[Pw_forum] D_S (l=3) for this symmetry operation is not orthogonal
Thomas Gruber
thomas.gruber at physik.tu-freiberg.de
Tue Aug 19 14:21:16 CEST 2014
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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