Dear <span class="Apple-style-span" style="font-family: 'times new roman', 'new york', times, serif; font-size: 16px; border-collapse: collapse; ">Mahkameh Vaziri:</span><div><span class="Apple-style-span" style="font-family: 'times new roman', 'new york', times, serif; font-size: 16px; ">The energy difference between (2 2 5 0 0 0) and (2 2 5 1 1 1) indicates</span></div>
<div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif" size="4"><span class="Apple-style-span" style="font-size: 16px;">that you did not get convergence about k mesh.</span></font></div>
<div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br></span></font></div><div><font class="Apple-style-span" face="'times new roman', 'new york', times, serif" size="4"><span class="Apple-style-span" style="font-size: 16px;"><br>
</span></font><div class="gmail_quote">On Sun, Jun 13, 2010 at 6:22 PM, raheleh vaziri <span dir="ltr"><<a href="mailto:mahkameh_va@yahoo.com">mahkameh_va@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><p class="MsoNormal" style="line-height:150%">Dear all,<br></p><p class="MsoNormal" style="line-height:150%"><br></p><p class="MsoNormal" style="line-height:150%">
I have some questions
about the relation
between grid (<span style="font-size:10pt;line-height:150%">nk1,
nk2, nk3) and (k1, k2, k3</span>) offset. I am wondering
if determination of offset depends on the grid or not? </p>
<p class="MsoNormal" style="line-height:150%">Also, when the grid is
even, is the offset certainly odd? </p>
For example,
I calculated energy for a system with <span><span style="background:none repeat scroll 0% 0% transparent">two kinds</span></span> of k_points (2 2 5 0 0 0
and 2 2 5
1 1 1) and I observed<span> </span>different energy for each of them.<br>thanks for any help.<br><br>Mahkameh Vaziri<br> <i><span style="font-size:10pt">PhD student of physical chemistry</span></i><i><span style="font-size:10pt"><br>
K. N. Toosi university of
Technology, Tehran, Iran</span></i>
</div><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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