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Dear Marten,<br>
<br>
I did almost identical calculations few years back (see <a
moz-do-not-send="true"
href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.245411">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="moz-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="moz-cite-prefix">On 8/20/19 11:47 AM, Marten Richter
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:0311169d-bfbe-e34f-a1fa-d00bf5b10ef4@tu-berlin.de">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<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="moz-txt-link-abbreviated"
href="http://www.materialscloud.org" 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="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" moz-do-not-send="true">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/" moz-do-not-send="true">http://www.itp.TU-Berlin.DE/knorr/</a>
------------------------------------------------------------
<img src="cid:part5.279780B6.CF27FB67@epfl.ch" alt="" class="" width="610" height="458">
<img src="cid:part6.64DB4257.8A7E628F@epfl.ch" alt="" class="" width="589" height="442">
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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</pre>
</blockquote>
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