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

[Lorenzo Paulatto]

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
> 
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> 
> 
> -- 
> 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
> 
> 
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-- 
Lorenzo Paulatto - Paris