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    <div class="moz-cite-prefix">Dear Hyungjun Lee,</div>
    <div class="moz-cite-prefix"><br>
    </div>
    <div class="moz-cite-prefix">I have uploaded the files<br>
    </div>
    <div class="moz-cite-prefix"><span><span><a
            href="https://gigamove.rz.rwth-aachen.de/d/id/vn482q3t4NHEeU">https://gigamove.rz.rwth-aachen.de/d/id/vn482q3t4NHEeU</a><br>
        </span></span></div>
    <div class="moz-cite-prefix"><br>
    </div>
    <div class="moz-cite-prefix">please not that they use a different
      quantum espresso run than the files provided before (higher cut
      off energy).<br>
      But it does not change the overall behaviour.</div>
    <div class="moz-cite-prefix"><br>
    </div>
    <div class="moz-cite-prefix">Thanks,</div>
    <div class="moz-cite-prefix"><br>
    </div>
    <div class="moz-cite-prefix">Marten<br>
      <span><span></span></span></div>
    <div class="moz-cite-prefix"><br>
    </div>
    <div class="moz-cite-prefix">Am 27.08.19 um 07:55 schrieb H. Lee:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAP8DXZgU5DVN2gAr2ai276giKNQ+SgOHf=MF+ycFe9kuPFBuVg@mail.gmail.com">
      <meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
      <div dir="ltr">
        <div dir="ltr">Dear Marten Richter:
          <div><br>
          </div>
          <div>Preconditioning in Wannier90 just filters the components
            in the gradient due to the large lattice vectors and it does
            not always improve convergence; in some cases, it worsens
            the convergence.</div>
          <div><br>
          </div>
          <div>I want to know the final spreads of all Wannier functions
            (WFs) for the cases of (1) precond=T and (2) precond=F. (in
            your case, the 14th WF still has the large spread of 7.8)</div>
          <div><br>
          </div>
          <div>Additionally, could you upload amn and mmn files?<br>
          </div>
          <div><br>
          </div>
          <div>Sincerely,</div>
          <div><br>
          </div>
          <div>Hyungjun Lee</div>
        </div>
        <br>
        <div class="gmail_quote">
          <div dir="ltr" class="gmail_attr">On Mon, Aug 26, 2019 at 9:38
            PM Marten Richter <<a
              href="mailto:marten.richter@tu-berlin.de"
              moz-do-not-send="true">marten.richter@tu-berlin.de</a>>
            wrote:<br>
          </div>
          <blockquote class="gmail_quote" style="margin:0px 0px 0px
            0.8ex;border-left:1px solid
            rgb(204,204,204);padding-left:1ex">
            <div bgcolor="#FFFFFF">
              <div class="gmail-m_-6627916185210023166moz-cite-prefix">Dear
                Marco,</div>
              <div class="gmail-m_-6627916185210023166moz-cite-prefix">I
                have found a solution.</div>
              <div class="gmail-m_-6627916185210023166moz-cite-prefix">Besides
                the missing guiding_centres = .true., I have now set
                precond = false .<br>
                This seems to have caused the problems, I am wondering
                why it affected only one spin or was this a coincidence?</div>
              <div class="gmail-m_-6627916185210023166moz-cite-prefix"><br>
              </div>
              <div class="gmail-m_-6627916185210023166moz-cite-prefix">Thanks,</div>
              <div class="gmail-m_-6627916185210023166moz-cite-prefix"><br>
              </div>
              <div class="gmail-m_-6627916185210023166moz-cite-prefix">Marten<br>
              </div>
              <div class="gmail-m_-6627916185210023166moz-cite-prefix"><br>
              </div>
              <div class="gmail-m_-6627916185210023166moz-cite-prefix">Am
                22.08.19 um 15:27 schrieb Marten Richter:<br>
              </div>
              <blockquote type="cite">
                <div class="gmail-m_-6627916185210023166moz-cite-prefix">Dear
                  Marco,</div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix">I
                  have now rerun the calculation with guiding_centres =
                  .true. .</div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix">Here
                  is the wout <span><span><a
                        href="https://gigamove.rz.rwth-aachen.de/d/id/VU8FWXMMrYgyS9"
                        target="_blank" moz-do-not-send="true">https://gigamove.rz.rwth-aachen.de/d/id/VU8FWXMMrYgyS9</a> 
                      for download.</span></span></div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix"><span><span>The
                      spread is much smaller, however it seems as if the
                      algorithm is restarting since the spread went up
                      several times.</span></span></div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix"><span><span>The
                      band along the kpath does look ok, even though the
                      conduction band SO splitting seems to be too
                      small.</span></span></div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix"><span><span>Using
                      an interpolation from my code I still get
                      distortions (see surface plot) at singular points.</span></span></div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix"><span><span>Is
                      it possible, that single points from the
                      underlying DFT are broken? I have compared my
                      input files cutoff energy and it is smaller than
                      yours, can this be the problem?<br>
                    </span></span></div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix"><br>
                </div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix">Thank
                  you very much,<br>
                </div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix"><br>
