[QE-users] "Error in routine set_irr_sym_new" with phonon qe 6.2 to 6.4.1
Paolo Giannozzi
p.giannozzi at gmail.com
Thu May 7 08:51:21 CEST 2020
On Thu, May 7, 2020 at 12:22 AM Merlin Meheut <merlin.meheut at gmail.com>
wrote:
I am not sure how to implement you solution
>
it is not a "solution", unfortunately: just an empirical observation, based
on many similar reports. Sometimes it is sufficient to make the system
closer to the expected symmetry to see the problem disappear. It may not be
the case here, though
(and also, why is that not happening with version 5.3?)
>
changes in the symmetry algorithm?
As a first guess, I would be tempted to give more accurate cell parameters,
> or more accurate positions, but this seems weird, because those come from a
> relaxation (calculation='vc-relax') with pw.x, and further, pw.x (whatever
> the version) finds all the symetries of the structure, before and after
> relaxation.
>
this is the correct and expected behavior, but there are thresholds that
decide whether a symmetry is there or not. In some unfortunate cases, these
thresholds may give inconsistencies between the self-consistent and the
phonon code.
[...] I modified it to return the value of wrk that creates an error, and
> it gives me wrk=0.640333821809072, in the second case (jpert.eq.ipert).
> This large value seems contradictory with your suggestion, as this is quite
> far from 1. For a "not close enough" symmetry, I would have expected
> something smaller, dont you think?
>
you are likely right
Would you have some guidance on how to proceed further?
>
unfortunately no: I have lost track of how symmetry works in the phonon
code since a long time. I suspect that these lines appearing in the output:
Eigenvectors exchange needed 23 235
are in some way related to your problem, but it is impossible to say more
without an extensive investigation.
Paolo
> Best regards,
>
> Merlin Méheut
>
> Le mar. 5 mai 2020 à 21:54, Paolo Giannozzi <p.giannozzi at gmail.com> a
> écrit :
>
>> Typically, this error happens with cells that are very close to a given
>> symmetry, but not close enough.
>>
>> Paolo
>>
>> On Sun, May 3, 2020 at 1:16 AM Merlin Meheut <merlin.meheut at gmail.com>
>> wrote:
>>
>>> Dear PWSCF users,
>>>
>>> I am trying to compute phonon properties of a garnet (spacegroup Ia-3d)
>>> structure, and the computation is working perfectly well with version
>>> 5.3.0, but I have an error message for versions 6.2, 6.3MaX, 6.4 and 6.4.1
>>> (I did not compile 6.5, yet):
>>>
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>> Error in routine set_irr_sym_new (1622):
>>> wrong representation
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>> stopping ...
>>>
>>> Would you have an idea on the origin of this error?
>>>
>>> the scf input:
>>> &control
>>> calculation = 'scf',
>>> restart_mode = 'from_scratch' ,
>>> prefix = 'GROSS',
>>> disk_io = 'default' ,
>>> pseudo_dir = './',
>>> outdir ='./',
>>> tprnfor = .true.,
>>> tstress = .true.,
>>> disk_io = 'low',
>>> dt = 30 ,
>>> nstep = 1300 ,
>>> etot_conv_thr = 5.d-5,
>>> forc_conv_thr = 5.d-4,
>>> /&end
>>> &system
>>> ibrav = 0 ,
>>> celldm(1)=22.36869,
>>> nat =80, ntyp = 4, ecutwfc = 80.0
>>> ecutrho = 320.0,
>>> /&end
>>>
>>> &electrons
>>> electron_maxstep = 80,
>>> conv_thr = 1.d-11,
>>> mixing_mode = 'plain',
>>> startingwfc = 'atomic',
>>> mixing_beta = 0.5,
>>> /&end
>>>
>>> &ions
