[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 13:17:27 CEST 2020
For future reference, I report here the explanation and workaround by
Lorenzo Paulatto that seems to work in this case:
"The phonon code checks if modes are degenerate by symmetrizing a random
matrix and checking if the eigenvalues are the same. For sufficiently large
systems there are going to be accidental degeneracies. Try to uncomment the
line
!!#define __UNIFORM_DISTRIB
in PHonon/PH/random_matrix.f90 and recompile"
On Thu, May 7, 2020 at 8:51 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
> 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
>
>
--
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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