<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">I am a bit confused. I thought that the maximum dimension of any irrep of any point group compatible with lattice translations was 3. The number 4 may arise form complications with non-symmorphic groups (such as at the X point of the diamond structure), which I used to me kind of familiar with, but that I do not remember any longer. I am surprised that the need of any irrep larger that 4 may ever arise, but this surprise may well be due to the rustiness of my knowledge in group theory - Cheers - Stefano B<div><br><div><div>On Jan 30, 2009, at 10:45 AM, Eyvaz Isaev wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear Merlin,<br><br>This one is also a famous message, though I did heard about it since long time.<br><br>Well, this means you have more dimension for irreducible reperesentations that allowed by default, max_irr_dim=4. See phcom.f90 for sure.<br><br>So, you can just increase this parameter (up to a reasonable value 6, 8, ... ) in phcom.f90 and recompile ph.x.<br>Then it should work.<br><br>Bests,<br>Eyvaz.<br><br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Condensed Matter Theory Group, Uppsala University, Sweden <br><a href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br><br><br>--- On Fri, 1/30/09, merlin meheut <<a href="mailto:meheut@impmc.jussieu.fr">meheut@impmc.jussieu.fr</a>> wrote:<br><br><blockquote type="cite">From: merlin meheut <<a href="mailto:meheut@impmc.jussieu.fr">meheut@impmc.jussieu.fr</a>><br></blockquote><blockquote type="cite">Subject: [Pw_forum] phonon calculation crashes<br></blockquote><blockquote type="cite">To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></blockquote><blockquote type="cite">Date: Friday, January 30, 2009, 6:19 AM<br></blockquote><blockquote type="cite">Dear all,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I have had a strange crash on a phonon calculation, with<br></blockquote><blockquote type="cite">version <br></blockquote><blockquote type="cite">3.2.3: I have calculated the dynamical matrix of the<br></blockquote><blockquote type="cite">structure at <br></blockquote><blockquote type="cite">gamma, at q-point (0;0.5;-0.5), both without problems, but<br></blockquote><blockquote type="cite">I cannot <br></blockquote><blockquote type="cite">calculate the (0;0;-1) q-point without having this error:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></blockquote><blockquote type="cite"> from set_irr : error # 2<br></blockquote><blockquote type="cite"> npert > max_irr_dim<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I don't know what this means. The structure I am<br></blockquote><blockquote type="cite">calculating is very <br></blockquote><blockquote type="cite">big (80 atoms), so maybe it is related, I don't know.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Follows the input files:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">--------------------------- scf input file:<br></blockquote><blockquote type="cite"> pyrope Pavese 1995 (30K) cubique centre<br></blockquote><blockquote type="cite"> &control<br></blockquote><blockquote type="cite"> calculation = 'scf',<br></blockquote><blockquote type="cite"> restart_mode = 'from_scratch' ,<br></blockquote><blockquote type="cite"> prefix = 'PYROPE',<br></blockquote><blockquote type="cite"> disk_io = 'default' ,<br></blockquote><blockquote type="cite"> pseudo_dir = './',<br></blockquote><blockquote type="cite"> outdir = '/tmp/',<br></blockquote><blockquote type="cite"> tprnfor = .true.,<br></blockquote><blockquote type="cite"> tstress = .true.,<br></blockquote><blockquote type="cite">/&end<br></blockquote><blockquote type="cite">&system<br></blockquote><blockquote type="cite"> ibrav =3, celldm(1)=21.9096,<br></blockquote><blockquote type="cite"> nat =80, ntyp = 4, ecutwfc = 80.0<br></blockquote><blockquote type="cite">/&end<br></blockquote><blockquote type="cite"> &electrons<br></blockquote><blockquote type="cite"> electron_maxstep = 60,<br></blockquote><blockquote type="cite"> conv_thr = 1.d-7 ,<br></blockquote><blockquote type="cite"> mixing_mode = 'plain',<br></blockquote><blockquote type="cite"> startingwfc = 'atomic',<br></blockquote><blockquote type="cite"> mixing_beta = 0.4,<br></blockquote><blockquote type="cite"> diagonalization = 'david_overlap',<br></blockquote><blockquote type="cite">/&end<br></blockquote><blockquote type="cite">ATOMIC_SPECIES<br></blockquote><blockquote type="cite"> Al 26.9815 Al.pbe2<br></blockquote><blockquote type="cite"> Mg 23.9850 Mgpbe1_mt.ncpp<br></blockquote><blockquote type="cite"> Si 27.9769 Si.pbe2<br></blockquote><blockquote type="cite"> O 15.9949 O.pbe<br></blockquote><blockquote type="cite">ATOMIC_POSITIONS crystal<br></blockquote><blockquote type="cite">Si 0.62500000 0.62500000 0.25000000<br></blockquote><blockquote type="cite">(...)