>>> /&end
>>>
>>> &cell
>>> wmass = 0.01,
>>> cell_dynamics = 'damp-w',
>>> press_conv_thr = 0.2
>>> /&end
>>>
>>> ATOMIC_SPECIES
>>> Al 26.9815 Al.pbe2.UPF
>>> Ca 39.9626 Ca.pbe-spn-rrkjus_psl.1.0.0.UPF
>>> Si 27.9769 Si.pbe2.UPF
>>> O 15.9949 O.pbe.UPF
>>>
>>> CELL_PARAMETERS (alat= 22.36869000)
>>> 0.509146517 0.509146517 0.509146517
>>> -0.509146517 0.509146517 0.509146517
>>> -0.509146517 -0.509146517 0.509146517
>>> ATOMIC_POSITIONS (crystal)
>>> Al -0.000000000 0.000000000 -0.000000000
>>> Al 0.000000000 0.500000000 0.500000000
>>> Al 0.500000000 0.500000000 0.000000000
>>> Al 0.000000000 0.500000000 0.000000000
>>> Al 0.500000000 0.000000000 0.500000000
>>> Al 0.500000000 0.000000000 0.000000000
>>> Al 0.000000000 0.000000000 0.500000000
>>> Al 0.500000000 0.500000000 0.500000000
>>> Ca 0.125000000 0.250000000 0.875000000
>>> Ca 0.375000000 0.750000000 0.625000000
>>> Ca 0.375000000 0.875000000 0.250000000
>>> Ca 0.875000000 0.750000000 0.125000000
>>> Ca 0.125000000 0.625000000 0.750000000
>>> Ca 0.625000000 0.250000000 0.375000000
>>> Ca 0.250000000 0.875000000 0.875000000
>>> Ca 0.750000000 0.625000000 0.625000000
>>> Ca 0.625000000 0.125000000 0.750000000
>>> Ca 0.875000000 0.375000000 0.250000000
>>> Ca 0.750000000 0.125000000 0.125000000
>>> Ca 0.250000000 0.375000000 0.375000000
>>> Si 0.625000000 0.625000000 0.250000000
>>> Si 0.875000000 0.875000000 0.750000000
>>> Si 0.250000000 0.125000000 0.625000000
>>> Si 0.750000000 0.875000000 0.375000000
>>> Si 0.375000000 0.375000000 0.750000000
>>> Si 0.750000000 0.375000000 0.875000000
>>> Si 0.250000000 0.625000000 0.125000000
>>> Si 0.125000000 0.125000000 0.250000000
>>> Si 0.375000000 0.250000000 0.125000000
>>> Si 0.625000000 0.750000000 0.875000000
>>> Si 0.125000000 0.750000000 0.375000000
>>> Si 0.875000000 0.250000000 0.625000000
>>> O 0.690298613 0.005517534 0.607713976
>>> O 0.613231510 0.494482466 0.195816147
>>> O 0.809701387 0.582584637 0.304183853
>>> O 0.695816147 0.386768490 0.005517534
>>> O 0.392286024 0.494482466 0.309701387
>>> O 0.309701387 0.994482466 0.392286024
>>> O 0.886768490 0.917415363 0.892286024
>>> O 0.107713976 0.309701387 0.494482466
>>> O 0.804183853 0.005517534 0.386768490
>>> O 0.386768490 0.505517534 0.804183853
>>> O 0.392286024 0.113231510 0.582584637
>>> O 0.695816147 0.917415363 0.190298613
>>> O 0.190298613 0.417415363 0.695816147
>>> O 0.804183853 0.190298613 0.917415363
>>> O 0.082584637 0.607713976 0.386768490
>>> O 0.994482466 0.113231510 0.304183853
>>> O 0.304183853 0.613231510 0.994482466
>>> O 0.107713976 0.582584637 0.113231510
>>> O 0.886768490 0.195816147 0.494482466
>>> O 0.607713976 0.505517534 0.690298613
>>> O 0.113231510 0.082584637 0.107713976
>>> O 0.417415363 0.195816147 0.309701387
>>> O 0.505517534 0.190298613 0.892286024
>>> O 0.892286024 0.690298613 0.505517534
>>> O 0.809701387 0.607713976 0.005517534
>>> O 0.195816147 0.994482466 0.613231510
>>> O 0.505517534 0.304183853 0.113231510
>>> O 0.417415363 0.386768490 0.607713976
>>> O 0.607713976 0.886768490 0.417415363
>>> O 0.613231510 0.892286024 0.917415363
>>> O 0.304183853 0.082584637 0.809701387
>>> O 0.994482466 0.892286024 0.190298613
>>> O 0.082584637 0.309701387 0.195816147
>>> O 0.195816147 0.809701387 0.082584637
>>> O 0.917415363 0.392286024 0.613231510
>>> O 0.005517534 0.886768490 0.695816147
>>> O 0.690298613 0.304183853 0.582584637
