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.meh...@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@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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
