<div dir="ltr">thank you for reply. I used ''fixed'' for occupation, and the problem solved.</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sun, May 12, 2013 at 5:53 PM, xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com" target="_blank">nkxirainbow@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear <span style="color:rgb(34,34,34);white-space:nowrap;font-family:arial,sans-serif">shiva mokhavat:</span><div><font color="#222222" face="arial, sans-serif"><span style="white-space:nowrap">     Make sure that </span></font><span style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:nowrap">both</span><span style="color:rgb(34,34,34);font-family:arial,sans-serif;white-space:nowrap"> "</span><span style="white-space:nowrap;color:rgb(34,34,34);font-family:arial,sans-serif">the top of valenc band" and " the bottom of conducting band" locate on your band path.</span></div>


<div><br><div class="gmail_quote"><div><div class="h5">On Sun, May 12, 2013 at 5:58 PM, shiva mokhavat <span dir="ltr"><<a href="mailto:shiva.mokhavat@gmail.com" target="_blank">shiva.mokhavat@gmail.com</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">

<div dir="ltr"><span style="font-family:arial,sans-serif;font-size:13px">dear users</span><div style="font-family:arial,sans-serif;font-size:13px">I am working on GaP compound.I found that experimental studies show 2.35 ev width for it's band gap. when I run bands.x the gap widht is 2.20 ev, but when I run dos.x the gap width is 1.45 ev.I used tetrahedra for nscf in dos, but use smearig for band. I attached my input files. I use espresso 4.3</div>



<div style="font-family:arial,sans-serif;font-size:13px">could anyone help me in this?</div><div style="font-family:arial,sans-serif;font-size:13px">thanks</div></div>
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<br clear="all"><div><br></div>-- <br>____________________________________<br>

Hui Wang<br>School of physics, Fudan University, Shanghai, China
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