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<div class="gmail_quote">On Wed, Feb 15, 2012 at 10:08 PM, Tribhuwan Pandey <span dir="ltr"><<a href="mailto:tribhuwan.physics@gmail.com">tribhuwan.physics@gmail.com</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote">Hi all ,<br><br> I am doing scf calculation for silicon on 2*2*2 supercell,but pw.x code showing me following error<br>
<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 0<br> from check_atoms : error # 1<br> atoms # 1 and # 4 overlap!<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>Am generating supercell in crystal maker.</blockquote>
<div> Plz Can i know how you are make it by crystal maker?</div>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote">I have tried different combination of supercell but each time i am getting the same error.<br>for the error quoted above my atomic position are as follows<br>
<br>ATOMIC_POSITIONS<br>Si 0.000000 0.000000 0.000000<br>Si 0.500000 0.000000 0.000000<br>Si 0.000000 0.500000 0.000000<br>Si 0.500000 0.500000 0.000000<br>Si 0.000000 0.000000 0.500000<br>
Si 0.500000 0.000000 0.500000<br>Si 0.000000 0.500000 0.500000<br>Si 0.500000 0.500000 0.500000<br>Si 0.125000 0.125000 0.125000<br>Si 0.625000 0.125000 0.125000<br>
Si 0.125000 0.625000 0.125000<br>Si 0.625000 0.625000 0.125000<br>Si 0.125000 0.125000 0.625000<br>Si 0.625000 0.125000 0.625000<br>Si 0.125000 0.625000 0.625000<br>
Si 0.625000 0.625000 0.625000<br>K_POINTS {automatic}<br>4 4 4 0 0 0<br><br><br>I am newbie to quantum espresso .i have no idea how to fix it .<br></blockquote>
<div>You can try it with ibrav=0, by the same atomic coordinates.</div>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote">Can any one help me in this regard.<br><br>thanking you <br><br><br>Warm Regards<br>Tribhuwan pandey<br><br>IISc Bangalore<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>GLA University, Mathura.<br>INDIA.<br><br>