<pre>Dear Wien2k users,<br><br>Recently,I begin learn how to use wien2wannier, but there are some problems I met.<br>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:<br><br> THE case.werr is<br></pre> Wannier90: Execution started on 10Jul2011 at 17:30:36<br> Exiting.......<br> Error: Wrong number of lines in block kpoints<br><br>AND THE case.win is<br>iprint = 3<br> num_bands = 3<br> num_wann = 3<br> num_iter = 1000<br> num_print_cycles =100<br> !conv_window = 20<br> !conv_tol = 0.0001<br> !conv_noise_amp = 1<br> !conv_noise_num = 3<br> <br> !dis_froz_min&nbs!
p; = 7.<br> !dis_froz_max = 9.<br> dis_mix_ratio = 0.5<br> write_proj = .true.<br> write_xyz = .true.<br> translate_home_cell = .false.<br> <br> !SYSTEM<br> <br> begin unit_cell_cart<br> bohr<br> 7.2613000 0.0000000 0.0000000<br> 0.0000000 7.2613000 0.0000000<br> 0.0000000 0.0000000 7.2613000<br> end unit_cell_cart<br> <br> begin atoms_cart<br>Sr 0.00000 0.00000 0.00000<br>V 1.92126 1.92126 1.92126<br>O 0.00000 1.92126 1.92126<br>O 1.92126 0.00000 1.92126<br>O 1.92126 1.92126 0.00000<br> end atoms_cart<br> <br> begin projections<br> end projections<br> <br> begin kpoint_path<br>GAM 0.00 0.00 !
0.00 M 0.50 0.00 0.50<br> M
0.50 0.00 0.50 R 0.50 0.50 0.50<br> R 0.50 0.50 0.50 GAM 0.00 0.00 0.00<br>GAM 0.00 0.00 0.00 X 0.00 0.00 0.50<br> X 0.00 0.00 0.50 M 0.00 0.50 0.50<br> end kpoint_path<br><br> bands_plot = .true.<br> bands_num_points = 23<br> !bands_plot_mode = cut<br> !bands_plot_project = 1<br> wannier_plot = .false.<br> !restart = plot<br> hr_plot = .true.<br> !dist_cutoff = 10<br><br> kmesh_tol = 0.0001<br><br> ! KPOINTS<br><br> mp_grid : 8 8 8<br><br> begin kpoints<br> 0.000000000 0.000000000 0.000000000<br> 0.000000000 0!
.000000000 0.125000000<br> 0.000000000 0.000000000 0.250000000<br> 0.000000000 0.000000000 0.375000000<br> 0.000000000 0.000000000 0.500000000<br> 0.000000000 0.125000000 0.000000000<br> 0.000000000 0.125000000 0.125000000<br> 0.000000000 0.125000000 0.250000000<br> 0.000000000 0.125000000 0.375000000<br> 0.000000000 0.125000000 0.500000000<br> 0.000000000 0.125000000 0.625000000<br> 0.000000000 0.125000000 0.750000000<br> 0.000000000 0.125000000 0.875000000<br> 0.000000000 0.125000000 1.000000000<br> 0.000000000 0.250000000 0.000000000<br> 0.000000000 0.250000000 0.125000000<br> 0.000000000 0.250000000 0.250000000<br> 0.000000000 0.250000000 0.375000000<br> 0.000000000 0.2!
50000000 0.500000000<br> 0.000000000 0.250000000&nbs
p; 0.625000000<br> 0.000000000 0.250000000 0.750000000<br> 0.000000000 0.250000000 0.875000000<br> 0.000000000 0.250000000 1.000000000<br> 0.000000000 0.375000000 0.000000000<br> 0.000000000 0.375000000 0.125000000<br> 0.000000000 0.375000000 0.250000000<br> 0.000000000 0.375000000 0.375000000<br> 0.000000000 0.375000000 0.500000000<br> 0.000000000 0.375000000 0.625000000<br> 0.000000000 0.375000000 0.750000000<br> 0.000000000 0.375000000 0.875000000<br> 0.000000000 0.375000000 1.000000000<br> 0.000000000 0.500000000 0.000000000<br> 0.000000000 0.500000000 0.125000000<br> 0.000000000 0.500000000 0.250000000<br> 0.000000000 0.500000000 0.375000000<br> 0.000000000 0.500000000 !
