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.rich...@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.rich...@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 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.rich...@tu-berlin.de
>> Tel: +49-30-314-24858 (office)
>> Fax: +49-30-314-21130http://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 
>> listWannier@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/wannier
>>
>>
>> _______________________________________________
>> Wannier mailing 
>> listWannier@lists.quantum-espresso.orghttps://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.rich...@tu-berlin.de
>> Tel: +49-30-314-24858 (office)
>> Fax: +49-30-314-21130http://www.itp.TU-Berlin.DE/knorr/
>>
>> ------------------------------------------------------------
>>
>>
>> _______________________________________________
>> Wannier mailing 
>> listWannier@lists.quantum-espresso.orghttps://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.rich...@tu-berlin.de
>> Tel: +49-30-314-24858 (office)
>> Fax: +49-30-314-21130http://www.itp.TU-Berlin.DE/knorr/
>>
>> ------------------------------------------------------------
>>
>> _______________________________________________
>> Wannier mailing list
>> Wannier@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.rich...@tu-berlin.de
> Tel: +49-30-314-24858 (office)
> Fax: +49-30-314-21130http://www.itp.TU-Berlin.DE/knorr/
>
> ------------------------------------------------------------
>
>
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