Hi Paolo<br><br>Does it mean that instead of improving k points, i need to improve geometry , or the unit cell dimensions, etc. Sorry if the question sounds too immature. <br><div class="gmail_quote">On Mon, Oct 17, 2011 at 2:34 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im">On Sun, 2011-10-16 at 18:21 -0500, swapnil chandratre wrote:<br>
<br>
> can anyone suggest how to rectify this error<br>
<br>
</div>format the error messgae and it will look like a suggestion:<br>
<br>
> translated G= -7.987E-2 -4.6114E-002 0.0<br>
<div class="im">> with crystal coordinates 0 -1 0<br>
</div>> corresponds to ng= 0 but G(ng)= 0.0 0.0 0.0<br>
<div class="im">> probably because G_par is NOT a reciprocal lattice vector<br>
> Possible choices as smallest G_par:<br>
</div>> i= 1 G= 0.00 0.00 0.00<br>
> i= 2 G= 0.00 0.00 -0.1666666666666667<br>
<br>
P.<br>
<font color="#888888">--<br>
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br>
<br>
<br>
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</font></blockquote></div><br><br clear="all"><div><br></div>-- <br>Regards,<br>Swapnil Chandratre<br>Graduate Student<br>Dept. of Mechanical Engineering,<br>University of Houston,<br>Houston, TX<br>(M)-713-294-9546<br>