>>> O 0.892286024 0.417415363 0.886768490
>>> O 0.113231510 0.804183853 0.505517534
>>> O 0.582584637 0.804183853 0.690298613
>>> O 0.494482466 0.809701387 0.107713976
>>> O 0.190298613 0.392286024 0.994482466
>>> O 0.494482466 0.695816147 0.886768490
>>> O 0.582584637 0.613231510 0.392286024
>>> O 0.386768490 0.107713976 0.082584637
>>> O 0.005517534 0.107713976 0.809701387
>>> O 0.917415363 0.690298613 0.804183853
>>> O 0.309701387 0.695816147 0.417415363
>>>
>>> K_POINTS {crystal}
>>> 1
>>> 0.25 0.25 0.25 1
>>>
>>> the phonon input:
>>> Liz m1
>>> &inputph
>>> amass(1)= 26.9815,
>>> amass(2)= 39.96259,
>>> amass(3)= 27.9769 ,
>>> amass(4)= 15.9949 ,
>>> tr2_ph = 1.0D-16,
>>> prefix='GROSS',
>>> fildyn='mat.Gross-rel-vdwdf2.80Ryx4-bald-qe613',
>>> lraman=.false.,
>>> epsil =.true.,
>>> trans =.true.,
>>> zue = .true.,
>>> outdir='./'
>>> /&end
>>> 0.0000000 0.000000 0.00000
>>>
>>> And the ph.x output with the error:
>>>
>>> Program PHONON v.6.2 starts on 3May2020 at 1: 5:55
>>>
>>> This program is part of the open-source Quantum ESPRESSO suite
>>> for quantum simulation of materials; please cite
>>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>>> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>>> URL http://www.quantum-espresso.org",
>>> in publications or presentations arising from this work. More
>>> details at
>>> http://www.quantum-espresso.org/quote
>>>
>>> Parallel version (MPI & OpenMP), running on 36 processor cores
>>> Number of MPI processes: 36
>>> Threads/MPI process: 1
>>>
>>> MPI processes distributed on 1 nodes
>>> R & G space division: proc/nbgrp/npool/nimage = 36
>>>
>>> Reading data from directory:
>>> ./GROSS.save/
>>>
>>> IMPORTANT: XC functional enforced from input :
>>> Exchange-correlation = PBE ( 1 4 3 4 0 0)
>>> Any further DFT definition will be discarded
>>> Please, verify this is what you really want
>>>
>>> file Ca.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S
>>> renormalized
>>>
>>> Parallelization info
>>> --------------------
>>> sticks: dense smooth PW G-vecs: dense smooth PW
>>> Min 259 259 66 15862 15862 2076
>>> Max 260 260 67 15866 15866 2081
>>> Sum 9351 9351 2407 571093 571093 74869
>>>
>>> Eigenvectors exchange needed 23 235
>>> Eigenvectors exchange needed 23 236
>>> Eigenvectors exchange needed 23 237
>>> Eigenvectors exchange needed 24 235
>>> Eigenvectors exchange needed 25 236
>>> Eigenvectors exchange needed 25 237
>>>
>>> Calculation of q = 0.0000000 0.0000000 0.0000000
>>>
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>> Error in routine set_irr_sym_new (1622):
>>> wrong representation
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>> stopping ...
>>>
>>> Thanks
>>>
>>>
>>> --
>>> Merlin Méheut
>>> adresse labo:
>>> GET - OMP - Université Paul Sabatier
>>> 14 avenue Edouard Belin
>>> 31400 Toulouse
>>> FRANCE
>>> tel: (+33) 5 61 33 26 17
>>>
>>> _______________________________________________
>>> 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
>>
>> _______________________________________________
>> 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
>
>
>
> --
> Merlin Méheut
> adresse labo:
> GET - OMP - Université Paul Sabatier
> 14 avenue Edouard Belin
> 31400 Toulouse
> FRANCE
> tel: (+33) 5 61 33 26 17
>
> _______________________________________________
> 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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