Should I provide the input script ?<br><br><div class="gmail_quote">On Sun, Oct 16, 2011 at 6:21 PM, swapnil chandratre <span dir="ltr"><<a href="mailto:swapnil.chandratre@gmail.com">swapnil.chandratre@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hi,<div><br></div><div>I am trying to calculate the polarization developed in BN on application of uniform strain. I perform scf and when I implement nscf, i get the following error, can anyone suggest how to rectify this error, I tried couple of other k points grid as well. </div>
<div><br></div><div><div>=================================================</div><div> POLARIZATION CALCULATION</div><div> !!! NOT THOROUGHLY TESTED !!!</div><div> --------------------------------------------------</div>
<div><br></div><div> error: translated G= -7.9872523452569705E-002 -4.6114422721026151E-002 </div><div> 0.000000000000000 with crystal coordinates 0 -1 </div><div> 0 corresponds to ng= 0 but G(ng)= </div>
<div> 2.3840890707246431E-318 0.000000000000000 2.6154902494896244E-316</div><div> probably because G_par is NOT a reciprocal lattice vector </div><div> Possible choices as smallest G_par:</div><div> i= 1 G= 0.000000000000000 0.000000000000000 </div>
<div> 0.000000000000000 </div><div> i= 2 G= 0.000000000000000 0.000000000000000 </div><div> -0.1666666666666667 </div><div><br></div><font color="#888888"><div><br></div><div><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)-<a href="tel:713-294-9546" value="+17132949546" target="_blank">713-294-9546</a><br>
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</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>