[Wannier] Wannier90 and quantum espresso and spin orbit coupling
Marten Richter
marten.richter at tu-berlin.de
Wed Aug 28 14:50:14 CEST 2019
Dear Hyungjun Lee,
thank you for spotting this.
It works now much better... a spread of 38 in the first iteration, which
is very close to final value around 37.
Thank you,
Marten
Am 27.08.19 um 15:25 schrieb H. Lee:
> Dear Marten:
>
> If I remember correctly, I obtained very small spreads for all Wannier
> functions (WFs) even at the first iteration for monolayer MoS2. The
> only differences from your inputs are: (1) diagon='davidson' (2) use
> of NC or USPP for pseudo potentials, but I thought that they are not
> important.
>
> I thought that very large spreads for some WFs at the first iteration
> in your case signals some problem.
> So I checked your inputs and outputs again and found that you made a
> mistake in specifying the atomic coordinates in mos2.win;
>
> replace "atom_frac" with "atom_cart" in mos2.win
>
> That is, you started from very bad initial projections.
>
> The fact that the minimisation was slower in case of precond=T tells
> us that in your case preconditioning can't improve convergence; maybe
> you have to change some parameter (alpha?) in wannierise.F90 (see the
> source code.)
>
> Sincerely,
>
> Hyungjun Lee
>
>
>
> On Tue, Aug 27, 2019 at 5:29 PM Marten Richter
> <marten.richter at tu-berlin.de <mailto:marten.richter at tu-berlin.de>> wrote:
>
> 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 <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/
>
> ------------------------------------------------------------
>
--
------------------------------------------------------------
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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