[Pw_forum] wrong representation in qe-6.0

[Paolo Giannozzi]

When does this happen? at the beginning of the phonon calculation or later?

Paolo

On Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY <antoine.jay at polytechnique.edu>
wrote:

> 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
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161108/691f9327/attachment.html>