[Pw_forum] Pw_forum Digest, Vol 85, Issue 18

[Thomas Gruber]

-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