Dear Shi: It is very strange if we look at the subroutine of plot_main in plot.F90; the call to plot_wannier is after the call to hamiltonian_write_hr and more importantly, both of them are after Wannierization; all stuffs related to the plotting of Wannier functions (WFs) are included in the subroutine of plot_wannier.
So, in general the plotting of WFs should not affect the Wannierization process and if something affects the Wannierization process, it is natural for you to have different H(R). I think you need to know which one affects the Wannierization process (I think the plotting of WFs doesn't). I am assuming that you performed two W90 runs from the exactly same input files to W90 such as amn, mmn, etc. Sincerely, H. Lee On Mon, Dec 7, 2020 at 10:36 PM Shima Sharifi <[email protected]> wrote: > Deal all, > I am new user of wannier90. I have extracted wannier functions from a DFT > calculation (plane wave basis, PWSCF) including spin orbit coupling (SOC). > Then I turned on spinors=T and double the num_bands in my .win file. My > systems have no spin polarization. > > I am using quantum Espresso version 6.4.1 and the version of wanneir90 > library code there, is 3.0.0. > According to the paper for new features of Wannier90 (J. Phys.: Condens. > Matter 32 (2020) 165902 (25pp)), there are several possibilities for > plotting MLWFs. I’d like to one plot norm of spinor WF and in another case > I wanted to include phase information for both spin up and spin down > components. So for the first case I just turned on these items: > wannier_plot = .true. > wannier_plot_supercell = 3 > > and for the second case, I turned on these two variables as well (here for > spin up): > wannier_plot_spinor_mode = up > wannier_plot_spinor_phase = .true. > > Meanwhile, I needed to print out metric elements, so I added relevant > variables in my wannier90 input file: > write_hr = .ture. > > Then, I ran these two calculations separately using wannier90.x. I > compared my _hr.dat files from those two calculations and I obviously see > that there are some differences, which I wonder why. (I mean I expected > that “wannier_plot_spinor_mode” and “wannier_plot_spinor_phase” make some > changes just in plotting Wfs as discussed in the above paper, however it > seems that it changes metric elements, as well!) > In addition, it effects wannierisation process and even final WF centers. > In first case, it gets converged after 625 iterations, in second one after > 1256 iterations. > > Here’s my .pw2wan file: > &inputpp > outdir = './tmp' > prefix = 'r-3m_Bi2Te3' > seedname = 'r-3m_bi2te3_LDA' > write_amn = .true. > write_mmn = .true. > write_unk = .true. > reduce_unk = .true. > spin_component = 'none' > write_spn = .true. > / > > and in my Non-scf calculation, I have turned off the symmetries to include > the whole BZ. > > I’d appreciate if one can guide me how to interpret those different > _hr.dat outputs. > > Thank you in advance. > > Best, > Shi > _______________________________________________ > Wannier mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/wannier >
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