0.500000000<br> 0.125000000 0.000000000 0.000000000<br> 0.125000000 0.000000000 0.125000000<br> 0.125000000 0.000000000 0.250000000<br> 0.125000000 0.000000000 0.375000000<br> 0.125000000 0.000000000 0.500000000<br> 0.125000000 0.000000000 0.625000000<br> 0.125000000 0.000000000 0.750000000<br> 0.125000000 0.000000000 0.875000000<br> 0.125000000 0.000000000 1.000000000<br> 0.125000000 0.125000000 0.000000000<br> 0.125000000 0.125000000 0.125000000<br> 0.125000000 0.125000000 0.250000000<br> 0.125000000 0.125000000 0.375000000<br> 0.125000000 0.125000000 0.500000000<br> 0.125000000 0.125000000 0.625000000<br> 0.125000000 0.125000000 0.750000000<br> 0.125000000 0.125000000 0.!
875000000<br> 0.125000000 0.125000000 1.000000000<br
> 0.125000000 0.250000000 0.000000000<br> 0.125000000 0.250000000 0.125000000<br> 0.125000000 0.250000000 0.250000000<br> 0.125000000 0.250000000 0.375000000<br> 0.125000000 0.250000000 0.500000000<br> 0.125000000 0.250000000 0.625000000<br> 0.125000000 0.250000000 0.750000000<br> 0.125000000 0.250000000 0.875000000<br> 0.125000000 0.250000000 1.000000000<br> 0.125000000 0.375000000 0.000000000<br> 0.125000000 0.375000000 0.125000000<br> 0.125000000 0.375000000 0.250000000<br> 0.125000000 0.375000000 0.375000000<br> 0.125000000 0.375000000 0.500000000<br> 0.125000000 0.375000000 0.625000000<br> 0.125000000 0.375000000 0.750000000<br> 0.125000000 0.375000000 0.875000000<br>&n!
bsp; 0.125000000 0.375000000 1.000000000<br> 0.125000000 0.500000000 0.000000000<br> 0.125000000 0.500000000 0.125000000<br> 0.125000000 0.500000000 0.250000000<br> 0.125000000 0.500000000 0.375000000<br> 0.125000000 0.500000000 0.500000000<br> 0.125000000 0.500000000 0.625000000<br> 0.125000000 0.500000000 0.750000000<br> 0.125000000 0.500000000 0.875000000<br> 0.125000000 0.500000000 1.000000000<br> 0.125000000 0.625000000 0.000000000<br> 0.125000000 0.625000000 0.125000000<br> 0.125000000 0.625000000 0.250000000<br> 0.125000000 0.625000000 0.375000000<br> 0.125000000 0.625000000 0.500000000<br> 0.125000000 0.625000000 0.625000000<br> 0.125000000 0.625000000 0.750000000<br>&nbs!
p; 0.125000000 0.625000000 0.875000000<br> 0.1250000
00 0.625000000 1.000000000<br> 0.125000000 0.750000000 0.000000000<br> 0.125000000 0.750000000 0.125000000<br> 0.125000000 0.750000000 0.250000000<br> 0.125000000 0.750000000 0.375000000<br> 0.125000000 0.750000000 0.500000000<br> 0.125000000 0.750000000 0.625000000<br> 0.125000000 0.750000000 0.750000000<br> 0.125000000 0.750000000 0.875000000<br> 0.125000000 0.750000000 1.000000000<br> 0.125000000 0.875000000 0.000000000<br> 0.125000000 0.875000000 0.125000000<br> 0.125000000 0.875000000 0.250000000<br> 0.125000000 0.875000000 0.375000000<br> 0.125000000 0.875000000 0.500000000<br> 0.125000000 0.875000000 0.625000000<br> 0.125000000 0.875000000 0.750000000<br> 0.125000000&!
