[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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