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<div class="moz-text-flowed" style="font-family: -moz-fixed;
font-size: 12px;" lang="x-western">Sorry, forgot to change the
subject. This Email is equivalent to the other one (The other one
can be deleted).<br>
<br>
-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:
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%
<br>
Error in routine set_sym_bl (1):
<br>
Symmetry group not a group! Use standard orientations for
axis
<br>
%%%%%%%%%%%%%%%%%%%%%%%%
<br>
<br>
-Here is the rest of my input-file, no spin, no noncolinear:
<br>
<br>
BEGIN_ENGINE_INPUT
<br>
&control
<br>
prefix = 'Li7Si3.jump'
<br>
pseudo_dir = '<i class="moz-txt-slash"><span
class="moz-txt-tag">/</span>home/gruber/software/Espresso/espresso-4.3/pseudo<span
class="moz-txt-tag">/</span></i>',
<br>
outdir = './'
<br>
forc_conv_thr = 1e-4
<br>
etot_conv_thr = 1e-5
<br>
wf_collect = .TRUE.
<br>
/
<br>
&system
<br>
ibrav= 0, A = 1, nat= 20, ntyp= 2,
<br>
ecutwfc =80,
<br>
occupations='smearing', smearing='methfessel-paxton',
degauss=0.001
<br>
/
<br>
&electrons
<br>
conv_thr = 1.0d-8
<br>
/
<br>
ATOMIC_SPECIES
<br>
Si 28.086 Si.LDA-PW-paw.UPF
<br>
Li 6.914 Li.LDA-PW-paw.UPF
<br>
BEGIN_POSITIONS
<br>
FIRST_IMAGE
<br>
ATOMIC_POSITIONS crystal
<br>
... 19 more atoms ...
<br>
Li 0.999999333 0.999999667 0.204659885
<br>
LAST_IMAGE
<br>
ATOMIC_POSITIONS crystal
<br>
... 19 more atoms ...
<br>
Li 0.333333000 0.666667000 0.183118157
<br>
END_POSITIONS
<br>
K_POINTS automatic
<br>
16 16 4 0 0 0
<br>
CELL_PARAMETERS
<br>
4.285988951 0.000000000 0.000000000
<br>
-2.142994476 3.711775312 0.000000000
<br>
0.000000000 0.000000000 17.689265178
<br>
END_ENGINE_INPUT
<br>
END
<br>
<br>
hope these information help.
<br>
<br>
On 08/19/2014 12:00 PM, <a class="moz-txt-link-abbreviated"
href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>
wrote:
<br>
<blockquote type="cite" style="color: #000000;">Message: 12 Date:
Tue, 19 Aug 2014 11:56:57 +0200 From: Paolo Giannozzi <a
class="moz-txt-link-rfc2396E"
href="mailto:paolo.giannozzi@uniud.it"><paolo.giannozzi@uniud.it></a>
Subject: Re: [Pw_forum] D_S (l=3) for this symmetry operation is
not orthogonal To: PWSCF Forum <a class="moz-txt-link-rfc2396E"
href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>
Message-ID: <a class="moz-txt-link-rfc2396E"
href="mailto:1408442217.15612.24.camel@pania.fastwebnet.it"><1408442217.15612.24.camel@pania.fastwebnet.it></a>
Content-Type: text/plain; charset="UTF-8" On Tue, 2014-08-19 at
10:48 +0200, Thomas Gruber wrote:
<br>
<blockquote type="cite" style="color: #000000;">> I forgot
to tell, that I am using QE 5.1.
<br>
</blockquote>
you also forgot to tell us
<br>
- if the same run works for previous QE versions
<br>
- what kind of calculations you are performing: I think that
this
<br>
"d_matrix" routine is used only in noncolinear or spin-orbit
<br>
calculations
<br>
P.
<br>
<br>
<blockquote type="cite" style="color: #000000;">> > On
08/19/2014 10:36 AM, Thomas Gruber wrote:
<br>
<blockquote type="cite" style="color: #000000;">> >
Dear all,
<br>
> >
<br>
> > I am running a NEB calculation where one atom
moves from (0,0,0.204)
<br>
> > -> (1/3,2/3,0.183) Position. The starting
structure has the space
<br>
> > group 164 (R-3m1) and the final structure has
the space group 156
<br>
> > (P3m1). In the 4. neb-iteration I get for the 7
(out of 10) image this
<br>
> > error:
<br>
> >
<br>
> >
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br>
> > Error in routine d_matrix (2):
<br>
> > D_S (l=3) for this symmetry operation is
not orthogonal
<br>
> >
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br>
> >
<br>
> > Can someone tell, how to deal with this error,
to get my neb
<br>
> > calculation done?
<br>
> >
<br>
> > Beginning of the input-file:
<br>
> >
<br>
> > BEGIN
<br>
> > BEGIN_PATH_INPUT
<br>
> > &PATH
<br>
> > string_method ='neb',
<br>
> > restart_mode='from_scratch',
<br>
> > nstep_path=50,
<br>
> > num_of_images = 10
<br>
> > opt_scheme = "broyden",
<br>
> > CI_scheme = "auto",
<br>
> > first_last_opt=.true.
<br>
> > /
<br>
> > END_PATH_INPUT
<br>
> > ...
<br>
> >
<br>
> > Thanks in advise.
<br>
> >
<br>
</blockquote>
> > </blockquote>
</blockquote>
<br>
<br>
<div class="moz-txt-sig"><span class="moz-txt-tag">-- <br>
</span>TU Bergakademie Freiberg
<br>
<br>
Dipl. Chem. Thomas Gruber
<br>
Institut für Theoretische Physik
<br>
Leipziger Str. 23 / OG. 14
<br>
D-09599 Freiberg
<br>
<br>
Tel: +49 3731 39-2006
<br>
Email: <a class="moz-txt-link-abbreviated"
href="mailto:thomas.gruber@physik.tu-freiberg.de">thomas.gruber@physik.tu-freiberg.de</a>
<br>
Webseite: tu-freiberg.de
<br>
<br>
</div>
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