for the highest occupied and lowest occupied level which means a zero gap. I played with the number a kpoints a finally got a band gap of 0.57 which is not null. The scf convergence looks good. I'm not (yet) an expert in DFT calculation so may did something wrong or misunderstood something here. So, I wonder if someone has already successfully performed such calculation. I have attached my input file. Thanks in advance,
??????????????????????????????? Eric. -- Be the change you wish to see in the world ? Mahatma Gandhi ? Dr. ?ric Germaneau College of Physical Sciences Graduate University of Chinese Academy of Sciences Yuquan Road 19A Beijing 100049 China Please consider the environment before printing this email. Consid?rez svp l'environnement avant d'imprimer cet email. _______________________________________________ Pw_forum mailing list <a class="moz-txt-link-abbreviated" href="mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</a> <a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum";>http://www.democritos.it/mailman/listinfo/pw_forum</a> </pre> </blockquote> <pre wrap=""> -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China _______________________________________________ Pw_forum mailing list <a class="moz-txt-link-abbreviated" href="mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</a> <a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum";>http://www.democritos.it/mailman/listinfo/pw_forum</a> </pre> </blockquote> <pre wrap=""> -- Mehmet Topsakal? (Ph.D. Student) UNAM-Institute of Materials Science and Nanotechnology. Bilkent University. 06800 Bilkent, Ankara/Turkey Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 <a class="moz-txt-link-freetext" href="http://www.researcherid.com/rid/A-5015-2010";>http://www.researcherid.com/rid/A-5015-2010</a> _______________________________________________ Pw_forum mailing list <a class="moz-txt-link-abbreviated" href="mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</a> <a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum";>http://www.democritos.it/mailman/listinfo/pw_forum</a> -- Be the change you wish to see in the world ? Mahatma Gandhi ? Dr. ?ric Germaneau College of Physical Sciences Graduate University of Chinese Academy of Sciences Yuquan Road 19A Beijing 100049 China Please consider the environment before printing this email. Consid?rez svp l'environnement avant d'imprimer cet email. _______________________________________________ Pw_forum mailing list <a class="moz-txt-link-abbreviated" href="mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</a> <a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum";>http://www.democritos.it/mailman/listinfo/pw_forum</a> </pre> </blockquote> <pre wrap="">_______________________________________________ Pw_forum mailing list <a class="moz-txt-link-abbreviated" href="mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</a> <a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum";>http://www.democritos.it/mailman/listinfo/pw_forum</a> </pre> </blockquote> <br> <div class="moz-signature">-- <br> <center> <font color="#946e8c"> <em> Be the change you wish to see in the world<br> </em> <small> <font color="#946e8c"> ? Mahatma Gandhi ?<br> </font></small> <br> <a href="mailto:germaneau at gucas.ac.cn">Dr. ?ric Germaneau</a><br> <br> College of Physical Sciences<br> Graduate University of Chinese Academy of Sciences<br> Yuquan Road 19A<br> Beijing 100049<br> China<br> <br> <small> <em> <font style="color: rgb(73, 136, 72);" face="Times"> Please consider the environment before printing this email.<br> Consid?rez svp l'environnement avant d'imprimer cet email. </font> </em> </small> </font></center> </div> </body> </html> --------------070406090406060909020207--