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">K_POINTS {crystal}<br></blockquote><blockquote type="cite">1<br></blockquote><blockquote type="cite"> 0.25 0.25 0.25 1<br></blockquote><blockquote type="cite">-------------------------------------------------------------------<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">------------------------------------------nscf input file:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> pyrope Pavese 1995 (30K) cubique centre<br></blockquote><blockquote type="cite"> &control<br></blockquote><blockquote type="cite"> calculation = 'phonon',<br></blockquote><blockquote type="cite"> restart_mode = 'from_scratch' ,<br></blockquote><blockquote type="cite"> prefix = 'PYROPE',<br></blockquote><blockquote type="cite"> disk_io = 'default' ,<br></blockquote><blockquote type="cite"> pseudo_dir = './',<br></blockquote><blockquote type="cite"> outdir = '/tmp/',<br></blockquote><blockquote type="cite"> tprnfor = .true.,<br></blockquote><blockquote type="cite"> tstress = .true.,<br></blockquote><blockquote type="cite">/&end<br></blockquote><blockquote type="cite">&system<br></blockquote><blockquote type="cite"> ibrav =3, celldm(1)=21.9096,<br></blockquote><blockquote type="cite"> nat =80, ntyp = 4, ecutwfc = 80.0<br></blockquote><blockquote type="cite">/&end<br></blockquote><blockquote type="cite"> &electrons<br></blockquote><blockquote type="cite"> electron_maxstep = 60,<br></blockquote><blockquote type="cite"> conv_thr = 1.d-7 ,<br></blockquote><blockquote type="cite"> mixing_mode = 'plain',<br></blockquote><blockquote type="cite"> startingwfc = 'atomic',<br></blockquote><blockquote type="cite"> mixing_beta = 0.4,<br></blockquote><blockquote type="cite"> diagonalization = 'david_overlap',<br></blockquote><blockquote type="cite">/&end<br></blockquote><blockquote type="cite">&phonon<br></blockquote><blockquote type="cite">xqq(1)= 0.0000000, xqq(2)= 0.0000000, xqq(3)= -1.0000000<br></blockquote><blockquote type="cite">/&end<br></blockquote><blockquote type="cite">ATOMIC_SPECIES<br></blockquote><blockquote type="cite"> Al 26.9815 Al.pbe2<br></blockquote><blockquote type="cite"> Mg 23.9850 Mgpbe1_mt.ncpp<br></blockquote><blockquote type="cite"> Si 27.9769 Si.pbe2<br></blockquote><blockquote type="cite"> O 15.9949 O.pbe<br></blockquote><blockquote type="cite">ATOMIC_POSITIONS crystal<br></blockquote><blockquote type="cite">Si 0.62500000 0.62500000 0.25000000<br></blockquote><blockquote type="cite">Si 0.87500000 0.87500000 0.75000000<br></blockquote><blockquote type="cite">(....)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">K_POINTS {crystal}<br></blockquote><blockquote type="cite">1<br></blockquote><blockquote type="cite"> 0.25 0.25 0.25 1<br></blockquote><blockquote type="cite">-------------------------------------------------------------------<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">-----------------------ph input file:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Pyrope m2<br></blockquote><blockquote type="cite"> &inputph<br></blockquote><blockquote type="cite"> amass(1)=26.9815,<br></blockquote><blockquote type="cite"> amass(2)=23.9850,<br></blockquote><blockquote type="cite"> amass(3)=27.9769,<br></blockquote><blockquote type="cite"> amass(4)=15.9949,<br></blockquote><blockquote type="cite"> alpha_mix(1) = 0.7,<br></blockquote><blockquote type="cite"> tr2_ph = 1.0D-16,<br></blockquote><blockquote type="cite"> prefix='PYROPE',<br></blockquote><blockquote type="cite"> fildyn='mat.strelD.bald.m3',<br></blockquote><blockquote type="cite"> epsil =.false.,<br></blockquote><blockquote type="cite"> trans =.true.,<br></blockquote><blockquote type="cite"> zue = .false.,<br></blockquote><blockquote type="cite"> outdir='/tmp/'<br></blockquote><blockquote type="cite">/&end<br></blockquote><blockquote type="cite">0.0 0.0 -1.0000000<br></blockquote><blockquote type="cite">-----------------------------------------------------<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Has anyone an idea on the importance or the origin of this<br></blockquote><blockquote type="cite">error?<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Thanks for any hints,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Best regards,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Merlin Meheut<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">ESS department at UCLA<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">--<br></blockquote><blockquote type="cite">Merlin Méheut<br></blockquote><blockquote type="cite">professional adress:<br></blockquote><blockquote type="cite">595 Charles Young Drive East<br></blockquote><blockquote type="cite">3806 Geology Building<br></blockquote><blockquote type="cite">Los Angeles, California 90095-1597<br></blockquote><blockquote type="cite">United States of America<br></blockquote><blockquote type="cite">tel: 310 825 7934<br></blockquote><blockquote type="cite">cell phone: 310 893 4253<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">----------------------------------------------------------------<br></blockquote><blockquote type="cite">This message was sent using IMP, the Internet Messaging<br></blockquote><blockquote type="cite">Program.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Pw_forum mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; 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color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.sissa.it/~baroni">http://www.sissa.it/~baroni</a> / [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></div></body></html>