<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">I tried to run your input with both the k-point grid you provided and with<div class="">K_POINTS (automatic)<br class="">4 4 4 1 1 1</div><div class=""><br class=""></div><div class="">but no symmetry and 32 k-points are found in both cases. The reason why pw.x does not uses only the then k-points you provide is that it understands that you provide a k-point grid that is compatible with some symmetry but that symmetry is not found. So, if two k-points, let’s say k1 and k2, are equivalent by symmetry, the run should use only k1 with weight 2 , but if symmetry is not found the grid you provide is “completed” so as to span the full Brillouin zone.</div><div class=""><br class=""></div><div class="">So the problem is reverted to why symmetry is not found. The reason is that (I guess) you specify atomic coordinates in flat coordinates, whereas they are likely to be expressed in crystal coordinates.</div><div class=""><br class=""></div><div class="">If you try to replace</div><div class="">ATOMIC_POSITIONS (alat)</div><div class="">with</div><div class="">ATOMIC_POSITIONS (crystal)</div><div class=""><br class=""></div><div class="">with </div><div class=""><div class="">K_POINTS (automatic)<br class="">4 4 4 1 1 1</div><div class="">then pw.x correctly (unless other possible errors in the input file!) gives you 12 Sym.Ops. (with inversion) and</div><div class=""> number of k points= 10 gaussian broad. (Ry)= 0.0050 ngauss = -1<br class=""> cart. coord. in units 2pi/a_0<br class=""> k( 1) = ( 0.0000000 0.0000000 0.1304249), wk = 0.0625000<br class=""> k( 2) = ( -0.5057234 -0.2919796 0.2173748), wk = 0.1875000<br class=""> k( 3) = ( 1.0114469 0.5839591 -0.0434750), wk = 0.1875000<br class=""> k( 4) = ( 0.5057234 0.2919796 0.0434750), wk = 0.1875000<br class=""> k( 5) = ( -0.5057234 0.2919796 0.3043247), wk = 0.1875000<br class=""> k( 6) = ( 1.0114469 1.1679182 0.0434750), wk = 0.3750000<br class=""> k( 7) = ( 0.5057234 0.8759387 0.1304249), wk = 0.3750000<br class=""> k( 8) = ( 1.0114469 -0.5839591 -0.2173748), wk = 0.1875000<br class=""> k( 9) = ( 0.0000000 0.0000000 0.3912746), wk = 0.0625000<br class=""> k( 10) = ( 1.5171703 0.8759387 0.1304249), wk = 0.1875000</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Visualizing the structure with xcrysden would have been helpful to understand that the input structure you provided were not what you want to provide!!</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Also, if you want to use k-points provided by another code, be sure that the reciprocal (or direct) vector defining the unit cell are the same in both codes, because</div><div class="">there can be more than one choice on the unit cell vectors.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 07 May 2015, at 10:44, Manuel Pérez Jigato <<a href="mailto:manuel.perez@list.lu" class="">manuel.perez@list.lu</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><p style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><font size="2" face="sans-serif" class="">hi again</font><br class=""><br class=""><font size="2" face="sans-serif" class="">just in case this information could be helpful, let me add to my former message that the original k-point set generated with abinit and introduced by hand<span class="Apple-converted-space"> </span></font><br class=""><font size="2" face="sans-serif" class="">in order to run pwscf, are based on a monkhorst-pack grid 4x4x4, which is shifted by 1/2 1/2 1/2. On the other hand, the correct space group is ITA number 166</font><br class=""><font size="2" face="sans-serif" class="">(R-3m:R), ie the primitive cell with 4 atoms</font><br class=""><br class=""><font size="2" face="sans-serif" class="">thanks a lot</font><br class=""><br class=""><font size="2" face="sans-serif" class="">Manuel</font><br class=""><br class=""><font size="2" face="sans-serif" class="">Dr Manuel Pérez Jigato, Chargé de Recherche<br class="">Luxembourg Institute of Science and Technology (LIST)<br class="">Materials Research and Technology (MRT)<br class="">41 rue du Brill<br class="">L-4422 BELVAUX<br class="">Grand-Duché de Luxembourg<br class="">Tel (+352) 47 02 61 - 584<br class="">Fax (+352) 47 02 64<br class="">e-mail <a href="mailto:manuel.perez@list.lu" class="">manuel.perez@list.lu</a><br class=""></font><br class=""><br class=""><span id="cid:1__=4EBBF4ADDFBC146C8f9e8a93df938690@list.lu"><graycol.gif></span><font size="2" color="#424282" face="sans-serif" class="">Manuel Pérez Jigato ---07/05/2015 10:33:09---hello I am a newcomer to pwscf, and I would like to report a problem with the</font><br class=""><br class=""><font size="1" color="#5F5F5F" face="sans-serif" class="">From: </font><font size="1" face="sans-serif" class="">Manuel Pérez Jigato <<a href="mailto:manuel.perez@list.lu" class="">manuel.perez@list.lu</a>></font><br class=""><font size="1" color="#5F5F5F" face="sans-serif" class="">To: </font><font size="1" face="sans-serif" class="">"PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" class="">pw_forum@pwscf.org</a>>,<span class="Apple-converted-space"> </span></font><br class=""><font size="1" color="#5F5F5F" face="sans-serif" class="">Date: </font><font size="1" face="sans-serif" class="">07/05/2015 10:33</font><br class=""><font size="1" color="#5F5F5F" face="sans-serif" class="">Subject: </font><font size="1" face="sans-serif" class="">[Pw_forum] problem with K_POINTS introduced by hand (input and output files enclosed)</font><br class=""><font size="1" color="#5F5F5F" face="sans-serif" class="">Sent by: </font><font size="1" face="sans-serif" class=""><a href="mailto:pw_forum-bounces@pwscf.org" class="">pw_forum-bounces@pwscf.org</a></font><br class=""></p><hr width="100%" size="2" align="left" noshade="" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; color: rgb(128, 145, 165);" class=""><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><font size="2" face="sans-serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">hello</font><font size="3" face="serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></font><font size="2" face="sans-serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">I am a newcomer to pwscf, and I would like to report a problem with the K_POINTS option of the input file. When I try to input the k-points by hand,<span class="Apple-converted-space"> </span><br class="">the program pwscf runs fine, but, only after generating a completely different set of k-points, ie, ignoring my input K-POINT data.