Dear Wien2k users, Recently,I begin learn how to use wien2wannier, but there are some problems I met. when I run wannier90.x -pp srvo3 after write_win, an error is shown as, 'wannier90 error: examine the output/error file for details', but when I copy debug.win in templates file to srvo3.win, it can run normally. The case.werr and case.win are shown as following:
THE case.werr is Wannier90: Execution started on 10Jul2011 at 17:30:36 Exiting....... Error: Wrong number of lines in block kpoints AND THE case.win is iprint = 3 num_bands = 3 num_wann = 3 num_iter = 1000 num_print_cycles =100 !conv_window = 20 !conv_tol = 0.0001 !conv_noise_amp = 1 !conv_noise_num = 3 !dis_froz_min = 7. !dis_froz_max = 9. dis_mix_ratio = 0.5 write_proj = .true. write_xyz = .true. translate_home_cell = .false. !SYSTEM begin unit_cell_cart bohr 7.2613000 0.0000000 0.0000000 0.0000000 7.2613000 0.0000000 0.0000000 0.0000000 7.2613000 end unit_cell_cart begin atoms_cart Sr 0.00000 0.00000 0.00000 V 1.92126 1.92126 1.92126 O 0.00000 1.92126 1.92126 O 1.92126 0.00000 1.92126 O 1.92126 1.92126 0.00000 end atoms_cart begin projections end projections begin kpoint_path GAM 0.00 0.00 0.00 M 0.50 0.00 0.50 M 0.50 0.00 0.50 R 0.50 0.50 0.50 R 0.50 0.50 0.50 GAM 0.00 0.00 0.00 GAM 0.00 0.00 0.00 X 0.00 0.00 0.50 X 0.00 0.00 0.50 M 0.00 0.50 0.50 end kpoint_path bands_plot = .true. bands_num_points = 23 !bands_plot_mode = cut !bands_plot_project = 1 wannier_plot = .false. !restart = plot hr_plot = .true. !dist_cutoff = 10 kmesh_tol = 0.0001 ! 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If I should give more information tell me please. Thanks in advance Ge Zhi-qi Physics Department, hebei University, China Email: gzqdyouxiang at 163.com Tel/Fax Office: +86-5079560 Tel Lab.: +86-5079560 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110711/2904d7bf/attachment.htm>
