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 <mailto: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
    <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.rich...@tu-berlin.de  <mailto:marten.rich...@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




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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.rich...@tu-berlin.de  <mailto:marten.rich...@tu-berlin.de>
    Tel: +49-30-314-24858 (office)
    Fax: +49-30-314-21130
    http://www.itp.TU-Berlin.DE/knorr/

    ------------------------------------------------------------

    _______________________________________________
    Wannier mailing list
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<mailto: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  <mailto:marten.rich...@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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    <mailto:Wannier@lists.quantum-espresso.org>
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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.rich...@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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