[Wannier] Wannier90 and quantum espresso and spin orbit coupling
Marten Richter
marten.richter at tu-berlin.de
Mon Aug 26 14:38:10 CEST 2019
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 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/
>
> ------------------------------------------------------------
>
> _______________________________________________
> Wannier mailing list
> Wannier at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/wannier
--
------------------------------------------------------------
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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