</font><font size="3" face="serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><i class="">(See attached file: dela.out)</i></font><font size="2" face="sans-serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">For a rhombohedral cell (ibrav 5), I have introduced in the input 10 kpoints, which originally where generated as the probably most economic set<span class="Apple-converted-space"> </span><br class="">(pwscf generates 32 points, but it is unclear to me whether they correspond to the full-zone or else, to the IBZ). I have generated the 10 k-points<br class="">from abinit, and they are expressed in "reduced/fractional-coordinates", which I seem to match to the option "crystal" in K_POINTS entry of pwscf<span class="Apple-converted-space"> </span><br class="">(for me it is important to have exactly the same k-points in both programs). If you look inside the output file file.out from the pwscf run, the first strange<br class="">thing that turns up is "No symmetry found", and the second thing is the 32 k-points, which, furthermore, all have the same weight, consistently with<br class="">the full zone</font><font size="3" face="serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></font><font size="2" face="sans-serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">will you please clarify this further? in case this is a symmetry problem, will you please let me know where in the input file I have made a mistake?</font><font size="3" face="serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></font><font size="2" face="sans-serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">thanks a lot</font><font size="3" face="serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></font><font size="2" face="sans-serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">Manuel</font><font size="3" face="serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></font><font size="2" face="sans-serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">PS the input file is<span class="Apple-converted-space"> </span></font><font size="3" face="serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></font><font size="2" face="sans-serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">&control<br class="">calculation='scf'<br class="">prefix='delacubo2'<br class="">restart_mode='from_scratch'<br class="">pseudo_dir='./'<br class="">outdir='./'<br class="">tstress=.true.<br class="">tprnfor=.true.<br class="">/<br class="">&system<br class="">ibrav=5<br class="">celldm(1)=10.85761474894d0<br class="">celldm(4)=0.87781332d0<br class="">nat=4<br class="">ntyp=3<br class="">ecutwfc=30.0D0<br class="">occupations='smearing'<br class="">smearing='marzari-vanderbilt'<br class="">degauss=0.005D0<br class="">nbnd=24<br class="">/<br class="">&electrons<br class="">mixing_mode='plain'<br class="">mixing_beta=0.7D0<br class="">startingwfc ='atomic'<br class="">conv_thr=1.D-08<br class="">diagonalization='david'<br class="">/<br class="">ATOMIC_SPECIES<br class="">Cu 63.546 cu.upf<br class="">B 10.811 b.upf<br class="">O 15.999 o.upf<br class="">ATOMIC_POSITIONS (alat)<br class="">Cu 0.00000 0.00000 0.00000 0 0 0<br class="">B 0.50000 0.50000 0.50000 0 0 0<br class="">O 0.11111 0.11111 0.11111 0 0 0<br class="">O 0.88889 0.88889 0.88889 0 0 0<br class="">K_POINTS (crystal)<br class="">10<br class=""> 1.25000000E-01 1.25000000E-01 1.25000000E-01 1<br class=""> 3.75000000E-01 1.25000000E-01 1.25000000E-01 3<br class=""> -3.75000000E-01 1.25000000E-01 1.25000000E-01 3<br class=""> -1.25000000E-01 1.25000000E-01 1.25000000E-01 3<br class=""> 3.75000000E-01 3.75000000E-01 1.25000000E-01 3<br class=""> -3.75000000E-01 3.75000000E-01 1.25000000E-01 6<br class=""> -1.25000000E-01 3.75000000E-01 1.25000000E-01 6<br class=""> -3.75000000E-01 -3.75000000E-01 1.25000000E-01 3<br class=""> 3.75000000E-01 3.75000000E-01 3.75000000E-01 1<br class=""> -3.75000000E-01 3.75000000E-01 3.75000000E-01 3</font><font size="3" face="serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></font><font size="2" face="sans-serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">-----------------------------------------------------------------------------------------------------</font><font size="3" face="serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""></font><font size="2" face="sans-serif" style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">Dr Manuel Pérez Jigato, Chargé de Recherche<br class="">Luxembourg Institute of Science and Technology (LIST)<br class="">Materials Research and Technology (MRT)<br class="">41 rue du Brill<br class="">L-4422 BELVAUX<br class="">Grand-Duché de Luxembourg<br class="">Tel (+352) 47 02 61 - 584<br class="">Fax (+352) 47 02 64<br class="">e-mail <a href="mailto:manuel.perez@list.lu" class="">manuel.perez@list.lu</a>[attachment "dela.out" deleted by Manuel Pérez Jigato/LIST]<span class="Apple-converted-space"> </span></font><tt style="font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; 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-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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