<div>Dear Eyvaz Isaev </div>
<div> Thank you for your reply, it is very kind of you,</div>
<div>
<div class="im">
<div><font color="#ff0000">2> When I use the kvecs_FS.x to generate the k-points for the nscf calculation, the output return :</font></div></div>
<div class="im"><font color="#ff0000"> <br>> from tetrahedra : error # 1<br>> cannot remap grid on k-point list <br></font><br></div>
<div><font color="#33cc00">I can not understand this, because kvecs_FS is not related with any program, in particular, to tetrahedra, who complains.<br></font></div>
<div><font color="#33cc00"> </font></div>
<div><br>what I mean is when I use the kvec_FS.x to generate the k-points and add the k-points to the the input file for the nscf calculation</div>
<div> I run the pw.x the output give </div>
<div> </div>
<div>> from tetrahedra : error # 1<br>> cannot remap grid on k-point list <br></div>
<div> </div>
<div><font color="#33cc00">For example, to calculate electron-phonon coupling coefficient, for isolated systems, etc., etc., <br><br></font></div>
<div>There are so many case that you can't use tetrahedra method, or can you tell me for which case that the tetrehedra method can be used safely?.</div>
<div> </div>
<div>Thank you. </div></div>
<div><font color="#000000">
<div><br><br></div></font></div>
<div class="gmail_quote">2011/4/18 Eyvaz Isaev <span dir="ltr"><<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>></span><br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">
<div>
<div style="FONT-FAMILY: times new roman, new york, times, serif; FONT-SIZE: 12pt">Hi,<br>
<div style="FONT-FAMILY: times new roman, new york, times, serif; FONT-SIZE: 12pt"> <br>
<div style="FONT-FAMILY: times new roman, new york, times, serif; FONT-SIZE: 12pt"><font size="2" face="Tahoma">
<hr size="1">
<b><span style="FONT-WEIGHT: bold">From:</span></b> yumin qian <<a href="mailto:yuminqian@gmail.com" target="_blank">yuminqian@gmail.com</a>><br><b><span style="FONT-WEIGHT: bold"> </span></b></font>
<div class="im">
<div>1>I can not calculated projected density of state (PDOS) with projwfc.x .</div><br></div>
<div>
<div class="im">> from projwfc : error # 239<br>> reading inputpp namelist<br><br></div>Something is wrong in your inputpp file. Please check it carefully. In PDOS calculations tetrahedra is not implemented/allowed.<br>
<br></div>
<div class="im">
<div>2> When I use the kvecs_FS.x to generate the k-points for the nscf calculation, the output return :</div></div>
<div>
<div class="im"> <br>> from tetrahedra : error # 1<br>> cannot remap grid on k-point list <br><br></div>I can not understand this, because kvecs_FS is not related with any program, in particular, to tetrahedra, who complains.<br>
<br></div>
<div class="im">
<div>>I find that not all of the generated k-points are within the first Brillouin zone, is there any one tell >me what is the problem?</div></div>
<div> <br>These k-vectors are distributed over the full BZ, not only in the first BZ.<br><br></div>
<div class="im">
<div>>another quesiton, I think that tetrahedra method can not be used in every case in PWSCF, except >for the force calculation that tetrahedra method may cause prolems, who can tell me, where we >can not use tetrahedra method</div>
</div>
<div> <br>For example, to calculate electron-phonon coupling coefficient, for isolated systems, etc., etc., <br><br>Bests,<br>Eyvaz.<br></div>
<div class="hm">
<div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>
<a href="mailto:isaev@ifm.liu.se" target="_blank">isaev@ifm.liu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com" target="_blank">eyvaz_isaev@yahoo.com</a>
<div><br></div> <br> </div></div></div></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>
<div>Best Regards </div>
<div>Sincerely Y. M. Qian (Ç®ÓñÃô)<br>Laboratory of Condensed Matter Theory and Materials Computation <br>Institute of Physics(IOP), Chinese Academy of Sciences(CAS)<br>Tel: + 8610 8264 9827<br><a href="mailto:E-Mail%3Ayuminqian@gmail.com" target="_blank">E-Mail: yuminqian@gmail.com</a> <br>
P.O.Box 603 Beijing 100190<br>China </div><br>