<div>Dear PWscf user</div>
<div> I met several prolems for the calculation of Projected density of state and Ferim surface, for the first step of scf calcualtion I use the tetrahedra method,</div>
<div> then </div>
<div> </div>
<div>1>I can not calculated projected density of state (PDOS) with projwfc.x .</div>
<div> It always the same error :</div>
<div> </div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from projwfc : error # 239<br> reading inputpp namelist<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> stopping ...</div>
<div> </div>
<div> </div>
<div> 2> When I use the kvecs_FS.x to generate the k-points for the nscf calculation, the output return :</div>
<div> <br clear="all"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from tetrahedra : error # 1<br> cannot remap grid on k-point list<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> stopping ...</div>
<div> </div>
<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>
<div>3> I contiune my nscf calcualtion with tetrahedra method to plot the band structure along high symmetry lines but there is not prolem, I check all the k-point are within</div>
<div> first Brillouin zone. </div>
<div> </div>
<div> </div>
<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>
<div> Thank you</div>
<div> </div>
<div><br>-- <br></div>
<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>