<div dir="ltr">Thank you, will be fixed - Paolo<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 11, 2020 at 10:55 AM 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">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" target="_blank">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 Â Â 2019-12-09 13:02:55.000000000 +0000<br>
> +++ b/Modules/qexsd_init.f90 Â Â 2020-05-27 15:39:28.962668033 +0000<br>
> @@ -197,7 +197,7 @@<br>
>Â Â Â Â Â Â ibrav_tgt = Â abs(ibrav)<br>
>Â Â Â Â Â Â ibrav_ptr => ibrav_tgt<br>
>Â Â Â Â Â Â use_alt_axes_ => use_alt_axes<br>
> - Â Â Â Â SELECT CASE(abs(ibrav))<br>
> + Â Â Â Â SELECT CASE(ibrav)<br>
>Â Â Â Â Â Â Â Â CASE(-3)<br>
>Â Â Â Â Â Â Â Â Â use_alt_axes="b:a-b+c:-c"<br>
>Â Â Â Â Â Â Â Â CASE(-5)<br>
> --- a/Modules/qexsd_copy.f90 Â Â 2019-12-09 13:02:55.000000000 +0000<br>
> +++ b/Modules/qexsd_copy.f90 Â Â 2020-04-23 07:04:37.542375866 +0000<br>
> @@ -172,7 +172,7 @@<br>
>Â Â Â Â Â Â Â Â Â Â ELSE<br>
>Â Â Â Â Â Â Â Â Â Â Â Â Â CALL <br>
> errore("qexsd_copy_atomic_structure:","alternative axes not recognised", 1)<br>
>Â Â Â Â Â Â Â Â Â Â END IF<br>
> - Â Â Â Â Â Â CASE(13,14)<br>
> + Â Â Â Â Â Â CASE(13,12)<br>
>Â Â Â Â Â Â Â Â Â Â IF <br>
> (TRIM(atomic_structure%alternative_axes)=="unique-axis-b") THEN<br>
>Â Â Â Â Â Â Â Â Â Â Â Â Â ibrav = -ibrav<br>
>Â Â Â Â Â Â Â Â Â Â 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>
>Â Â Â Dear Paolo,<br>
>Â Â Â this is the result of grep -r bravais * in my outdir:<br>
> <br>
>Â Â Â LTS_mono.save/data-file-schema.xml:Â Â <atomic_structure nat="8"<br>
>Â Â Â alat="1.168587743315e1" bravais_index="13"><br>
>Â Â Â LTS_mono.save/data-file-schema.xml:Â Â <atomic_structure nat="24"<br>
>Â Â Â alat="1.168587743315e1" bravais_index="13"><br>
>Â Â Â LTS_mono.xml:Â Â <atomic_structure nat="8" alat="1.168587743315e1"<br>
>Â Â Â bravais_index="13"><br>
>Â Â Â LTS_mono.xml:Â Â <atomic_structure nat="24" alat="1.168587743315e1"<br>
>Â Â Â bravais_index="13"><br>
> <br>
>   In my output file of pw.x I have bravais-lattice index   =    <br>
>Â Â Â Â -13<br>
> <br>
>   Thanks a lot and best regards,<br>
>Â Â Â Mauro.<br>
> <br>
>Â Â Â Il giorno mer 3 giu 2020 alle ore 08:56 Paolo Giannozzi<br>
>Â Â Â <<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>
>Â Â Â Â Â On Tue, Jun 2, 2020 at 8:08 PM Mauro Sgroi<br>
>Â Â Â Â Â <<a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a><br>
>Â Â Â Â Â <mailto:<a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a>>> wrote:<br>
> <br>
>Â Â Â Â Â Â Â Part of the pw.x output file:<br>
>          bravais-lattice index   =     -13<br>
> <br>
>Â Â Â Â Â Â Â Part of the ph.x output:<br>
>          bravais-lattice index   =      13<br>
> <br>
> <br>
>Â Â Â Â Â ... and this is the origin of the problem. Note however that the<br>
>Â Â Â Â Â lattice vectors are correct so is the phonon calculation.<br>
>Â Â Â Â Â I am quite sure that this problem was fixed well before the 6.5<br>
>Â Â Â Â Â release, though.<br>
>Â Â Â Â Â Search for "bravais" in "outdir"/data-file-schema.xml:Â you<br>
>Â Â Â Â Â should find a line (actually two) that looks like<br>
>Â Â Â Â Â <atomic_structure nat="24" alat=" 11.6859" bravais_index="13"<br>
>Â Â Â Â Â alternative_axes="unique-axis-b">.<br>
>Â Â Â Â Â Is this true?<br>
> <br>
>Â Â Â Â Â Paolo<br>
>Â Â Â Â Â -- <br>
>Â Â Â Â Â Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>Â Â Â Â Â Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>Â Â Â Â Â Phone +39-0432-558216, fax +39-0432-558222<br>
> <br>
>Â Â Â Â Â _______________________________________________<br>
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> <br>
> <br>
> <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>
_______________________________________________<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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</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>
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