[Wannier] Wannier90 and quantum espresso and spin orbit coupling
Marten Richter
marten.richter at tu-berlin.de
Wed Aug 21 11:39:01 CEST 2019
Dear Marco,
thank you very much for the help.
I have just started the calculation with guiding_centres = .true. and I
have already after 32 iterations a spread of 447 compared to a spread of
2684. after more than 3500 iterations guiding_centres = .false. .
I will report back about the final result, but I think this was the problem.
Thanks,
Marten
--
------------------------------------------------------------
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/
------------------------------------------------------------
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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