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

[Paolo Giannozzi]

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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