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

Thu Jun 11 10:54:46 CEST 2020

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.sgroi at 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 <
> paulatz at 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.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
>> >
>> >         _______________________________________________
>> >         Quantum ESPRESSO is supported by MaX
>> >         (www.max-centre.eu/quantum-espresso
>> >         <http://www.max-centre.eu/quantum-espresso>)
>> >         users mailing list users at lists.quantum-espresso.org
>> >         <mailto:users at lists.quantum-espresso.org>
>> >         https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>> >     _______________________________________________
>> >     Quantum ESPRESSO is supported by MaX
>> >     (www.max-centre.eu/quantum-espresso
>> >     <http://www.max-centre.eu/quantum-espresso>)
>> >     users mailing list users at lists.quantum-espresso.org
>> >     <mailto:users at lists.quantum-espresso.org>
>> >     https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>> >
>> >
>> > --
>> > 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 at 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 at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
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