Dear All, i`m performing nscf calculations with quantum espresso. these runs are given to Wannier90 to produce Wannier functions. Here the input file (used after the scf run):
&control calculation = 'nscf' ! restart_mode = 'from_scratch' prefix = 'fese' tprnfor = .true. pseudo_dir = './' outdir = './' iprint = 2 wf_collect = .true. / &system ibrav = 8 celldm(1) = 10.0733642480265 celldm(2) = 1.00000000000000 celldm(3) = 1.0291721306383 nat = 8 ntyp = 5 ecutwfc = 25.0 ecutrho = 300.0 nbnd = 60 occupations = 'smearing' smearing = 'methfessel-paxton' degauss = 0.01 nspin = 2 starting_magnetization(1) = 1.0 starting_magnetization(2) = 1.0 starting_magnetization(3) = -1.0 starting_magnetization(4) = -1.0 starting_magnetization(5) = 0.0 lda_plus_u =.true. Hubbard_U(1) = 1.d-8 Hubbard_U(2) = 1.d-8 Hubbard_U(3) = 1.d-8 Hubbard_U(4) = 1.d-8 Hubbard_alpha(1) = 1.d-8 Hubbard_alpha(2) = 1.d-8 Hubbard_alpha(3) = 1.d-8 Hubbard_alpha(4) = 1.d-8 nosym=.true. ! noinv=.true. / &electrons conv_thr = 1.0d-8 diagonalization = 'cg' / ATOMIC_SPECIES [.....] ATOMIC_POSITIONS { angstrom } [......] K_POINTS crystal 1152 0.00000000 0.00000000 0.00000000 8.680556e-04 0.00000000 0.00000000 0.12500000 8.680556e-04 0.00000000 0.00000000 0.25000000 8.680556e-04 0.00000000 0.00000000 0.37500000 8.680556e-04 0.00000000 0.00000000 0.50000000 8.680556e-04 0.00000000 0.00000000 0.62500000 8.680556e-04 0.00000000 0.00000000 0.75000000 8.680556e-04 0.00000000 0.00000000 0.87500000 8.680556e-04 [....] first problem. in output file i get double number of points: [....] k( 2298) = ( 0.9166667 0.9166667 0.1214568), wk = 0.0008681 k( 2299) = ( 0.9166667 0.9166667 0.2429137), wk = 0.0008681 k( 2300) = ( 0.9166667 0.9166667 0.3643705), wk = 0.0008681 k( 2301) = ( 0.9166667 0.9166667 0.4858274), wk = 0.0008681 k( 2302) = ( 0.9166667 0.9166667 0.6072842), wk = 0.0008681 k( 2303) = ( 0.9166667 0.9166667 0.7287411), wk = 0.0008681 k( 2304) = ( 0.9166667 0.9166667 0.8501979), wk = 0.0008681 is this becasue spin polarized are treated with separated in k-points? Once the QE nscf run is finished i start with Wannier90 but i get troubles as i should have 1152 k-points. The file.pw2wan in Wannier90 looks like: &inputpp outdir = './' prefix = 'fese' seedname = 'FeSe' spin_component = 'up' write_mmn = .true. write_amn = .true. write_unk = .true. / The file.win in Wannier90 looks like: num_wann = 20 num_iter = 500 dis_num_iter = 500 iprint = 3 !here we exclude all bands except the O2p bands exclude_bands : 1-32,53-60 write_r2mn=.true. hr_plot=.true. kmesh_tol=0.00001 begin atoms_cart ang [.....] [.....] end atoms_cart begin kpoint_path [......] end kpoint_path bands_plot =T !fermi_surface_plot = .true. !To plot the WF !wannier_plot = T !wannier_plot_supercell = 2 !wannier_plot_list = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 !restart = plot guiding_centres = T begin projections Fe:dxy;dxz;dyz;dx2-y2;dz2 end projections begin unit_cell_cart bohr 10.0733642480265 0.0000 0.0000 0.0000 10.0733642480265 0.0000 0.0000 0.0000 10.3672257458371 end unit_cell_cart mp_grid : 12 12 8 begin kpoints 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12500000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.37500000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.62500000 0.00000000 0.00000000 0.75000000 [.... here there are the same 1152 k-point of the nscf run] Can you help to find out the problem? If i do unpolarized spin calculations all is working fine. thank you. cheers Gianluca -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100222/863ba2fe/attachment.htm