[Pw_forum] D_S (l=3) for this symmetry operation is not orthogonal

[Paolo Giannozzi]

It's a problem that occasionally arises in hexagonal systems
with slightly broken symmetry. On a single scf calculation,
check that you have all the symmetry operations you expect; 
if not, try to figure out the symmetrized atomic positions 
and lattice vectors. The svn version has the possibility to
choose a given space group, but it is still under testing

P.
On Tue, 2014-08-19 at 14:21 +0200, Thomas Gruber wrote:
> Sorry, forgot to change the subject. This Email is equivalent to the
> other one (The other one can be deleted).
> 
> -It didn't worked for a previous version of QE. With a 5.0.3 version
> {v.5.0.2 (svn rev. 10257)} I got the following error: 
> 
> %%%%%%%%%%%%%%%%%%%%%%%% 
>      Error in routine set_sym_bl (1): 
>      Symmetry group not a group! Use standard orientations for axis 
> %%%%%%%%%%%%%%%%%%%%%%%% 
> 
> -Here is the rest of my input-file, no spin, no noncolinear: 
> 
> BEGIN_ENGINE_INPUT 
> &control 
>     prefix = 'Li7Si3.jump' 
>     pseudo_dir =
> '/home/gruber/software/Espresso/espresso-4.3/pseudo/', 
>     outdir = './' 
>     forc_conv_thr = 1e-4 
>     etot_conv_thr = 1e-5 
>     wf_collect = .TRUE. 
>  / 
> &system 
>  ibrav=  0, A = 1, nat=  20, ntyp= 2, 
>     ecutwfc =80, 
>     occupations='smearing', smearing='methfessel-paxton',
> degauss=0.001 
>  / 
> &electrons 
>     conv_thr =  1.0d-8 
>  / 
> ATOMIC_SPECIES 
>  Si  28.086  Si.LDA-PW-paw.UPF 
>  Li  6.914  Li.LDA-PW-paw.UPF 
> BEGIN_POSITIONS 
> FIRST_IMAGE 
> ATOMIC_POSITIONS crystal 
> ... 19 more atoms ... 
> Li      0.999999333     0.999999667     0.204659885 
> LAST_IMAGE 
> ATOMIC_POSITIONS crystal 
> ... 19 more atoms ... 
> Li       0.333333000   0.666667000   0.183118157 
> END_POSITIONS 
> K_POINTS automatic 
>  16 16 4 0 0 0 
> CELL_PARAMETERS 
>    4.285988951   0.000000000   0.000000000 
>   -2.142994476   3.711775312   0.000000000 
>    0.000000000   0.000000000  17.689265178 
> END_ENGINE_INPUT 
> END 
> 
> hope these information help. 
> 
> On 08/19/2014 12:00 PM, pw_forum-request at pwscf.org wrote: 
> > Message: 12 Date: Tue, 19 Aug 2014 11:56:57 +0200 From: Paolo
> > Giannozzi <paolo.giannozzi at uniud.it> Subject: Re: [Pw_forum] D_S
> > (l=3) for this symmetry operation is not orthogonal To: PWSCF Forum
> > <pw_forum at pwscf.org> Message-ID:
> > <1408442217.15612.24.camel at pania.fastwebnet.it> Content-Type:
> > text/plain; charset="UTF-8" On Tue, 2014-08-19 at 10:48 +0200,
> > Thomas Gruber wrote: 
> > > >  I forgot to tell, that I am using QE 5.1. 
> > you also forgot to tell us 
> > - if the same run works for previous QE versions 
> > - what kind of calculations you are performing: I think that this 
> >    "d_matrix" routine is used only in noncolinear or spin-orbit 
> >    calculations 
> > P. 
> > 
> > > >  >  On 08/19/2014 10:36 AM, Thomas Gruber wrote: 
> > > > >  >  Dear all, 
> > > > >  > 
> > > > >  >  I am running a NEB calculation where one atom moves from
> > > > (0,0,0.204) 
> > > > >  >  ->  (1/3,2/3,0.183) Position. The starting structure has
> > > > the space 
> > > > >  >  group 164 (R-3m1) and the final structure has the space
> > > > group 156 
> > > > >  >  (P3m1). In the 4. neb-iteration I get for the 7 (out of
> > > > 10) image this 
> > > > >  >  error: 
> > > > >  > 
> > > > >  >    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> > > > >  >        Error in routine d_matrix (2): 
> > > > >  >        D_S (l=3) for this symmetry operation is not
> > > > orthogonal 
> > > > >  >    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> > > > >  > 
> > > > >  >  Can someone tell, how to deal with this error, to get my
> > > > neb 
> > > > >  >  calculation done? 
> > > > >  > 
> > > > >  >  Beginning of the input-file: 
> > > > >  > 
> > > > >  >  BEGIN 
> > > > >  >  BEGIN_PATH_INPUT 
> > > > >  >  &PATH 
> > > > >  >     string_method ='neb', 
> > > > >  >     restart_mode='from_scratch', 
> > > > >  >     nstep_path=50, 
> > > > >  >     num_of_images = 10 
> > > > >  >     opt_scheme        = "broyden", 
> > > > >  >     CI_scheme         = "auto", 
> > > > >  >     first_last_opt=.true. 
> > > > >  >  / 
> > > > >  >  END_PATH_INPUT 
> > > > >  >  ... 
> > > > >  > 
> > > > >  >  Thanks in advise. 
> > > > >  > 
> > > >  >  
> 
> 
> -- 
> TU Bergakademie Freiberg 
> 
> Dipl. Chem. Thomas Gruber 
> Institut für Theoretische Physik 
> Leipziger Str. 23 / OG. 14 
> D-09599 Freiberg 
> 
> Tel: +49 3731 39-2006 
> Email: thomas.gruber at physik.tu-freiberg.de 
> Webseite: tu-freiberg.de 
> 
> 
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