[Pw_forum] wrong representation in qe-6.0

[Antoine JAY]

Hello community & developers,

Performing phonons on gamma-boron at 30 GPa (using GGA), I have this message:
     from set_irr_sym_new : error #      2111
     wrong representation

I send down the atomic positions as I know from previous mail (Lorenzo
Paulatto 2012-07-23) that you need some tests to find a reliable way to
generate the initial random pseudo-dynamical matrix (random_matrix.f90).
Lattice and atomic positions are already converged.

Increasing the threshold 10^-6 to 10^-4 line 156 and 158  of set_irr_sym.f90
does not solve this issue.

Do you have any other suggestion?

Thank you very much

Antoine Jay

&control
    calculation = 'scf',
    prefix      = '$name.$Pression',
    tstress     = .true.,
    tprnfor     = .true.,
    pseudo_dir  = '$PSEUDO_DIR/',
    outdir      = '$TMP_DIR/',
    etot_conv_thr=1.0d-6,
    forc_conv_thr=1.0d-4,
    nstep=1400,
    wf_collect=.true.
/
&system
    ibrav =8
    celldm(1) = 9.213227
    celldm(2) = 1.113897
    celldm(3) = 1.365520
    nat=  28,
    ntyp= 5,
    ecutwfc =80,
/
 &electrons
    diagonalization='david'
    mixing_beta = 0.7
    conv_thr =  1.0d-13
    electron_maxstep=800
/
ATOMIC_SPECIES
B1   10.810  B.gga.pw91.UPF
B2   10.810  B.gga.pw91.UPF
B3   10.810  B.gga.pw91.UPF
B4   10.810  B.gga.pw91.UPF
B5   10.810  B.gga.pw91.UPF
ATOMIC_POSITIONS {crystal}
B1       0.1704979   0.475506132   0.000000000
B2       0.1597472   0.719824335   0.627390639
B3       0.3462299   0.908257987   0.787690908
B4       0.3505384   0.726605058   0.000000000
B5       0.1635420   0.991258129   0.000000000
B1       0.8295020   0.524493868   0.000000000
B1       0.3295030   0.975507731   0.500000000
B1       0.6704969   0.024492269   0.500000000
B2       0.8402527   0.280175665   0.627390639
B2       0.3402485   0.219820769   0.872609128
B2       0.6597514   0.780179231   0.872609128
B2       0.8402527   0.280175665   0.372609361
B2       0.1597472   0.719824335   0.372609361
B2       0.6597514   0.780179231   0.127390872
B2       0.3402485   0.219820769   0.127390872
B3       0.6537700   0.091742013   0.787690908
B3       0.1537717   0.408261072   0.712309649
B3       0.8462282   0.591738928   0.712309649
B3       0.6537700   0.091742013   0.212309092
B3       0.3462299   0.908257987   0.212309092
B3       0.8462282   0.591738928   0.287690351
B3       0.1537717   0.408261072   0.287690351
B4       0.6494615   0.273394942   0.000000000
B4       0.1494677   0.226608664   0.500000000
B4       0.8505322   0.773391336   0.500000000
B5       0.8364579   0.008741871   0.000000000
B5       0.3364577   0.491264003   0.500000000
B5       0.6635422   0.508735997   0.500000000
K_POINTS {automatic}
6 6 6 1 1 1
EOF

and the ph run:

phonon of $name
 &inputph
  recover=.true.
  tr2_ph=1.0d-14,
  prefix='$name.$Pression',
  amass(1)=10.810,
  amass(2)=10.810,
  amass(3)=10.810,
  amass(4)=10.810,
  amass(5)=10.810,
  outdir='$TMP_DIR/'
  fildyn='$name.$Pression.dyn',
  fildrho='$name.$Pression.drho',
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
 /
EOF