[QE-users] Symmetry Errors of Phonon calculations appear

[Paolo Giannozzi]

What is the expected symmetry and what do you obtain?
Paolo

On Tue, Apr 16, 2019 at 11:11 AM Jibiao Li <jibiaoli at foxmail.com> wrote:

> Dear QE community,
> I am performing phonon calculations using the QE 6.4.1, but the
> calculations stopped with the error below. Please help me remove this error.
> ... ...
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from d_matrix : error #         2
>      D_S (l=3) for this symmetry operation is not orthogonal
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> *Dr. Jibiao Li, Lecturer*
> *Department of Material Science and Engineering*
> *Yangtze Normal University*
> *Juxian Dadao 16#, Fuling, Chongqing, China*
> *Email: jibiaoli at foxmail.com <jibiaoli at foxmail.com>, jibiao.li at hotmail.com
> <jibiao.li at hotmail.com>*
> *Homepage: https://www.researchgate.net/profile/Jibiao_Li
> <https://www.researchgate.net/profile/Jibiao_Li>*
>
> Sb_dm.scf.inp
>  &CONTROL
>                  calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = './' ,
>                   pseudo_dir = '/home/jibiaoli/pseudo/' ,
>                       prefix = 'Sb_dm' ,
>                    verbosity = 'high',
>                forc_conv_thr = 1.0D-5,
>                etot_conv_thr = 1.0D-5
>                      tstress = .true.,
>                      tprnfor = .true.,
>  /
>  &SYSTEM
>                        ibrav = 0,
>                    celldm(1) = 8.42227118,
>                          nat = 4,
>                         ntyp = 1,
>                      ecutwfc = 41 ,
>                      ecutrho = 410 ,
>                  occupations = 'smearing' ,
>                      degauss = 0.05D0 ,
>                     smearing = 'gauss' ,
>              assume_isolated = '2D' ,
>                     vdw_corr = 'grimme-d2' ,
>  /
>  &ELECTRONS
>                     conv_thr = 1d-11 ,
>             electron_maxstep = 299,
>                  mixing_beta = 0.3D0 ,
>              diagonalization = 'david' ,
>  /
> CELL_PARAMETERS alat
>    0.898776379   0.000000248   0.000000000
>    0.000000322   1.462587168   0.000000000
>    0.000000000   0.000000000   6.100000000
> ATOMIC_SPECIES
>    Sb  121.75000  Sb.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS angstrom
> Sb       0.000000722   2.950212061   0.000000000    0   1   0
> Sb       0.000000000   0.000000000   0.000000000    0   0   0
> Sb       2.002864550   3.259277146   2.008585632
> Sb       2.002866497   6.209516437   2.008579946
> K_POINTS automatic
>   12 12 1   0 0 0
>
> Sb_dm.ph.disp.inp
> Phonon dispersions for Sb_dm
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='Sb_dm',
>   outdir='./',
>   alpha_mix(1)=0.7,
>   fildyn='Sb_dm.disp.dyn',
>   ldisp=.true.,
>   nq1=6, nq2=6, nq3=1,
>  /
>
>
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-- 
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
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