[QE-users] "Error in routine set_irr_sym_new" with phonon qe 6.2 to 6.4.1
Merlin Meheut
merlin.meheut at gmail.com
Thu May 7 00:21:42 CEST 2020
Dear Paolo,
Thank you very much for your help!
I am not sure how to implement you solution, however (and also, why is that
not happening with version 5.3?). As a first guess, I would be tempted to
give more accurate cell parameters, or more accurate positions, but this
seems weird, because those come from a relaxation (calculation='vc-relax')
with pw.x, and further, pw.x (whatever the version) finds all the symetries
of the structure, before and after relaxation. Further, the cell is cubic
(I tried both with ibrav=3 and with ibrav=0, but the result is the same).
Also, what you said encouraged me to take a look at the subroutine
set_irr_sym_new and identified the line that was responsible for the error:
if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) &
call errore('set_irr_sym_new','wrong
representation',100*irr+10*jpert+ipert)
if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-6 ) &
call errore('set_irr_sym_new','wrong
representation',100*irr+10*jpert+ipert)
I modified it to return the value of wrk that creates an error, and it
gives me wrk=0.640333821809072, in the second case (jpert.eq.ipert). This
large value seems contradictory with your suggestion, as this is quite far
from 1. For a "not close enough" symmetry, I would have expected something
smaller, dont you think?
Would you have some guidance on how to proceed further?
Best regards,
Merlin Méheut
Le mar. 5 mai 2020 à 21:54, Paolo Giannozzi <p.giannozzi at gmail.com> a
écrit :
> Typically, this error happens with cells that are very close to a given
> symmetry, but not close enough.
>
> Paolo
>
> On Sun, May 3, 2020 at 1:16 AM Merlin Meheut <merlin.meheut at gmail.com>
> wrote:
>
>> Dear PWSCF users,
>>
>> I am trying to compute phonon properties of a garnet (spacegroup Ia-3d)
>> structure, and the computation is working perfectly well with version
>> 5.3.0, but I have an error message for versions 6.2, 6.3MaX, 6.4 and 6.4.1
>> (I did not compile 6.5, yet):
>>
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Error in routine set_irr_sym_new (1622):
>> wrong representation
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> stopping ...
>>
>> Would you have an idea on the origin of this error?
>>
>> the scf input:
>> &control
>> calculation = 'scf',
>> restart_mode = 'from_scratch' ,
>> prefix = 'GROSS',
>> disk_io = 'default' ,
>> pseudo_dir = './',
>> outdir ='./',
>> tprnfor = .true.,
>> tstress = .true.,
>> disk_io = 'low',
>> dt = 30 ,
>> nstep = 1300 ,
>> etot_conv_thr = 5.d-5,
>> forc_conv_thr = 5.d-4,
>> /&end
>> &system
>> ibrav = 0 ,
>> celldm(1)=22.36869,
>> nat =80, ntyp = 4, ecutwfc = 80.0
>> ecutrho = 320.0,
>> /&end
>>
>> &electrons
>> electron_maxstep = 80,
>> conv_thr = 1.d-11,
>> mixing_mode = 'plain',
>> startingwfc = 'atomic',
>> mixing_beta = 0.5,
>> /&end
>>
>> &ions
>> /&end
>>
>> &cell
>> wmass = 0.01,
>> cell_dynamics = 'damp-w',
>> press_conv_thr = 0.2
>> /&end
>>
>> ATOMIC_SPECIES
>> Al 26.9815 Al.pbe2.UPF
>> Ca 39.9626 Ca.pbe-spn-rrkjus_psl.1.0.0.UPF
>> Si 27.9769 Si.pbe2.UPF
>> O 15.9949 O.pbe.UPF
>>
>> CELL_PARAMETERS (alat= 22.36869000)
>> 0.509146517 0.509146517 0.509146517
>> -0.509146517 0.509146517 0.509146517
>> -0.509146517 -0.509146517 0.509146517
>> ATOMIC_POSITIONS (crystal)
>> Al -0.000000000 0.000000000 -0.000000000
>> Al 0.000000000 0.500000000 0.500000000
>> Al 0.500000000 0.500000000 0.000000000
>> Al 0.000000000 0.500000000 0.000000000
>> Al 0.500000000 0.000000000 0.500000000
>> Al 0.500000000 0.000000000 0.000000000
>> Al 0.000000000 0.000000000 0.500000000
>> Al 0.500000000 0.500000000 0.500000000
>> Ca 0.125000000 0.250000000 0.875000000
>> Ca 0.375000000 0.750000000 0.625000000
>> Ca 0.375000000 0.875000000 0.250000000
>> Ca 0.875000000 0.750000000 0.125000000
>> Ca 0.125000000 0.625000000 0.750000000
>> Ca 0.625000000 0.250000000 0.375000000
>> Ca 0.250000000 0.875000000 0.875000000
>> Ca 0.750000000 0.625000000 0.625000000
>> Ca 0.625000000 0.125000000 0.750000000
>> Ca 0.875000000 0.375000000 0.250000000
>> Ca 0.750000000 0.125000000 0.125000000
>> Ca 0.250000000 0.375000000 0.375000000
>> Si 0.625000000 0.625000000 0.250000000
>> Si 0.875000000 0.875000000 0.750000000
>> Si 0.250000000 0.125000000 0.625000000
>> Si 0.750000000 0.875000000 0.375000000
>> Si 0.375000000 0.375000000 0.750000000
>> Si 0.750000000 0.375000000 0.875000000
>> Si 0.250000000 0.625000000 0.125000000
>> Si 0.125000000 0.125000000 0.250000000
>> Si 0.375000000 0.250000000 0.125000000
