<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">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">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">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">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">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">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>
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<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">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">http://www.itp.TU-Berlin.DE/knorr/</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">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">http://www.itp.TU-Berlin.DE/knorr/</a>
------------------------------------------------------------
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