Dear Wu,<div><br></div><div>This problem is usually due to the shift of kpoints enforced by the symmetry of your unitcell. To avoid it, turn of symmetry in your calculations by adding </div><div>nosym = .true.</div><div><br>
</div><div>to your &system namelist.</div><div><br></div><div>Good luck</div><div>Soroush</div><div><br><div class="gmail_quote">2010/12/21 wumindt2 <span dir="ltr"><<a href="mailto:wumindt2@zju.edu.cn">wumindt2@zju.edu.cn</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear All,<br><br>In the seedname.win file of wannier function calculation, the number of K points has to<br>be equal to the product of n1*n2*n3, where n1, n2 and n3 are the component of <br>
the mp_grid= n1 n2 n3.<br>However, in the nscf calculation, the number of Kpoints is always smaller than the product of n1*n2*n3.<br>For instance, if the mp_grid = 4*4*4 in the nscf calculation, but we may have only 36 Kpoints.<br>
In this case, we can not move on to the wannier calculation.<br><br>So, in order to do wannier calculation, how to get the number of Kpoints equals to the product of mp_grid n1*n2*n3 ?<br><br>Thanks for any help.<br><br>With regards,<br>
Min Wu<br>2010-12-20<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br>Soroush Pakseresht<div>Advanced Science Institute (RIKEN)</div><div>Saitama-Japan</div><br>
</div>