[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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