<div dir="ltr"><div dir="ltr">Dear Marten:<div><br></div><div>If I remember correctly, I obtained very small spreads for all Wannier functions (WFs) even at the first iteration for monolayer MoS2. The only differences from your inputs are: (1) diagon='davidson' (2) use of NC or USPP for pseudo potentials, but I thought that they are not important.</div><div><br></div><div>I thought that very large spreads for some WFs at the first iteration in your case signals some problem.</div><div>So I checked your inputs and outputs again and found that you made a mistake in specifying the atomic coordinates in mos2.win; </div><div><br></div><div>replace "atom_frac" with "atom_cart" in mos2.win<br></div><div><br></div><div>That is, you started from very bad initial projections.</div><div><br></div><div>The fact that the minimisation was slower in case of precond=T tells us that in your case preconditioning can't improve convergence; maybe you have to change some parameter (alpha?) in wannierise.F90 (see the source code.)</div><div><br></div><div>Sincerely,</div><div><br></div><div>Hyungjun Lee</div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 27, 2019 at 5:29 PM Marten Richter <<a href="mailto:marten.richter@tu-berlin.de" target="_blank">marten.richter@tu-berlin.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix">Dear Hyungjun Lee,</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix">I have uploaded the files<br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix"><span><span><a href="https://gigamove.rz.rwth-aachen.de/d/id/vn482q3t4NHEeU" target="_blank">https://gigamove.rz.rwth-aachen.de/d/id/vn482q3t4NHEeU</a><br>
</span></span></div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-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="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix">Thanks,</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix">Marten<br>
<span><span></span></span></div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-cite-prefix">Am 27.08.19 um 07:55 schrieb H. Lee:<br>
</div>
<blockquote type="cite">
<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" target="_blank">marten.richter@tu-berlin.de</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix">Dear
Marco,</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix">I
have found a solution.</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix">Thanks,</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix">Marten<br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix">Am
22.08.19 um 15:27 schrieb Marten Richter:<br>
</div>
<blockquote type="cite">
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix">Dear
Marco,</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix">I
have now rerun the calculation with guiding_centres =
.true. .</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix">Thank
you very much,<br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix">Marten<br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-cite-prefix"><br>
</div>
<div class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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>
<br>
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<pre class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-txt-link-freetext" href="http://www.itp.TU-Berlin.DE/knorr/" target="_blank">http://www.itp.TU-Berlin.DE/knorr/</a>
------------------------------------------------------------
</pre>
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<p><br>
</p>
<pre class="gmail-m_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-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_-8285569389342153002gmail-m_3494800929260992045gmail-m_-6627916185210023166moz-txt-link-freetext" href="http://www.itp.TU-Berlin.DE/knorr/" target="_blank">http://www.itp.TU-Berlin.DE/knorr/</a>
------------------------------------------------------------
</pre>
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</div>
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<pre class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-signature" cols="72">--
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Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany
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email: <a class="gmail-m_-8285569389342153002gmail-m_3494800929260992045moz-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_-8285569389342153002gmail-m_3494800929260992045moz-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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