Dear Paolo,
I tested the patch.
Now it works fine. Apart from the fact that in the dynamical matrix file
there is a missing space between the number of atoms and the ibrav.
Dynamical matrix file
Normal modes for LTS
3 24-13 11.6858807 1.7310209 1.9612353 0.0000000 -0.1716636
0.0000000
1 'Li ' 6326.3344846401033
2 'Ti ' 43628.101538145485
3 'S ' 29220.902402760657
1 1 -0.2551129775 1.0067864328 0.0003655873
2 1 0.0868228665 1.0067864328 0.9654301883
3 1 -0.0814672444 0.7237592561 1.9312259639
4 1 -0.4234030885 0.7237592561 0.9661613629
5 1 -0.0841450555 0.1440253503 0.4828978878
6 1 -0.2524351665 1.5865203386 1.4486936634
7 1 0.0816412520 0.4326364222 0.9657957756
8 1 -0.2499313629 0.4326364222 -0.0000000000
9 2 -0.0841450555 0.7208688888 0.4828978878
10 2 -0.2524351665 1.0096768001 1.4486936634
11 2 -0.0841450555 1.2956752604 0.4828978878
12 2 -0.2524351665 0.4348704285 1.4486936634
13 3 -0.2326906602 1.0100457453 0.7084879251
14 3 0.0644005493 1.0100457453 0.2573078505
15 3 -0.1038895617 0.7204999436 1.2231036261
16 3 -0.4009807712 0.7204999436 1.6742837007
17 3 0.0922547561 0.4498166326 0.2575012773
18 3 -0.2605448671 0.4498166326 0.7082944983
19 3 -0.4288349780 1.2807290563 1.6740902739
20 3 -0.0760353549 1.2807290563 1.2232970529
21 3 -0.5764185202 1.0245767265 1.2212468201
22 3 0.0715481872 1.0245767265 1.6761405067
23 3 0.2398382982 0.7059689624 0.7103447311
24 3 -0.4081284092 0.7059689624 0.2554510445
......
Which file I've to modify to correct this error?
Thanks a lot and best regards,
Mauro.
Il giorno gio 4 giu 2020 alle ore 16:07 Mauro Sgroi <
maurofrancesco.sg...@gmail.com> ha scritto:
> 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 <
> paul...@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.sg...@gmail.com <mailto:maurofrancesco.sg...@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.gianno...@gmail.com <mailto:p.gianno...@gmail.com>> ha scritto:
>> >
>> > On Tue, Jun 2, 2020 at 8:08 PM Mauro Sgroi
>> > <maurofrancesco.sg...@gmail.com
>> > <mailto:maurofrancesco.sg...@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>)
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>> >
>> > _______________________________________________
>> > Quantum ESPRESSO is supported by MaX
>> > (www.max-centre.eu/quantum-espresso
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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
>> >
>> >
>> > _______________________________________________
>> > Quantum ESPRESSO is supported by MaX (
>> www.max-centre.eu/quantum-espresso)
>> > users mailing list users@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@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
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