                </div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix">Marten<br>
                </div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix"><br>
                </div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix"><br>
                </div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix"><br>
                </div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix"><br>
                </div>
                <div class="gmail-m_-6627916185210023166moz-cite-prefix">Am
                  21.08.19 um 10:39 schrieb Gibertini Marco:<br>
                </div>
                <blockquote type="cite"> Dear Marten,<br>
                  <br>
                  I did almost identical calculations few years back
                  (see <a
                    href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.245411"
                    target="_blank" moz-do-not-send="true">PRB 90,
                    245411 (2014)</a>) without any issue.<br>
                  Since I still have all data from Quantum ESPRESSO
                  (.mmn, .amn, .eig, .spn), I tried to perform again the
                  wannierization and interpolation using the most recent
                  version of Wannier90 to check that no bug was
                  introduced in the meantime.<br>
                  <br>
                  I got exactly the same results as in 2014, so I would
                  rule out problems with Wannier90.<br>
                  <br>
                  The issue might then arise from pw2wannier90 (that I
                  haven't checked yet) or from your inputs.<br>
                  In this respect, a crucial difference I see with
                  respect to my input (which is otherwise almost
                  identical to yours, apart that I use a 12x12x1 k-grid)
                  is that you don't use guiding_centres = .true.<br>
                  For 2D materials centred in the middle of the unit
                  cell along the vertical direction (as in your case)
                  the wannierization can go nuts with guiding_centres =
                  .false. (which is the default value). Have you checked
                  that the spreads look reasonable? Can you send me the
                  .wout?<br>
                  <br>
                  Please, try to see if guiding_centres = .true. solves
                  your problems. If not, we'll investigate further. <br>
                  <br>
                  Hope this helps!<br>
                  <br>
                  Marco
                  <pre class="gmail-m_-6627916185210023166moz-signature" cols="72">-- 
****
Marco Gibertini
****************************************
Post-doctoral Research Scientist
Theory and Simulation of Materials
École Polytechnique Fédérale de Lausanne</pre>
                  <p><br>
                  </p>
                  <p><br>
                  </p>
                  <div
                    class="gmail-m_-6627916185210023166moz-cite-prefix">On
                    8/20/19 11:47 AM, Marten Richter wrote:<br>
                  </div>
                  <blockquote type="cite">
                    <p>Dear Wannier90 experts,</p>
                    <p>I am relatively new to Wannier90 and also Quantum
                      Espresso, but I need for development some example
                      file for monolayer MoS2 including Spin Orbit
                      coupling.<br>
                      I will use the files generated by Wannier90 to
                      interpolate the bandstructure and TB coefficients
                      to a 1024x1024 grid using a custom code (needs to
                      be 2^n points).</p>
                    <p>I used files from <a
                        class="gmail-m_-6627916185210023166moz-txt-link-abbreviated"
                        href="http://www.materialscloud.org"
                        target="_blank" moz-do-not-send="true">www.materialscloud.org</a>
                      as basis for the calculation I only replaced the
                      pseudo potentials with relativistic potentials and
                      I increased the cutoff energy, since I get
                      otherwise non positive S in quantum espresso.<br>
                    </p>
                    <p>My problem is, that one Spin component behaves
                      fine and the other one shows strong oscillations
                      around the gamma point. (visible the bandstructure
                      plotted by my code, but also in the wannier post
                      processing plot, both attached). It gets better
                      for more iterations, but what is the reason  for
                      the poor convergence.<br>
                    </p>
                    <p>I hope, this is the right list, since it might be
                      also a problem with quantum espresso, but I did
                      not want to cross post.</p>
                    <p>Thank you very much in advance!<br>
                    </p>
                    <p>Best regards,</p>
                    <p>Marten Richter </p>
                    <pre class="gmail-m_-6627916185210023166moz-signature" cols="72">------------------------------------------------------------
Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany
------------------------------------------------------------
email: <a class="gmail-m_-6627916185210023166moz-txt-link-abbreviated" href="mailto:marten.richter@tu-berlin.de" target="_blank" moz-do-not-send="true">marten.richter@tu-berlin.de</a>
Tel: +49-30-314-24858 (office)
Fax: +49-30-314-21130
<a class="gmail-m_-6627916185210023166moz-txt-link-freetext" href="http://www.itp.TU-Berlin.DE/knorr/" target="_blank" moz-do-not-send="true">http://www.itp.TU-Berlin.DE/knorr/</a>

