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 >
_______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier