<div dir="ltr"><div dir="ltr">Dear Paolo,<div>I tested the patch.</div><div>Now it works fine. Apart from the fact that in the dynamical matrix file there is a missing space between the number of atoms and the ibrav.</div><div><br></div><div><div>Dynamical matrix file</div><div>Normal modes for LTS</div><div> 3 24-13 11.6858807 1.7310209 1.9612353 0.0000000 -0.1716636 0.0000000</div><div> 1 'Li ' 6326.3344846401033</div><div> 2 'Ti ' 43628.101538145485</div><div> 3 'S ' 29220.902402760657</div><div> 1 1 -0.2551129775 1.0067864328 0.0003655873</div><div> 2 1 0.0868228665 1.0067864328 0.9654301883</div><div> 3 1 -0.0814672444 0.7237592561 1.9312259639</div><div> 4 1 -0.4234030885 0.7237592561 0.9661613629</div><div> 5 1 -0.0841450555 0.1440253503 0.4828978878</div><div> 6 1 -0.2524351665 1.5865203386 1.4486936634</div><div> 7 1 0.0816412520 0.4326364222 0.9657957756</div><div> 8 1 -0.2499313629 0.4326364222 -0.0000000000</div><div> 9 2 -0.0841450555 0.7208688888 0.4828978878</div><div> 10 2 -0.2524351665 1.0096768001 1.4486936634</div><div> 11 2 -0.0841450555 1.2956752604 0.4828978878</div><div> 12 2 -0.2524351665 0.4348704285 1.4486936634</div><div> 13 3 -0.2326906602 1.0100457453 0.7084879251</div><div> 14 3 0.0644005493 1.0100457453 0.2573078505</div><div> 15 3 -0.1038895617 0.7204999436 1.2231036261</div><div> 16 3 -0.4009807712 0.7204999436 1.6742837007</div><div> 17 3 0.0922547561 0.4498166326 0.2575012773</div><div> 18 3 -0.2605448671 0.4498166326 0.7082944983</div><div> 19 3 -0.4288349780 1.2807290563 1.6740902739</div><div> 20 3 -0.0760353549 1.2807290563 1.2232970529</div><div> 21 3 -0.5764185202 1.0245767265 1.2212468201</div><div> 22 3 0.0715481872 1.0245767265 1.6761405067</div><div> 23 3 0.2398382982 0.7059689624 0.7103447311</div><div> 24 3 -0.4081284092 0.7059689624 0.2554510445</div></div><div>......</div><div><br></div><div>Which file I've to modify to correct this error?</div><div>Thanks a lot and best regards,</div><div>Mauro.</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno gio 4 giu 2020 alle ore 16:07 Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com">maurofrancesco.sgroi@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">Dear Paolo and Lorenzo,<div>thanks a lot for the help.</div><div>Best regards,</div><div>Mauro.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno gio 4 giu 2020 alle ore 12:32 Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@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">We had the same problem with ibrav=-12 in the previous version. The <br>
phonon calculation is correct, all that is needed to recover the data is <br>
edit the dynamical matrix files to put the correct value of ibrav.<br>
<br>
hth<br>
<br>
On 6/4/20 12:27 PM, Paolo Giannozzi wrote:<br>
> Oh well. Contrary to what I believed, the Bravais lattices is <br>
> incorrectly written to file in v.6.5, and this makes a cascade of funny <br>
> problems. You need to apply the following patch (in particular, the <br>
> first one) and recompile. I think that the phonon calculations are <br>
> correct, though, so it might still be possible to recover the phonon <br>
> results by simply editing the *.dyn file, removing the incorrect <br>
> structural data and inserting the correct ones<br>
> <br>
> --- 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 <br>
> errore("qexsd_copy_atomic_structure:","alternative axes not recognised", 1)<br>
> END IF<br>
> - CASE(13,14)<br>
> + CASE(13,12)<br>
> IF <br>
> (TRIM(atomic_structure%alternative_axes)=="unique-axis-b") THEN<br>
> ibrav = -ibrav<br>
> ELSE<br>
> <br>
> On Wed, Jun 3, 2020 at 12:43 PM Mauro Sgroi <br>
> <<a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a> <mailto:<a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a>>> <br>
> wrote:<br>
> <br>
> Dear Paolo,<br>
> this is the result of grep -r bravais * in my outdir:<br>
> <br>
> LTS_mono.save/data-file-schema.xml: <atomic_structure nat="8"<br>
> alat="1.168587743315e1" bravais_index="13"><br>
> LTS_mono.save/data-file-schema.xml: <atomic_structure nat="24"<br>
> alat="1.168587743315e1" bravais_index="13"><br>
> LTS_mono.xml: <atomic_structure nat="8" alat="1.168587743315e1"<br>
> bravais_index="13"><br>
> LTS_mono.xml: <atomic_structure nat="24" alat="1.168587743315e1"<br>
> bravais_index="13"><br>
> <br>
> In my output file of pw.x I have bravais-lattice index = <br>
> -13<br>
> <br>
> Thanks a lot and best regards,<br>
> Mauro.<br>
> <br>
> Il giorno mer 3 giu 2020 alle ore 08:56 Paolo Giannozzi<br>
> <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a> <mailto:<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>>> ha scritto:<br>
> <br>
> On Tue, Jun 2, 2020 at 8:08 PM Mauro Sgroi<br>
> <<a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a><br>
> <mailto:<a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a>>> wrote:<br>
> <br>
> Part of the pw.x output file:<br>
> bravais-lattice index = -13<br>
> <br>
> Part of the ph.x output:<br>
> bravais-lattice index = 13<br>
> <br>
> <br>
> ... and this is the origin of the problem. Note however that the<br>
> lattice vectors are correct so is the phonon calculation.<br>
> I am quite sure that this problem was fixed well before the 6.5<br>
> release, though.<br>
> Search for "bravais" in "outdir"/data-file-schema.xml: you<br>
> should find a line (actually two) that looks like<br>
> <atomic_structure nat="24" alat=" 11.6859" bravais_index="13"<br>
> alternative_axes="unique-axis-b">.<br>
> Is this true?<br>
> <br>
> Paolo<br>
> -- <br>
> 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>
> _______________________________________________<br>
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> <br>
> -- <br>
> 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>
> <br>
> _______________________________________________<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>
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> <br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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