[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
Sun May 3 01:15:50 CEST 2020
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
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