Dear Hyungjun Lee,
I have uploaded the files
https://gigamove.rz.rwth-aachen.de/d/id/vn482q3t4NHEeU
please not that they use a different quantum espresso run than the files
provided before (higher cut off energy).
But it does not change the overall behaviour.
Thanks,
Marten
Am 27.08.19 um 07:55 schrieb H. Lee:
Dear Marten Richter:
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.
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)
Additionally, could you upload amn and mmn files?
Sincerely,
Hyungjun Lee
On Mon, Aug 26, 2019 at 9:38 PM Marten Richter
<marten.rich...@tu-berlin.de <mailto:marten.rich...@tu-berlin.de>> wrote:
Dear Marco,
I have found a solution.
Besides the missing guiding_centres = .true., I have now set
precond = false .
This seems to have caused the problems, I am wondering why it
affected only one spin or was this a coincidence?
Thanks,
Marten
Am 22.08.19 um 15:27 schrieb Marten Richter:
Dear Marco,
I have now rerun the calculation with guiding_centres = .true. .
Here is the wout
https://gigamove.rz.rwth-aachen.de/d/id/VU8FWXMMrYgyS9 for download.
The spread is much smaller, however it seems as if the algorithm
is restarting since the spread went up several times.
The band along the kpath does look ok, even though the conduction
band SO splitting seems to be too small.
Using an interpolation from my code I still get distortions (see
surface plot) at singular points.
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?
Thank you very much,
Marten
Am 21.08.19 um 10:39 schrieb Gibertini Marco:
Dear Marten,
I did almost identical calculations few years back (see PRB 90,
245411 (2014)
<https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.245411>)
without any issue.
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.
I got exactly the same results as in 2014, so I would rule out
problems with Wannier90.
The issue might then arise from pw2wannier90 (that I haven't
checked yet) or from your inputs.
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.
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?
Please, try to see if guiding_centres = .true. solves your
problems. If not, we'll investigate further.
Hope this helps!
Marco
--
****
Marco Gibertini
****************************************
Post-doctoral Research Scientist
Theory and Simulation of Materials
École Polytechnique Fédérale de Lausanne
On 8/20/19 11:47 AM, Marten Richter wrote:
Dear Wannier90 experts,
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.
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).
I used files from www.materialscloud.org
<http://www.materialscloud.org> 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.
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.
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.
Thank you very much in advance!
Best regards,
Marten Richter
------------------------------------------------------------
Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany
------------------------------------------------------------
email:marten.rich...@tu-berlin.de <mailto:marten.rich...@tu-berlin.de>
Tel: +49-30-314-24858 (office)
Fax: +49-30-314-21130
http://www.itp.TU-Berlin.DE/knorr/
------------------------------------------------------------
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
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--
------------------------------------------------------------
Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany
------------------------------------------------------------
email:marten.rich...@tu-berlin.de <mailto:marten.rich...@tu-berlin.de>
Tel: +49-30-314-24858 (office)
Fax: +49-30-314-21130
http://www.itp.TU-Berlin.DE/knorr/
------------------------------------------------------------
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--
------------------------------------------------------------
Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany
------------------------------------------------------------
email:marten.rich...@tu-berlin.de <mailto:marten.rich...@tu-berlin.de>
Tel: +49-30-314-24858 (office)
Fax: +49-30-314-21130
http://www.itp.TU-Berlin.DE/knorr/
------------------------------------------------------------
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--
------------------------------------------------------------
Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany
------------------------------------------------------------
email: marten.rich...@tu-berlin.de
Tel: +49-30-314-24858 (office)
Fax: +49-30-314-21130
http://www.itp.TU-Berlin.DE/knorr/
------------------------------------------------------------
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