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

[Paolo Giannozzi]

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>
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> 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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-- 
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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