[QE-users] Error in ph.x: wrong representation

[Noé Mascello]

Hi Paolo

It should be P4/ncc (#130). I checked it with FINDSYM from the ISOTROPY 
suite.

Regards,

Noé


Am 25.09.2018 um 10:38 schrieb Paolo Giannozzi:
> It might be yet another case of "quasi-symmetric" system. What is the 
> expected symetry group of your material?
>
> Paolo
>
> On Mon, Sep 24, 2018 at 12:07 AM, Noé Mascello <mnoe at student.ethz.ch 
> <mailto:mnoe at student.ethz.ch>> wrote:
>
>     Dear Quantum Espresso community,
>
>     I have a structure where the phonon calculation for a single
>     irreducible q-point fails (it works for all other q-points),
>     rendering the error:
>
>     /Error in routine set_irr_sym_new/
>
>     /wrong representation/
>
>     I am using version 6.2.1.
>
>     I've seen that this problem has come up before but there wasn't
>     always a working solution for it.
>
>     I have tried increasing the threshold which sends the error in
>     set_irr_sym.f90 as sometimes suggested.
>
>     I have also tried generating different random matrices (created by
>     random_matrix_new()) by changing the random number generator seed,
>     using uniformly distributed numbers
>
>     and using normally distributed random numbers with different mean
>     value and variance. Unfortunately, I always get the same error at
>     this q-point. I also had no success with changing all
>
>     atom positions slightly.
>
>     I'd be thankful for any other suggestions.
>
>
>     Cheers,
>
>     Noé Mascello
>
>     ETH Zurich
>
>
>     ________________________________________
>
>     scf input
>
>     &CONTROL
>         calculation   = 'scf'
>         restart_mode  = 'from_scratch'
>         prefix        = 'P4ncc_00'
>         pseudo_dir    = '/pps'
>         outdir        = './'
>     /
>     &SYSTEM
>         ibrav       = 6
>         A           = 5.28231
>         B           = 5.28231
>         C           = 7.84336
>         cosAB       = 0
>         cosAC       = 0
>         cosBC       = 0
>         nat         = 16
>         ntyp        = 2
>         ecutwfc     = 90
>         occupations = 'smearing'
>         degauss     = 7.35d-4
>
>     /
>     &ELECTRONS
>         conv_thr    = 1.0d-8
>         diagonalization = 'cg'
>     /
>
>     ATOMIC_SPECIES
>     W 183.84 W_ONCV_PBE-1.1.upf
>     O 15.9994 O_ONCV_PBE-1.0.upf
>
>
>     ATOMIC_POSITIONS crystal
>          W 0.250000000         0.250000000 0.219699999
>          W 0.749999977         0.749999977 0.780300001
>          W 0.749999977         0.749999977 0.280300031
>          W 0.250000000         0.250000000 0.719699969
>          O 0.250000000         0.250000000 0.493539985
>          O 0.749999977         0.749999977 0.506460015
>          O 0.749999977         0.749999977 0.006460011
>          O 0.250000000         0.250000000 0.993540015
>          O 0.460340007         0.539659993 0.250000000
>          O 0.539659993         0.460340007 0.749999985
>          O 0.039660007         0.960340007 0.250000000
>          O 0.960340007         0.039659976 0.749999985
>          O 0.960340007         0.460340007 0.250000000
>          O 0.039659976         0.539659993 0.749999985
>          O 0.539659993         0.039660007 0.250000000
>          O 0.460340007         0.960340007 0.749999985
>
>     K_POINTS automatic
>     8 8 6 0 0 0
>
>     _______________________________
>
>     ph.x input (2nd q-point):
>
>
>     &INPUTPH
>         prefix   = 'P4ncc_00'
>         outdir   = './q2'
>         fildyn   = 'P4ncc_00.dyn'
>         fildvscf = 'dvscf'
>         ldisp    = .true.
>         nq1      = 4
>         nq2      = 4
>         nq3      = 3
>         asr      = .true.
>         tr2_ph   = 1.0d-14
>         start_q = 2
>         last_q = 2
>         recover = .true.
>         search_sym = .false.
>     /
>
>
>
>
>
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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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