<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><b><span style="font-weight: bold;"><br>From:</span></b> yumin qian <yuminqian@gmail.com><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><b><span style="font-weight: bold;"> </span></b></font><div><div>>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><font color="#33cc00"> </font><br>
<div> >I run the pw.x the output give </div>
<div> </div>
<div>> fro/m tetrahedra : error # 1<br>> cannot remap grid on k-point list <br></div>
<div> <br>Please submit your input file.<br><br></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> <br>For total DOS calculations.<br><br>Bests,<br>Eyvaz.<br><br></div>
<div> </div></div>
<div class="gmail_quote">2011/4/18 Eyvaz Isaev <span dir="ltr"><<a rel="nofollow" ymailto="mailto:eyvaz_isaev@yahoo.com" target="_blank" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>></span><br>
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<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 face="Tahoma" size="2">
<hr size="1">
<b><span style="font-weight: bold;">From:</span></b> yumin qian <<a rel="nofollow" ymailto="mailto:yuminqian@gmail.com" target="_blank" href="mailto:yuminqian@gmail.com">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>
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<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 rel="nofollow" ymailto="mailto:isaev@ifm.liu.se" target="_blank" href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a rel="nofollow" ymailto="mailto:eyvaz_isaev@yahoo.com" target="_blank" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>
<div><br></div> <br> </div></div></div></div>
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<div>Best Regards </div>
<div>Sincerely Y. M. Qian (钱玉敏)<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 rel="nofollow" ymailto="mailto:E-Mail%3Ayuminqian@gmail.com" target="_blank" href="mailto:E-Mail%3Ayuminqian@gmail.com">E-Mail: yuminqian@gmail.com</a> <br>
P.O.Box 603 Beijing 100190<br>China </div><br>
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