nbsp; 0.875000000 0.875000000<br> 0.125000000 0.875000000 1.000000000<br> 0.125000000 1.000000000 0.000000000<br> 0.125000000 1.000000000 0.125000000<br> 0.125000000 1.000000000 0.250000000<br> 0.125000000 1.000000000 0.375000000<br> 0.125000000 1.000000000 0.500000000<br> 0.125000000 1.000000000 0.625000000<br> 0.125000000 1.000000000 0.750000000<br> 0.125000000 1.000000000 0.875000000<br> 0.125000000 1.000000000 1.000000000<br> 0.250000000 0.000000000 0.000000000<br> 0.250000000 0.000000000 0.125000000<br> 0.250000000 0.000000000 0.250000000<br> 0.250000000 0.000000000 0.375000000<br> 0.250000000 0.000000000 0.500000000<br> 0.250000000 0.000000000 0.625000000<br> 0.250000000&nb!
sp; 0.000000000 0.750000000<br> 0.250000000 0.000000
000 0.875000000<br> 0.250000000 0.000000000 1.000000000<br> 0.250000000 0.125000000 0.000000000<br> 0.250000000 0.125000000 0.125000000<br> 0.250000000 0.125000000 0.250000000<br> 0.250000000 0.125000000 0.375000000<br> 0.250000000 0.125000000 0.500000000<br> 0.250000000 0.125000000 0.625000000<br> 0.250000000 0.125000000 0.750000000<br> 0.250000000 0.125000000 0.875000000<br> 0.250000000 0.125000000 1.000000000<br> 0.250000000 0.250000000 0.000000000<br> 0.250000000 0.250000000 0.125000000<br> 0.250000000 0.250000000 0.250000000<br> 0.250000000 0.250000000 0.375000000<br> 0.250000000 0.250000000 0.500000000<br> 0.250000000 0.250000000 0.625000000<br> 0.250000000 0.250000000!
0.750000000<br> 0.250000000 0.250000000 0.875000000<br> 0.250000000 0.250000000 1.000000000<br> 0.250000000 0.375000000 0.000000000<br> 0.250000000 0.375000000 0.125000000<br> 0.250000000 0.375000000 0.250000000<br> 0.250000000 0.375000000 0.375000000<br> 0.250000000 0.375000000 0.500000000<br> 0.250000000 0.375000000 0.625000000<br> 0.250000000 0.375000000 0.750000000<br> 0.250000000 0.375000000 0.875000000<br> 0.250000000 0.375000000 1.000000000<br> 0.250000000 0.500000000 0.000000000<br> 0.250000000 0.500000000 0.125000000<br> 0.250000000 0.500000000 0.250000000<br> 0.250000000 0.500000000 0.375000000<br> 0.250000000 0.500000000 0.500000000<br> 0.250000000 0.500000000&n!
bsp; 0.625000000<br> 0.250000000 0.500000000 0.75000
0000<br> 0.250000000 0.500000000 0.875000000<br> 0.250000000 0.500000000 1.000000000<br> 0.250000000 0.625000000 0.000000000<br> 0.250000000 0.625000000 0.125000000<br> 0.250000000 0.625000000 0.250000000<br> 0.250000000 0.625000000 0.375000000<br> 0.250000000 0.625000000 0.500000000<br> 0.250000000 0.625000000 0.625000000<br> 0.250000000 0.625000000 0.750000000<br> 0.250000000 0.625000000 0.875000000<br> 0.250000000 0.625000000 1.000000000<br> 0.250000000 0.750000000 0.000000000<br> 0.250000000 0.750000000 0.125000000<br> 0.250000000 0.750000000 0.250000000<br> 0.250000000 0.750000000 0.375000000<br> 0.250000000 0.750000000 0.500000000<br> 0.250000000 0.750000000 0.62500000!
