<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Oh, my mistake, I forgot that bohr is used in QE. So, if you wanna keep CELL_PARAMETERS, you have to set celldm(1) = 1.889725989.<br>Soory~<br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div><div id="divNeteaseMailCard"></div><br>At 2011-09-07 21:13:25,"GAO Zhe" <flux_ray12@163.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">According to your input information, nat=48, I think you wanted to make 2x2x2 rutile-TiO2 supercell with a substitutional Nb. However, you setted celldm(1) and ATOMIC_POSITIONS wrong.<br>You may set celldm(1)=1 and keep CELL_PARAMETERS; or keep celldm(1)=8.7 and set CELL_PARAMETERS as<br>2.000 0.000 0.000<br>0.000 2.000 0.000<br>0.000 0.000 1.288<br>For ATOMIC_POSITIONS, you may set it as:<br>ATOMIC_POSITIONS {crystal}<br> O 0.1523998693948630 0.1523998693948630 0.0000000000000000<br> O 0.3476001306051368 0.3476001306051368 0.0000000000000000<br> O 0.0976001306051369 0.4023998693948629 0.2500000000000001<br> O 0.4023998693948629 0.0976001306051369 0.2500000000000001<br> O 0.6523998693948631 0.1523998693948630 0.0000000000000000<br> O 0.8476001306051368 0.3476001306051368 0.0000000000000000<br> O 0.5976001306051370 0.4023998693948629 0.2500000000000001<br> O 0.9023998693948629 0.0976001306051369 0.2500000000000001<br> O 0.1523998693948630 0.6523998693948631 0.0000000000000000<br> O 0.3476001306051368 0.8476001306051368 0.0000000000000000<br> O 0.0976001306051369 0.9023998693948629 0.2500000000000001<br> O 0.4023998693948629 0.5976001306051370 0.2500000000000001<br> O 0.6523998693948631 0.6523998693948631 0.0000000000000000<br> O 0.8476001306051368 0.8476001306051368 0.0000000000000000<br> O 0.5976001306051370 0.9023998693948629 0.2500000000000001<br> O 0.9023998693948629 0.5976001306051370 0.2500000000000001<br> O 0.1523998693948630 0.1523998693948630 0.5000000000000000<br> O 0.3476001306051368 0.3476001306051368 0.5000000000000000<br> O 0.0976001306051369 0.4023998693948629 0.7500000000000001<br> O 0.4023998693948629 0.0976001306051369 0.7500000000000001<br> O 0.6523998693948631 0.1523998693948630 0.5000000000000000<br> O 0.8476001306051368 0.3476001306051368 0.5000000000000000<br> O 0.5976001306051370 0.4023998693948629 0.7500000000000001<br> O 0.9023998693948629 0.0976001306051369 0.7500000000000001<br> O 0.1523998693948630 0.6523998693948631 0.5000000000000000<br> O 0.3476001306051368 0.8476001306051368 0.5000000000000000<br> O 0.0976001306051369 0.9023998693948629 0.7500000000000001<br> O 0.4023998693948629 0.5976001306051370 0.7500000000000001<br> O 0.6523998693948631 0.6523998693948631 0.5000000000000000<br> O 0.8476001306051368 0.8476001306051368 0.5000000000000000<br> O 0.5976001306051370 0.9023998693948629 0.7500000000000001<br> O 0.9023998693948629 0.5976001306051370 0.7500000000000001<br> Ti -0.0000000000000000 -0.0000000000000000 0.0000000000000000<br> Ti 0.2499999999999998 0.2499999999999998 0.2500000000000001<br> Ti 0.5000000000000000 -0.0000000000000000 0.0000000000000000<br> Ti 0.7499999999999998 0.2499999999999998 0.2500000000000001<br> Ti -0.0000000000000000 0.5000000000000000 0.0000000000000000<br> Ti 0.2499999999999998 0.7499999999999998 0.2500000000000001<br> Ti 0.5000000000000000 0.5000000000000000 0.0000000000000000<br> Ti 0.7499999999999998 0.7499999999999998 0.2500000000000001<br> Ti -0.0000000000000000 -0.0000000000000000 0.5000000000000000<br> Ti 0.2499999999999998 0.2499999999999998 0.7500000000000001<br> Ti 0.5000000000000000 -0.0000000000000000 0.5000000000000000<br> Ti 0.7499999999999998 0.2499999999999998 0.7500000000000001<br> Ti -0.0000000000000000 0.5000000000000000 0.5000000000000000<br> Ti 0.2499999999999998 0.7499999999999998 0.7500000000000001<br> Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000<br> Ti 0.7499999999999998 0.7499999999999998 0.7500000000000001<br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div><div></div><br>At 2011-09-07 20:22:30,"Winfred Mulwa" <<a href="mailto:mulwawinfred@yahoo.com">mulwawinfred@yahoo.com</a>> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear all</span></div><div><br><span></span></div><div><span> I have tried doing a vc-relax on the attached TiO2 rutile supercell,</span></div><div><span>the calculations stop after a few minutes without giving any error. <br></span></div><div><span>What might be the problem?<br></span></div></div></blockquote></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span></blockquote></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>