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

[Mauro Sgroi]

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> ha scritto:

> On Tue, Jun 2, 2020 at 8:08 PM Mauro Sgroi <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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