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

[Paolo Giannozzi]

Please see here: https://gitlab.com/QEF/q-e/issues/64 . Workaround: use
Wyckoff positions if you know them. Thank you for reporting this problem

Paolo

PS: don't use 'cg' unless you have good reasons to: it is usually much
slower than Davidson

On Tue, Sep 25, 2018 at 12:24 PM, Noé Mascello <mnoe at student.ethz.ch> wrote:

> 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>
> 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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-- 
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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