0<br> 0.250000000 0.750000000 0.750000000<br> 0.250000000 0.750000000 0.875000000<br> 0.250000000 0.750000000 1.000000000<br> 0.250000000 0.875000000 0.000000000<br> 0.250000000 0.875000000 0.125000000<br> 0.250000000 0.875000000 0.250000000<br> 0.250000000 0.875000000 0.375000000<br> 0.250000000 0.875000000 0.500000000<br> 0.250000000 0.875000000 0.625000000<br> 0.250000000 0.875000000 0.750000000<br> 0.250000000 0.875000000 0.875000000<br> 0.250000000 0.875000000 1.000000000<br> 0.250000000 1.000000000 0.000000000<br> 0.250000000 1.000000000 0.125000000<br> 0.250000000 1.000000000 0.250000000<br> 0.250000000 1.000000000 0.375000000<br> 0.250000000 1.000000000 0.500000000<!
br> 0.250000000 1.000000000 0.625000000<br> 0.
250000000 1.000000000 0.750000000<br> 0.250000000 1.000000000 0.875000000<br> 0.250000000 1.000000000 1.000000000<br> 0.375000000 0.000000000 0.000000000<br> 0.375000000 0.000000000 0.125000000<br> 0.375000000 0.000000000 0.250000000<br> 0.375000000 0.000000000 0.375000000<br> 0.375000000 0.000000000 0.500000000<br> 0.375000000 0.000000000 0.625000000<br> 0.375000000 0.000000000 0.750000000<br> 0.375000000 0.000000000 0.875000000<br> 0.375000000 0.000000000 1.000000000<br> 0.375000000 0.125000000 0.000000000<br> 0.375000000 0.125000000 0.125000000<br> 0.375000000 0.125000000 0.250000000<br> 0.375000000 0.125000000 0.375000000<br> 0.375000000 0.125000000 0.500000000<br> 0.375!
000000 0.125000000 0.625000000<br> 0.375000000 0.125000000 0.750000000<br> 0.375000000 0.125000000 0.875000000<br> 0.375000000 0.125000000 1.000000000<br> 0.375000000 0.250000000 0.000000000<br> 0.375000000 0.250000000 0.125000000<br> 0.375000000 0.250000000 0.250000000<br> 0.375000000 0.250000000 0.375000000<br> 0.375000000 0.250000000 0.500000000<br> 0.375000000 0.250000000 0.625000000<br> 0.375000000 0.250000000 0.750000000<br> 0.375000000 0.250000000 0.875000000<br> 0.375000000 0.250000000 1.000000000<br> 0.375000000 0.375000000 0.000000000<br> 0.375000000 0.375000000 0.125000000<br> 0.375000000 0.375000000 0.250000000<br> 0.375000000 0.375000000 0.375000000<br> 0.37500!
0000 0.375000000 0.500000000<br> 0.375000000 0
.375000000 0.625000000<br> 0.375000000 0.375000000 0.750000000<br> 0.375000000 0.375000000 0.875000000<br> 0.375000000 0.375000000 1.000000000<br> 0.375000000 0.500000000 0.000000000<br> 0.375000000 0.500000000 0.125000000<br> 0.375000000 0.500000000 0.250000000<br> 0.375000000 0.500000000 0.375000000<br> 0.375000000 0.500000000 0.500000000<br> 0.375000000 0.500000000 0.625000000<br> 0.375000000 0.500000000 0.750000000<br> 0.375000000 0.500000000 0.875000000<br> 0.375000000 0.500000000 1.000000000<br> 0.375000000 0.625000000 0.000000000<br> 0.375000000 0.625000000 0.125000000<br> 0.375000000 0.625000000 0.250000000<br> 0.375000000 0.625000000 0.375000000<br> 0.375000000 0.62!