------------------------------------------------------------



File for scf calculation

&CONTROL
  calculation = 'scf'
  outdir = './'
  prefix = 'mos2'
  pseudo_dir = './'

  restart_mode = 'from_scratch'
  verbosity = 'high'
/
&SYSTEM
  degauss =   2.0000000000d-02
  ecutrho =   3.0000000000d+02
  ecutwfc =   4.375000000000d+01
!  ecutrho =   2.4000000000d+02
!  ecutwfc =   3.5000000000d+01
!!  ecutrho =   4.8000000000d+02
!!  ecutwfc =   7.0000000000d+01
  assume_isolated = '2D'
  ibrav = 0
  nat = 3
  ntyp = 2
  occupations = 'smearing'
  smearing = 'cold'
  noncolin = .true.
  lspinorb = .true.
/
&ELECTRONS
  conv_thr =   3.0000000000d-09

  diago_full_acc = .true.
  diagonalization = 'cg'
  electron_maxstep = 100
/
ATOMIC_SPECIES
Mo     95.94 Mo.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
S      32.066 S.rel-pbe-nl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Mo           0.0000000000       1.8406963043      11.5773510440 
S            1.5940897602       0.9203481522      10.0188259936 
S            1.5940897602       0.9203481522      13.1358760945 
K_POINTS crystal
625
  0.00000000  0.00000000  0.00000000  1.600000e-03 
        should represent a 25x25 grid, cut out here



CELL_PARAMETERS angstrom
      3.1881795204       0.0000000000       0.0000000000
     -1.5940897602       2.7610444565       0.0000000000
      0.0000000000       0.0000000000      23.1547020881

File for nscf calculation


&CONTROL
  calculation = 'bands'
  outdir = './'
  prefix = 'mos2'
  pseudo_dir = './'
  restart_mode = 'restart'
  verbosity = 'high'
/
&SYSTEM
  degauss =   2.0000000000d-02


  ecutrho =   3.0000000000d+02
  ecutwfc =   4.375000000000d+01
!  ecutrho =   2.4000000000d+02
!  ecutwfc =   3.5000000000d+01
!!  ecutrho =   4.8000000000d+02
!!  ecutwfc =   7.0000000000d+01
  ibrav = 0
  assume_isolated = '2D'
  nat = 3
  ntyp = 2
  occupations = 'smearing'
  smearing = 'cold'
  noncolin = .true.
  lspinorb = .true.
/

&ELECTRONS
  conv_thr =   3.0000000000d-09
  diago_full_acc = .true.
  diagonalization = 'cg'


  electron_maxstep = 100
/
ATOMIC_SPECIES
Mo     95.94 Mo.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
S      32.066 S.rel-pbe-nl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Mo           0.0000000000       1.8406963043      11.5773510440 
S            1.5940897602       0.9203481522      10.0188259936 
S            1.5940897602       0.9203481522      13.1358760945 
K_POINTS crystal
625
  0.00000000  0.00000000  0.00000000  1.600000e-03 
Rest cut out here 

CELL_PARAMETERS angstrom
      3.1881795204       0.0000000000       0.0000000000
     -1.5940897602       2.7610444565       0.0000000000
      0.0000000000       0.0000000000     
 23.1547020881

File for wannier90 input

&inputpp
    outdir = './'
    prefix = 'mos2'
    seedname = 'mos2'
    spin_component = 'none'
    write_mmn = .true.
    write_amn = .true.
    write_unk = .false.

    write_dmn = .false.
    write_spn = .true.
    read_sym = .false.
    wan_mode = 'standalone'
/

File for wannier90 input

bands_plot = true
#restart = plot
write_hr = true
write_rmn = true
write_bvec = true
write_u_matrices = true
spinors = true
spin_decomp = true
kpath = true
kpath_task = bands
kpath_bands_colour = spin


num_wann        = 22 
num_iter        = 3600
num_bands       = 22
exclude_bands = 1-12


wannier_plot=.false.
wannier_plot_supercell = 3

precond = true
trial_step = 1.0

begin atoms_frac
Mo           0.0000000000       1.8406963043      11.5773510440 
S            1.5940897602       0.9203481522      10.0188259936 
S            1.5940897602       0.9203481522      13.1358760945 
end atoms_frac


begin projections
Mo:dxy;dyz;dxz;dx2-y2;dz2        
S:px;py;pz
end projections


begin kpoint_path
G 0.000000  0.000000  0.000000  M 0.50000 0.0000 0.0000000
M 0.500000  0.000000  0.000000  K 0.666666 -0.333333 0.0000000
K 0.666666   -0.333333   0.000000  KP 0.333333 -0.666666   0.000000
KP 0.333333 -0.666666   0.000000  G 0.00000 0.0000 0.0000000
end kpoint_path


begin unit_cell_cart
3.1881795204       0.0000000000       0.0000000000
-1.5940897602       2.7610444565       0.0000000000
0.0000000000       0.0000000000      23.1547020881
end unit_cell_cart

mp_grid : 25 25 1

begin kpoints
  0.00000000  0.00000000  0.00000000 
  0.00000000  0.04000000  0.00000000 
  snip should be the same 25x25 grid
end kpoints




