<div dir="ltr">are you doing a spin-polarized calculation? Because usually in spin polarized cal. the code uses 2 k-pts....one for spin up and one for spin down.<br><br>Prasenjit.<br><br><div class="gmail_quote">2008/7/23 Padmaja Patnaik <<a href="mailto:padmaja_patnaik@yahoo.co.uk">padmaja_patnaik@yahoo.co.uk</a>>:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">
Dear All<br><br>While performing the scf calculations for a super cell i am using k-points as Gamma. So the expected output file should reflect :<br><pre>number of k points= 1<br> cart. coord. in units 2pi/a_0<br>
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000<br><br></pre><br><pre>But in the calculations for 128 atoms supercell, with an <br>impurity or vacancy is giving the following lines in oputput file:<br><br>
<br>number of k points= 2<br> cart. coord. in units 2pi/a_0<br>k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000<br>k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000<br><br><br>
Can anyone plese suggest why is it so?<br><br>Regards<br><font color="#888888">Padmaja<br></font></pre><div class="WgoR0d"><br></div></td></tr></tbody></table><div class="WgoR0d"><br>
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