<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><br><div>Inizio messaggio inoltrato:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="5" color="#000000" style="font: 16.0px Helvetica; color: #000000"><b>Da: </b></font><font face="Helvetica" size="5" style="font: 16.0px Helvetica">Gabriele Sclauzero <<a href="mailto:gurlomail@gmail.com">gurlomail@gmail.com</a>></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="5" color="#000000" style="font: 16.0px Helvetica; color: #000000"><b>Data: </b></font><font face="Helvetica" size="5" style="font: 16.0px Helvetica">04 novembre 2009 9:43:12 GMT+01:00</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="5" color="#000000" style="font: 16.0px Helvetica; color: #000000"><b>A: </b></font><font face="Helvetica" size="5" style="font: 16.0px Helvetica">PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="5" color="#000000" style="font: 16.0px Helvetica; color: #000000"><b>Oggetto: </b></font><font face="Helvetica" size="5" style="font: 16.0px Helvetica"><b>Re: [Pw_forum] LDA+U problem on Mac</b></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> </div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 04/nov/09, alle ore 04:04, Mulazzi Mattia ha scritto:</div><br><blockquote type="cite"><div><br><blockquote type="cite"><blockquote type="cite">About the LDA+U, I did more testing on it both on my PC (using<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">cygwin under WinXP) and on the Mac. The cygwin compilation<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">recognises without problems the V pseudopotential included in the QE<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">library. The same calculations done on the Mac require first a<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">small modification of the tabd.f90 file.<br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Not only! As I said also set_hubbard_l.f90 needs to be modified<br></blockquote><blockquote type="cite">accordingly. For the moment, you can take those two files from 4.1.1<br></blockquote><blockquote type="cite">and put in 4.0.5 version (and recompile). They should work.<br></blockquote><br>I did not need to modify the set_hubbard_l.f90 file to have the LDA+U <br>running, but just the tab_d.f90.<br></div></blockquote><div><br></div>This sounds strange to me! If I remember well, there should be a check in both subroutines, and the program should stop complaining if either of the two subroutines has not been modified properly. Be careful that you might not be obtaining correct results. You should check that Hubbard_l=2 (it shuold be written at the beginning of output) and starting local occupation on V is 3 (nsum=3 before the first iteration).</div><div><br><blockquote type="cite"><div><blockquote type="cite">This is strange. Anyway keep in mind that the problem shows up only if<br></blockquote><blockquote type="cite">you put the +U on the single-character named species.<br></blockquote><br>I checked and there is also a segmentation fault when I use the MnS2 <br>system, and for it also when I do a calculation with one Mn atom per <br>cell there is a segmentation fault. On the other hand a calculation <br>with two Mn atoms, Mn1 and Mn2, does not give a segmentation fault. So <br>the problem is not in the atomic pseudopotential naming.<br></div></blockquote><div><br></div><br><blockquote type="cite"><div><blockquote type="cite"><br></blockquote><blockquote type="cite">Yes it is not a problem of the PP. If you still have problems, after<br></blockquote><blockquote type="cite">replacing those two files of above, or using V1 in place of V, please<br></blockquote><blockquote type="cite">report it.<br></blockquote><br>I did a test after changing from V.pbe-n-van.UPF to V1.pbe-n-van.UPF, <br>but I still have the segmentation fault.<br></div></blockquote><div><br></div><div><div>Can you please send me some input files which give the crash (together with details of compilation and QE version used)</div><div><br></div></div><br><blockquote type="cite"><div><br><blockquote type="cite">HTH<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">GS<br></blockquote><blockquote type="cite">PS: After all, I'm still a bit surprised that this problem I mentioned<br></blockquote><blockquote type="cite">shows up as a segmentaion fault. Maybe it is something else...<br></blockquote>At first I thought about a compiler bug (as suggested in the QE <br>troubleshooting pages), but it is quite unlikely it is the case. Why <br>should the compiler be buggy only with a one atom per cell system.<br></div></blockquote><div><br></div><div>I've always been told that g95 is not much reliable to do serious calculations, since it may contain many bugs. Can you recompile with gfortran, it is free software as well. You could also try with ifort, but you need a license for Mac.</div><div><br></div><div>Gabriele -- SISSA & Democritos</div><div><br></div><blockquote type="cite"><div><br>Mattia<br><br>FPR Fellow of RIKEN at Spring8<br>Excitation Order Research Team<br>1-1-1 Sayo-cho Sayo-gun, Hyogo<br>Japan<br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><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: medium; 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: 0px; "><span class="Apple-style-span" style="font-size: 16px; "><div><i><font class="Apple-style-span" color="#7E7E7E"><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">§ Gabriele Sclauzero §</font></i></div><div><i><font class="Apple-style-span" color="#7E7E7E"> email: <a href="mailto:gurlomail@gmail.com">gurlomail@gmail.com</a></font></i></div><div><i><font class="Apple-style-span" color="#7E7E7E"> office: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a></font></i></div><div><i><font class="Apple-style-span" color="#7E7E7E"> +39 040 3787511</font></i></div><div><font class="Apple-style-span" color="#7E7E7E"><i> skype: gurlonotturno</i></font></div></span></span> </div><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: medium; 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: 0px; "><span class="Apple-style-span" style="font-size: 16px; "><div><i><font class="Apple-style-span" color="#7E7E7E"><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">§ Gabriele Sclauzero §</font></i></div><div><i><font class="Apple-style-span" color="#7E7E7E"> email: <a href="mailto:gurlomail@gmail.com">gurlomail@gmail.com</a></font></i></div><div><i><font class="Apple-style-span" color="#7E7E7E"> office: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a></font></i></div><div><i><font class="Apple-style-span" color="#7E7E7E"> +39 040 3787511</font></i></div><div><font class="Apple-style-span" color="#7E7E7E"><i> skype: gurlonotturno</i></font></div></span></span> </div><br></body></html>