5000000 0.500000000<br> 0.375000000 0.625000000 0.625000000<br> 0.375000000 0.625000000 0.750000000<br> 0.375000000 0.625000000 0.875000000<br> 0.375000000 0.625000000 1.000000000<br> 0.375000000 0.750000000 0.000000000<br> 0.375000000 0.750000000 0.125000000<br> 0.375000000 0.750000000 0.250000000<br> 0.375000000 0.750000000 0.375000000<br> 0.375000000 0.750000000 0.500000000<br> 0.375000000 0.750000000 0.625000000<br> 0.375000000 0.750000000 0.750000000<br> 0.375000000 0.750000000 0.875000000<br> 0.375000000 0.750000000 1.000000000<br> 0.375000000 0.875000000 0.000000000<br> 0.375000000 0.875000000 0.125000000<br> 0.375000000 0.875000000 0.250000000<br> 0.375000000 0.8750!
00000 0.375000000<br> 0.375000000 0.875000000
0.500000000<br> 0.375000000 0.875000000 0.625000000<br> 0.375000000 0.875000000 0.750000000<br> 0.375000000 0.875000000 0.875000000<br> 0.375000000 0.875000000 1.000000000<br> 0.375000000 1.000000000 0.000000000<br> 0.375000000 1.000000000 0.125000000<br> 0.375000000 1.000000000 0.250000000<br> 0.375000000 1.000000000 0.375000000<br> 0.375000000 1.000000000 0.500000000<br> 0.375000000 1.000000000 0.625000000<br> 0.375000000 1.000000000 0.750000000<br> 0.375000000 1.000000000 0.875000000<br> 0.375000000 1.000000000 1.000000000<br> 0.500000000 0.000000000 0.000000000<br> 0.500000000 0.000000000 0.125000000<br> 0.500000000 0.000000000 0.250000000<br> 0.500000000 0.000000000 0.3!
75000000<br> 0.500000000 0.000000000 0.500000000<br> 0.500000000 0.125000000 0.000000000<br> 0.500000000 0.125000000 0.125000000<br> 0.500000000 0.125000000 0.250000000<br> 0.500000000 0.125000000 0.375000000<br> 0.500000000 0.125000000 0.500000000<br> 0.500000000 0.125000000 0.625000000<br> 0.500000000 0.125000000 0.750000000<br> 0.500000000 0.125000000 0.875000000<br> 0.500000000 0.125000000 1.000000000<br> 0.500000000 0.250000000 0.000000000<br> 0.500000000 0.250000000 0.125000000<br> 0.500000000 0.250000000 0.250000000<br> 0.500000000 0.250000000 0.375000000<br> 0.500000000 0.250000000 0.500000000<br> 0.500000000 0.250000000 0.625000000<br> 0.500000000 0.250000000 0.750!
000000<br> 0.500000000 0.250000000 0.875000000<br>&n
bsp; 0.500000000 0.250000000 1.000000000<br> 0.500000000 0.375000000 0.000000000<br> 0.500000000 0.375000000 0.125000000<br> 0.500000000 0.375000000 0.250000000<br> 0.500000000 0.375000000 0.375000000<br> 0.500000000 0.375000000 0.500000000<br> 0.500000000 0.375000000 0.625000000<br> 0.500000000 0.375000000 0.750000000<br> 0.500000000 0.375000000 0.875000000<br> 0.500000000 0.375000000 1.000000000<br> 0.500000000 0.500000000 0.000000000<br> 0.500000000 0.500000000 0.125000000<br> 0.500000000 0.500000000 0.250000000<br> 0.500000000 0.500000000 0.375000000<br> 0.500000000 0.500000000 0.500000000<br> end kpoints<br><br><pre>Would you please help me solving this problem? If I should give more
information tell me please.
Thanks in advance<br>Ge Zhi-qi<br></pre><br><pre>Physics Department, hebei University, China
Email: gzqdyouxiang@163.com
Tel/Fax Office: +86-5079560
Tel Lab.: +86-5079560</pre>
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