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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