[Wannier] Wannier90 and quantum espresso and spin orbit coupling
H. Lee
hjunlee at gmail.com
Tue Aug 27 07:55:06 CEST 2019
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>
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.richter at 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 at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/wannier
>
>
> _______________________________________________
> Wannier mailing listWannier at 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.richter at tu-berlin.de
> Tel: +49-30-314-24858 (office)
> Fax: +49-30-314-21130http://www.itp.TU-Berlin.DE/knorr/
>
> ------------------------------------------------------------
>
>
> _______________________________________________
> Wannier mailing listWannier at 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.richter at tu-berlin.de
> Tel: +49-30-314-24858 (office)
> Fax: +49-30-314-21130http://www.itp.TU-Berlin.DE/knorr/
>
> ------------------------------------------------------------
>
> _______________________________________________
> Wannier mailing list
> Wannier at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/wannier
>
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