>> Si 0.625000000 0.750000000 0.875000000
>> Si 0.125000000 0.750000000 0.375000000
>> Si 0.875000000 0.250000000 0.625000000
>> O 0.690298613 0.005517534 0.607713976
>> O 0.613231510 0.494482466 0.195816147
>> O 0.809701387 0.582584637 0.304183853
>> O 0.695816147 0.386768490 0.005517534
>> O 0.392286024 0.494482466 0.309701387
>> O 0.309701387 0.994482466 0.392286024
>> O 0.886768490 0.917415363 0.892286024
>> O 0.107713976 0.309701387 0.494482466
>> O 0.804183853 0.005517534 0.386768490
>> O 0.386768490 0.505517534 0.804183853
>> O 0.392286024 0.113231510 0.582584637
>> O 0.695816147 0.917415363 0.190298613
>> O 0.190298613 0.417415363 0.695816147
>> O 0.804183853 0.190298613 0.917415363
>> O 0.082584637 0.607713976 0.386768490
>> O 0.994482466 0.113231510 0.304183853
>> O 0.304183853 0.613231510 0.994482466
>> O 0.107713976 0.582584637 0.113231510
>> O 0.886768490 0.195816147 0.494482466
>> O 0.607713976 0.505517534 0.690298613
>> O 0.113231510 0.082584637 0.107713976
>> O 0.417415363 0.195816147 0.309701387
>> O 0.505517534 0.190298613 0.892286024
>> O 0.892286024 0.690298613 0.505517534
>> O 0.809701387 0.607713976 0.005517534
>> O 0.195816147 0.994482466 0.613231510
>> O 0.505517534 0.304183853 0.113231510
>> O 0.417415363 0.386768490 0.607713976
>> O 0.607713976 0.886768490 0.417415363
>> O 0.613231510 0.892286024 0.917415363
>> O 0.304183853 0.082584637 0.809701387
>> O 0.994482466 0.892286024 0.190298613
>> O 0.082584637 0.309701387 0.195816147
>> O 0.195816147 0.809701387 0.082584637
>> O 0.917415363 0.392286024 0.613231510
>> O 0.005517534 0.886768490 0.695816147
>> O 0.690298613 0.304183853 0.582584637
>> O 0.892286024 0.417415363 0.886768490
>> O 0.113231510 0.804183853 0.505517534
>> O 0.582584637 0.804183853 0.690298613
>> O 0.494482466 0.809701387 0.107713976
>> O 0.190298613 0.392286024 0.994482466
>> O 0.494482466 0.695816147 0.886768490
>> O 0.582584637 0.613231510 0.392286024
>> O 0.386768490 0.107713976 0.082584637
>> O 0.005517534 0.107713976 0.809701387
>> O 0.917415363 0.690298613 0.804183853
>> O 0.309701387 0.695816147 0.417415363
>>
>> K_POINTS {crystal}
>> 1
>> 0.25 0.25 0.25 1
>>
>> the phonon input:
>> Liz m1
>> &inputph
>> amass(1)= 26.9815,
>> amass(2)= 39.96259,
>> amass(3)= 27.9769 ,
>> amass(4)= 15.9949 ,
>> tr2_ph = 1.0D-16,
>> prefix='GROSS',
>> fildyn='mat.Gross-rel-vdwdf2.80Ryx4-bald-qe613',
>> lraman=.false.,
>> epsil =.true.,
>> trans =.true.,
>> zue = .true.,
>> outdir='./'
>> /&end
>> 0.0000000 0.000000 0.00000
>>
>> And the ph.x output with the error:
>>
>> Program PHONON v.6.2 starts on 3May2020 at 1: 5:55
>>
>> This program is part of the open-source Quantum ESPRESSO suite
>> for quantum simulation of materials; please cite
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>> URL http://www.quantum-espresso.org",
>> in publications or presentations arising from this work. More
>> details at
>> http://www.quantum-espresso.org/quote
>>
>> Parallel version (MPI & OpenMP), running on 36 processor cores
>> Number of MPI processes: 36
>> Threads/MPI process: 1
>>
>> MPI processes distributed on 1 nodes
>> R & G space division: proc/nbgrp/npool/nimage = 36
>>
>> Reading data from directory:
>> ./GROSS.save/
>>
>> IMPORTANT: XC functional enforced from input :
>> Exchange-correlation = PBE ( 1 4 3 4 0 0)
>> Any further DFT definition will be discarded
>> Please, verify this is what you really want
>>
>> file Ca.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S
>> renormalized
>>
>> Parallelization info
>> --------------------
>> sticks: dense smooth PW G-vecs: dense smooth PW
>> Min 259 259 66 15862 15862 2076
>> Max 260 260 67 15866 15866 2081
>> Sum 9351 9351 2407 571093 571093 74869
>>
>> Eigenvectors exchange needed 23 235
>> Eigenvectors exchange needed 23 236
>> Eigenvectors exchange needed 23 237
>> Eigenvectors exchange needed 24 235
>> Eigenvectors exchange needed 25 236
>> Eigenvectors exchange needed 25 237
>>
>> Calculation of q = 0.0000000 0.0000000 0.0000000
>>
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Error in routine set_irr_sym_new (1622):
>> wrong representation
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> stopping ...
>>
>> Thanks
>>
>>
>> --
>> Merlin Méheut
>> adresse labo:
>> GET - OMP - Université Paul Sabatier
>> 14 avenue Edouard Belin
>> 31400 Toulouse
>> FRANCE
>> tel: (+33) 5 61 33 26 17
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Merlin Méheut
adresse labo:
GET - OMP - Université Paul Sabatier
14 avenue Edouard Belin
31400 Toulouse
FRANCE
tel: (+33) 5 61 33 26 17
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