<div dir="ltr"><div>Oh well. Contrary to what I believed, the Bravais lattices is incorrectly written to file in v.6.5, and this makes a cascade of funny problems. You need to apply the following patch (in particular, the first one) and recompile. I think that the phonon calculations are correct, though, so it might still be possible to recover the phonon results by simply editing the *.dyn file, removing the incorrect structural data and inserting the correct ones<br></div><div><br></div><div>--- a/Modules/qexsd_init.f90 2019-12-09 13:02:55.000000000 +0000<br>+++ b/Modules/qexsd_init.f90 2020-05-27 15:39:28.962668033 +0000<br>@@ -197,7 +197,7 @@<br> ibrav_tgt = abs(ibrav)<br> ibrav_ptr => ibrav_tgt<br> use_alt_axes_ => use_alt_axes<br>- SELECT CASE(abs(ibrav))<br>+ SELECT CASE(ibrav)<br> CASE(-3)<br> use_alt_axes="b:a-b+c:-c"<br> CASE(-5)<br>--- a/Modules/qexsd_copy.f90 2019-12-09 13:02:55.000000000 +0000<br>+++ b/Modules/qexsd_copy.f90 2020-04-23 07:04:37.542375866 +0000<br>@@ -172,7 +172,7 @@<br> ELSE<br> CALL errore("qexsd_copy_atomic_structure:","alternative axes not recognised", 1)<br> END IF<br>- CASE(13,14)</div><div>+ CASE(13,12)</div><div> IF (TRIM(atomic_structure%alternative_axes)=="unique-axis-b") THEN<br> ibrav = -ibrav<br> ELSE</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jun 3, 2020 at 12:43 PM Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com">maurofrancesco.sgroi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear Paolo,<div>this is the result of grep -r bravais * in my outdir:</div><div><br></div><div><div>LTS_mono.save/data-file-schema.xml: <atomic_structure nat="8" alat="1.168587743315e1" bravais_index="13"></div><div>LTS_mono.save/data-file-schema.xml: <atomic_structure nat="24" alat="1.168587743315e1" bravais_index="13"></div><div>LTS_mono.xml: <atomic_structure nat="8" alat="1.168587743315e1" bravais_index="13"></div><div>LTS_mono.xml: <atomic_structure nat="24" alat="1.168587743315e1" bravais_index="13"></div></div><div><br></div><div>In my output file of pw.x I have bravais-lattice index = -13</div><div><br></div><div>Thanks a lot and best regards,</div><div>Mauro.</div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mer 3 giu 2020 alle ore 08:56 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">On Tue, Jun 2, 2020 at 8:08 PM Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a>> wrote:</div><div dir="ltr"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Part of the pw.x output file:<div> bravais-lattice index = -13</div></div></div></div></div></div></div></div></div></div></blockquote><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Part of the ph.x output:</div><div dir="ltr"> bravais-lattice index = 13</div></div></div></div></div></div></div></div></div></div></blockquote><div><br></div><div>... and this is the origin of the problem. Note however that the lattice vectors are correct so is the phonon calculation.</div><div>I am quite sure that this problem was fixed well before the 6.5 release, though. <br></div><div>Search for "bravais" in "outdir"/data-file-schema.xml: you should find a line (actually two) that looks like <br></div><div><atomic_structure nat="24" alat="
11.6859" bravais_index="13" alternative_axes="unique-axis-b">. <br></div><div>Is this true?</div><div><br></div><div>Paolo<br></div></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>