Hi, <br><br>When I tried to increase RMT, nn complained error during initialization... in another word, I cannot get through the problem by either increasing RMT or decreasing exchange energy. Thanks!<br><br>Bo<br><br><div class="gmail_quote">
On Fri, Mar 21, 2008 at 3:01 AM, udai verma <<a href="mailto:upv@airtelmail.in">upv@airtelmail.in</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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<div>Increase the RMT for both the elements.</div>
<div>Which unit you are using in your case AU or Ang?</div>
<div>Choose the RMT accordingly.</div>
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<div dir="ltr"><i>-------Original Message-------</i></div>
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<div dir="ltr" style="font-size: 11pt;"><i><b>From:</b></i> <a href="mailto:200210qb@gmail.com" target="_blank">Bo Qiu</a></div>
<div dir="ltr" style="font-size: 11pt;"><i><b>Date:</b></i> 21-Mar-08 7:58:40 AM</div>
<div dir="ltr" style="font-size: 11pt;"><i><b>To:</b></i> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">A Mailing list for WIEN2k users</a></div>
<div dir="ltr" style="font-size: 11pt;"><i><b>Subject:</b></i> [Wien] difference in calculation when using different unitcells?</div></div>
<div> </div>Dear Users and Developplers,<br><br>I'm trying to calculate Bi2Te3 which belongs to space group 166, if I start from the rhombohedral structure, then after setting automatically RMT, the RMT for Bi1, Te1, Te2 atoms are larger than 2.0 and the initialization is totally fine (I hardly need to change default settings). However, if I use the hexagonal structure which is supposed to be equivalent to the rhombohedral one, after setting automatically RMT, the RMT for Bi1, Te1, Te2 atoms are 1.64, 0.86 and 0.86, then when I run the initialization, the nn is fine, however, x lstart is complaining for charge leakage for all atoms, even if I increase the separation energy to -10Ry, it still could not work. <br>
<br>Could you please give me some idea why this happens? Thanks a lot!<br clear="all"><br>Many thanks!<br>Bo<br><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Best Wishes.<br><br>Sincerely yours,<br>Bo Qiu<br><a href="http://web.ics.purdue.edu/~qiub/homepage/">http://web.ics.purdue.edu/~qiub/homepage/</a>