[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
Tue May 5 21:54:24 CEST 2020


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
>
> _______________________________________________
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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
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