[Wannier] Wannier90 and quantum espresso and spin orbit coupling
Marten Richter
marten.richter at tu-berlin.de
Tue Aug 27 10:29:30 CEST 2019
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.richter at tu-berlin.de <mailto:marten.richter at 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.richter at tu-berlin.de <mailto: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 <mailto:Wannier at lists.quantum-espresso.org>
>>>> https://lists.quantum-espresso.org/mailman/listinfo/wannier
>>>
>>> _______________________________________________
>>> Wannier mailing list
>>> Wannier at lists.quantum-espresso.org <mailto: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 <mailto: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 <mailto: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 <mailto: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
> <mailto: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/
------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190827/ce1b70c4/attachment-0001.html>
More information about the Wannier
mailing list