[QE-users] Error in routine latgen (13): wrong celldm(3)

[Mauro Sgroi]

Dear Paolo and Lorenzo,
thanks a lot for the help.
Best regards,
Mauro.

Il giorno gio 4 giu 2020 alle ore 12:32 Lorenzo Paulatto <paulatz at gmail.com>
ha scritto:

> We had the same problem with ibrav=-12 in the previous version. The
> phonon calculation is correct, all that is needed to recover the data is
> edit the dynamical matrix files to put the correct value of ibrav.
>
> hth
>
> On 6/4/20 12:27 PM, Paolo Giannozzi wrote:
> > 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
> >
> > --- a/Modules/qexsd_init.f90    2019-12-09 13:02:55.000000000 +0000
> > +++ b/Modules/qexsd_init.f90    2020-05-27 15:39:28.962668033 +0000
> > @@ -197,7 +197,7 @@
> >            ibrav_tgt =  abs(ibrav)
> >            ibrav_ptr => ibrav_tgt
> >            use_alt_axes_ => use_alt_axes
> > -         SELECT CASE(abs(ibrav))
> > +         SELECT CASE(ibrav)
> >               CASE(-3)
> >                  use_alt_axes="b:a-b+c:-c"
> >               CASE(-5)
> > --- a/Modules/qexsd_copy.f90    2019-12-09 13:02:55.000000000 +0000
> > +++ b/Modules/qexsd_copy.f90    2020-04-23 07:04:37.542375866 +0000
> > @@ -172,7 +172,7 @@
> >                   ELSE
> >                         CALL
> > errore("qexsd_copy_atomic_structure:","alternative axes not recognised",
> 1)
> >                   END IF
> > -            CASE(13,14)
> > +            CASE(13,12)
> >                   IF
> > (TRIM(atomic_structure%alternative_axes)=="unique-axis-b") THEN
> >                         ibrav = -ibrav
> >                    ELSE
> >
> > On Wed, Jun 3, 2020 at 12:43 PM Mauro Sgroi
> > <maurofrancesco.sgroi at gmail.com <mailto:maurofrancesco.sgroi at gmail.com>>
>
> > wrote:
> >
> >     Dear Paolo,
> >     this is the result of grep -r bravais * in my outdir:
> >
> >     LTS_mono.save/data-file-schema.xml:    <atomic_structure nat="8"
> >     alat="1.168587743315e1" bravais_index="13">
> >     LTS_mono.save/data-file-schema.xml:    <atomic_structure nat="24"
> >     alat="1.168587743315e1" bravais_index="13">
> >     LTS_mono.xml:    <atomic_structure nat="8" alat="1.168587743315e1"
> >     bravais_index="13">
> >     LTS_mono.xml:    <atomic_structure nat="24" alat="1.168587743315e1"
> >     bravais_index="13">
> >
> >     In my output file of pw.x I have bravais-lattice index     =
> >        -13
> >
> >     Thanks a lot and best regards,
> >     Mauro.
> >
> >     Il giorno mer 3 giu 2020 alle ore 08:56 Paolo Giannozzi
> >     <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com>> ha scritto:
> >
> >         On Tue, Jun 2, 2020 at 8:08 PM Mauro Sgroi
> >         <maurofrancesco.sgroi at gmail.com
> >         <mailto:maurofrancesco.sgroi at gmail.com>> wrote:
> >
> >             Part of the pw.x output file:
> >                   bravais-lattice index     =          -13
> >
> >             Part of the ph.x output:
> >                   bravais-lattice index     =           13
> >
> >
> >         ... and this is the origin of the problem. Note however that the
> >         lattice vectors are correct so is the phonon calculation.
> >         I am quite sure that this problem was fixed well before the 6.5
> >         release, though.
> >         Search for "bravais" in "outdir"/data-file-schema.xml:  you
> >         should find a line (actually two) that looks like
> >         <atomic_structure nat="24" alat=" 11.6859" bravais_index="13"
> >         alternative_axes="unique-axis-b">.
> >         Is this true?
> >
> >         Paolo
> >         --
> >         Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> >         Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >         Phone +39-0432-558216, fax +39-0432-558222
> >
> >         _______________________________________________
> >         Quantum ESPRESSO is supported by MaX
> >         (www.max-centre.eu/quantum-espresso
> >         <http://www.max-centre.eu/quantum-espresso>)
> >         users mailing list users at lists.quantum-espresso.org
> >         <mailto:users at lists.quantum-espresso.org>
> >         https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >     _______________________________________________
> >     Quantum ESPRESSO is supported by MaX
> >     (www.max-centre.eu/quantum-espresso
> >     <http://www.max-centre.eu/quantum-espresso>)
> >     users mailing list users at lists.quantum-espresso.org
> >     <mailto:users at lists.quantum-espresso.org>
> >     https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >
> > --
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200604/4df89f50/attachment.html>