[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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