------------------------------------------------------------- <font size="2"></font></font></span></div><font face="Times New Roman" size="3"><font size="2"><div>&control</div><div>calculation = "vc-relax"
,</div><div>restart_mode = 'from_scratch' ,</div><div>outdir='$TMP_DIR/' ,</div><div>pseudo_dir = '$PSEUDO_DIR' ,</div><div>disk_io = 'default' ,</div><div>verbosity = 'default' ,</div><div>tstress = .true. ,</div><div>tprnfor = .true. ,</div><div>nstep = 55 ,</div><div>etot_conv_thr = 1.0E-5 ,</div><div>forc_conv_thr = 1.0D-4 ,</div><div>iprint = 1 ,</div><div>max_seconds = 6000 ,</div><div>dt = 150 ,</div><div>/</div><div>&system</div><div>ibrav =4, </div><div>celldm(1) =8.98943, </div><div>celldm(3) = 2.73029,</div><div>nat=10, ntyp= 2,</div><div>ecutwfc =25.0</div><div>/</div><div>&electrons</div><div>conv_thr = 1.0d-8</div><div>mixing_beta = 0.7</div><div>/</div><div>&IONS</div><div>/</div><div>&CELL</div><div>cell_dynamics = 'damp-w' ,</div><div>press = 0.00 ,</div><div>wmass = 0.00700000 , </div><div>/</div><div>ATOMIC_SPECIES</div><div>Al 26.98 Al.vbc.UPF</div><div>O 15.999 O.pw91-van_ak.UPF</div><div>ATOMIC_POSITIONS
{crystal}</div><div>Al 0.3554 0.3554 0.3554</div><div>Al 0.1480 0.1480 0.1480</div><div>Al 0.6480 0.6480 0.6480 </div><div>Al 0.8519 0.8519 0.8519 </div><div>O 0.2500 0.9437 0.5562</div><div>O 0.9437 0.5562 0.2500</div><div>O 0.5562 0.2500 0.9437 </div><div>O 0.7500 0.0562 0.4437 </div><div>O 0.4437 0.7500 0.0562 </div><div>O 0.0562 0.4437 0.7500 </div><div>K_POINTS {automatic}</div><div>4 4 4 1 1 1</div><div>EOF</div><div> </div><div>-------------------------------------------------------------------------------</div></font></font><br><o:p></o:p></pre><br><br>=======================================================<br>Fatma Litimein <br>Computational Materials Science Laboratory,<br>Physics Department, University of Sidi Bel Abbes<br>Sidi Bel Abbes, 22000 - Algeria<br><a href="Tel:+213">Tel:+213</a> 48-54-95-46 Fax:+213 48-54-19-28 <a href="mailto:flitimein@yahoo.fr">flitimein@yahoo.fr</a><br>=======================================================<div> <br class="webkit-block-placeholder"></div><hr size="1"> Envoyé avec <a href="http://us.rd.yahoo.com/mailuk/taglines/isp/control/*http://us.rd.yahoo.com/evt=52423/*http://fr.docs.yahoo.com/mail/overview/index.html">Yahoo! 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color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.sissa.it/~baroni">http://www.sissa.it/~baroni</a> / [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></body></html>