<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">Well, you are wrong. k-points generated by kvecs_FS.x can not be used for scf calculation. They are designed for nscf calculations (to map the Fermi surface), given in units of 2\pi/a and are Cartesian. <br><br>Bests,<br>Eyvaz.<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;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Mon, April 18, 2011 3:12:26 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Prolems with tetrahedra
method<br></font><br>
<div>Dear Eyvaz Isaev</div>
<div> </div>
<div>This is the input file.</div>
<div> </div>
<div> &control<br> calculation='scf'<br> restart_mode='from_scratch',<br> pseudo_dir = '/home1/ymqian/soft/pwscf/psudo',<br> outdir='./scfx'<br> prefix='NaR',<br>
tstress = .true.<br> /<br> &system<br> ibrav = 7, celldm(1) =7.767722331091487, celldm(3)=3.564658800632527,<br> nat= 7, ntyp= 4, nbnd=60<br> ecutwfc = 45.0, ecutrho = 400.0<br> occupations='tetrahedra',<br>
nspin=1,<br> /<br> &electrons<br> diagonalization='david'<br> conv_thr = 1.0e-7<br> mixing_beta = 0.7<br> /<br>ATOMIC_SPECIES<br>Na 22.98977 Na.pbe-sp-van_ak.UPF<br>Fe 55.845 Fe.pbe-sp-van.UPF<br>
Se 78.96 Se.pbe-van.UPF<br>O 15.9994 O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS {crystal}<br>Na 0.500 0.500 0.1636801516544324<br>Na 0.000 0.000 0.3363198483455676<br>Fe 0.500 0.000 0.0000000000000000<br>
Fe 0.000 0.500 0.0000000000000000<br>Se 0.000 0.000 0.1090917831789682<br>Se 0.500 0.500 0.3909082168210318<br>O 0.500 0.500 0.0000000000000000<br>K_POINTS {crystal}<br> 729<br> 0.000000 0.000000 0.000000 1.00<br>
0.000000 0.000000 0.125000 1.00<br> 0.000000 0.000000 0.250000 1.00<br> 0.000000 0.000000 0.375000 1.00<br> 0.000000 0.000000 0.500000 1.00<br> 0.000000 0.000000 0.625000 1.00<br>
0.000000 0.000000 0.750000 1.00<br> 0.000000 0.000000 0.875000 1.00<br> 0.000000 0.000000 1.000000 1.00 <br> ..............................<br></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 class="im"><b><span style="font-weight: bold;"><br>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></div>
<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>
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<div class="im">
<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>
<div>> fro/m tetrahedra : error # 1
<div class="im"><br>> cannot remap grid on k-point list <br></div></div>
<div> <br>Please submit your input file.<br><br></div>
<div class="im">
<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> <br>For total DOS calculations.<br><br>Bests,<br>Eyvaz.<br><br></div>
<div> </div></div>
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<div></div>
<div class="h5">
<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>
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<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>
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<div>1>I can not calculated projected density of state (PDOS) with projwfc.x .</div><br></div>
<div>
<div>> 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>
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<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> <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>
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<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>
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<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>
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<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></div></div></div></div></div></div><br>_______________________________________________<br>Pw_forum mailing list<br><a rel="nofollow" ymailto="mailto:Pw_forum@pwscf.org" target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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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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