<html>
  <head>
    <meta content="text/html; charset=ISO-8859-1"
      http-equiv="Content-Type">
  </head>
  <body bgcolor="#FFFFFF" text="#000000">
    <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>
    </div>
  </body>
</html>