[Wannier] Wannier90 and quantum espresso and spin orbit coupling
Marten Richter
marten.richter at tu-berlin.de
Thu Aug 22 15:27:43 CEST 2019
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 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.richter at 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
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> Wannier mailing list
>> Wannier at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/wannier
>
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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.richter at 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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