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

Noé Mascello mnoe at student.ethz.ch
Wed Sep 26 12:01:57 CEST 2018


Thank you. I had to use 'cg' because I was running into problems during 
EPW calculations if I used Davidson.


Am 26.09.2018 um 09:18 schrieb 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 
> <mailto: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 <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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> -- 
> 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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