Dear Xirainbow<br>If i have to write occupations from input for say for Cr (nbnd=12) how does my occupations card look like<br><br><br><div class="gmail_quote">On Sat, Sep 12, 2009 at 11:59 AM, xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear <span style="border-collapse: collapse; color: rgb(0, 104, 28); font-weight: bold; white-space: nowrap;">udayagiri sai babu：</span><div>
<font color="#00681c"><span style="border-collapse: collapse; white-space: nowrap;"><b><font color="#000000"><span style="font-weight: normal;">If you deal with non-metal, you can choose "fixed".</span></font></b></span></font></div>
<div><span style="border-collapse: collapse; white-space: nowrap;">In metal, band structure will cross fermi level. This may result into non-convergence of scf calculation.</span></div>
<div><font color="#00681c"><span style="border-collapse: collapse; white-space: nowrap;"><b><font color="#000000"><span style="font-weight: normal;">Therefore,if you deal with metal, the occupation can accelerate the convergence.</span></font></b></span></font></div>
<div><font color="#00681c"><span style="border-collapse: collapse; white-space: nowrap;"><b><font color="#000000"><span style="font-weight: normal;">But you much check the convergence of the occupation value.</span></font></b></span></font></div>
<div><span style="border-collapse: collapse; white-space: nowrap;"><br></span></div><div><span style="border-collapse: collapse; white-space: nowrap;"><a href="http://blog.sina.com.cn/s/blog_5f15ead20100d1ki.html" target="_blank">http://blog.sina.com.cn/s/blog_5f15ead20100d1ki.html</a></span></div>
<div><span style="border-collapse: collapse; white-space: nowrap;">There are some convergence test result. I hope it will give you some help：）</span></div>
<div><font color="#00681c"><span style="border-collapse: collapse; white-space: nowrap;"><b><font color="#000000"><span style="font-weight: normal;"><br>
</span></font></b></span></font><br><div class="gmail_quote"><div><div></div><div class="h5">On Sat, Sep 12, 2009 at 6:15 AM, udayagiri sai babu <span dir="ltr"><<a href="mailto:udayagiri3@gmail.com" target="_blank">udayagiri3@gmail.com</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><div></div><div class="h5">
Dear all<br>Can somebody clearly tell me how to define occupations from input. I cant find much about that in this forum. The card "occupations" described in the example 11 for Al is not at all clear to me. What are those values mean. Looking forward to your help....<br>
<font color="#888888">
<br clear="all"><br>-- <br>U.Saibabu<br>PhD student,<br>Deformation mechanisms modeling group,<br>Materials engineering department,<br>IISc Bangalore,<br>India.<br><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>U.Saibabu<br>PhD student,<br>Deformation mechanisms modeling group,<br>Materials engineering department,<br>IISc Bangalore,<br>India.<br><br>