<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">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 <yuminqian@gmail.com><br><b><span style="font-weight: bold;"> </span></b></font><div>1>I can not calculated projected density of state (PDOS) with projwfc.x .</div> <br><div>> from projwfc : error # 239<br>> reading inputpp namelist<br><br>Something is wrong in your inputpp file. Please check it carefully. In PDOS calculations tetrahedra is not implemented/allowed.<br> <br></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>> from tetrahedra : error # 1<br>> cannot remap grid on k-point list <br><br>I can not understand this, because kvecs_FS is not related with any program, in particular, to tetrahedra, who complains.<br><br></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> <br>These k-vectors are distributed over the full BZ, not only in the first BZ.<br><br></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> <br>For example, to calculate electron-phonon coupling coefficient, for isolated systems, etc., etc., <br><br>Bests,<br>Eyvaz.<br></div>
<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>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div> <br> </div></div></div>
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