[QE-users] Error in routine latgen (13): wrong celldm(3)
Paolo Giannozzi
p.giannozzi at gmail.com
Thu Jun 11 19:16:17 CEST 2020
Thank you, will be fixed - Paolo
On Thu, Jun 11, 2020 at 10:55 AM Mauro Sgroi <maurofrancesco.sgroi at gmail.com>
wrote:
> 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
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>>> >
>>> > _______________________________________________
>>> > 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>
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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 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
>>
>> _______________________________________________
> 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
--
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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