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

[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> 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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