[QE-users] "Error in routine set_irr_sym_new" with phonon qe 6.2 to 6.4.1

Merlin Meheut merlin.meheut at gmail.com
Thu May 7 00:21:42 CEST 2020


Dear Paolo,

Thank you very much for your help!

I am not sure how to implement you solution, however (and also, why is that
not happening with version 5.3?). 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. Further, the cell is cubic
(I tried both with ibrav=3 and with ibrav=0, but the result is the same).

Also, what you said encouraged me to take a look at the subroutine
set_irr_sym_new and identified the line that was responsible for the error:

              if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) &
                     call errore('set_irr_sym_new','wrong
representation',100*irr+10*jpert+ipert)
              if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-6 ) &
                     call errore('set_irr_sym_new','wrong
representation',100*irr+10*jpert+ipert)

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?

Would you have some guidance on how to proceed further?

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
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