 </pre>
                    <br>
                    <fieldset
                      class="gmail-m_-6627916185210023166mimeAttachmentHeader"></fieldset>
                    <pre class="gmail-m_-6627916185210023166moz-quote-pre">_______________________________________________
Wannier mailing list
<a class="gmail-m_-6627916185210023166moz-txt-link-abbreviated" href="mailto:Wannier@lists.quantum-espresso.org" target="_blank" moz-do-not-send="true">Wannier@lists.quantum-espresso.org</a>
<a class="gmail-m_-6627916185210023166moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a>
</pre>
                  </blockquote>
                  <br>
                  <fieldset
                    class="gmail-m_-6627916185210023166mimeAttachmentHeader"></fieldset>
                  <pre class="gmail-m_-6627916185210023166moz-quote-pre">_______________________________________________
Wannier mailing list
<a class="gmail-m_-6627916185210023166moz-txt-link-abbreviated" href="mailto:Wannier@lists.quantum-espresso.org" target="_blank" moz-do-not-send="true">Wannier@lists.quantum-espresso.org</a>
<a class="gmail-m_-6627916185210023166moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a>
</pre>
                </blockquote>
                <p><br>
                </p>
                <pre class="gmail-m_-6627916185210023166moz-signature" cols="72">-- 
------------------------------------------------------------
Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany
------------------------------------------------------------
email: <a class="gmail-m_-6627916185210023166moz-txt-link-abbreviated" href="mailto:marten.richter@tu-berlin.de" target="_blank" moz-do-not-send="true">marten.richter@tu-berlin.de</a>
Tel: +49-30-314-24858 (office)
Fax: +49-30-314-21130
<a class="gmail-m_-6627916185210023166moz-txt-link-freetext" href="http://www.itp.TU-Berlin.DE/knorr/" target="_blank" moz-do-not-send="true">http://www.itp.TU-Berlin.DE/knorr/</a>

------------------------------------------------------------
</pre>
                <br>
                <fieldset
                  class="gmail-m_-6627916185210023166mimeAttachmentHeader"></fieldset>
                <pre class="gmail-m_-6627916185210023166moz-quote-pre">_______________________________________________
Wannier mailing list
<a class="gmail-m_-6627916185210023166moz-txt-link-abbreviated" href="mailto:Wannier@lists.quantum-espresso.org" target="_blank" moz-do-not-send="true">Wannier@lists.quantum-espresso.org</a>
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</pre>
              </blockquote>
              <p><br>
              </p>
              <pre class="gmail-m_-6627916185210023166moz-signature" cols="72">-- 
------------------------------------------------------------
Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany
------------------------------------------------------------
email: <a class="gmail-m_-6627916185210023166moz-txt-link-abbreviated" href="mailto:marten.richter@tu-berlin.de" target="_blank" moz-do-not-send="true">marten.richter@tu-berlin.de</a>
Tel: +49-30-314-24858 (office)
Fax: +49-30-314-21130
<a class="gmail-m_-6627916185210023166moz-txt-link-freetext" href="http://www.itp.TU-Berlin.DE/knorr/" target="_blank" moz-do-not-send="true">http://www.itp.TU-Berlin.DE/knorr/</a>

------------------------------------------------------------
</pre>
            </div>
            _______________________________________________<br>
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              target="_blank" moz-do-not-send="true">Wannier@lists.quantum-espresso.org</a><br>
            <a
              href="https://lists.quantum-espresso.org/mailman/listinfo/wannier"
              rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><br>
          </blockquote>
        </div>
      </div>
    </blockquote>
    <p><br>
    </p>
    <pre class="moz-signature" cols="72">-- 
------------------------------------------------------------
Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany
------------------------------------------------------------
email: <a class="moz-txt-link-abbreviated" href="mailto:marten.richter@tu-berlin.de">marten.richter@tu-berlin.de</a>
Tel: +49-30-314-24858 (office)
Fax: +49-30-314-21130
<a class="moz-txt-link-freetext" href="http://www.itp.TU-Berlin.DE/knorr/">http://www.itp.TU-Berlin.DE/knorr/</a>

------------------------------------------------------------
</pre>
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