<div dir="ltr"><div><div>Dear All,<br><br></div>I am having the title error from wannier90. And I tried to set kmesh_tol=0.00001 or devel_flag=kmesh_degen, the problem still stays. I hope I can get some help here. Thank you.<br><br><br></div>The *.win file<br>=====================================<br> num_bands =   100  <br> num_wann = 2<br> num_iter = 1000<br>!use_bloch_phases = T<br>begin projections<br>random<br>end projections<br><br>dis_win_min = 11.03<br>dis_win_max = 11.60<br>!kmesh_tol=0.00001<br>!devel_flag=kmesh_degen<br><br>begin unit_cell_cart<br>bohr<br>12.380246740 0.016137977 0.000382622<br>0.173942418 12.379175226 -0.015272309<br>0.19095813 0.205171151 12.377133870<br>end unit_cell_cart<br><br>begin atoms_cart<br>ang<br>Mo       1.560975177   3.724338859   2.706438043<br>Mo       5.164667537   2.924894404   3.817205822<br>Mo       2.788914686   1.531927961   3.675259332<br>Mo       3.936788451   5.117367791   2.848255532<br>Mo       3.738507756   2.740562675   1.463964151<br>Mo       2.987070223   3.908797843   5.059615793<br>S        0.922896218   2.590924129   4.841822210<br>S        5.802762740   4.058320388   1.681776502<br>S        1.635327980   1.617044380   1.586557676<br>S        5.090299348   5.032239406   4.937008328<br>S        2.590547738   4.862429721   0.806713693<br>S        4.135041037   1.786885394   5.716882764<br>S        4.896142932   0.860937323   2.508408075<br>S        1.829513641   5.788376034   4.015124506<br>Pb      -0.009422624  -0.009304601  -0.009122240<br>end atoms_cart<br><br>mp_grid =     4   4   4<br><br>begin kpoints<br>  0.00000000  0.00000000  0.00000000   <br>  0.00000000  0.00000000  0.25000000   <br>  0.00000000  0.00000000  0.50000000   <br>  0.00000000  0.00000000  0.75000000   <br>  0.00000000  0.25000000  0.00000000   <br>  0.00000000  0.25000000  0.25000000   <br>  0.00000000  0.25000000  0.50000000   <br>  0.00000000  0.25000000  0.75000000   <br>  0.00000000  0.50000000  0.00000000   <br>  0.00000000  0.50000000  0.25000000   <br>  0.00000000  0.50000000  0.50000000   <br>  0.00000000  0.50000000  0.75000000   <br>  0.00000000  0.75000000  0.00000000   <br>  0.00000000  0.75000000  0.25000000   <br>  0.00000000  0.75000000  0.50000000   <br>  0.00000000  0.75000000  0.75000000   <br>  0.25000000  0.00000000  0.00000000   <br>  0.25000000  0.00000000  0.25000000   <br>  0.25000000  0.00000000  0.50000000   <br>  0.25000000  0.00000000  0.75000000   <br>  0.25000000  0.25000000  0.00000000   <br>  0.25000000  0.25000000  0.25000000   <br>  0.25000000  0.25000000  0.50000000   <br>  0.25000000  0.25000000  0.75000000   <br>  0.25000000  0.50000000  0.00000000   <br>  0.25000000  0.50000000  0.25000000   <br>  0.25000000  0.50000000  0.50000000   <br>  0.25000000  0.50000000  0.75000000   <br>  0.25000000  0.75000000  0.00000000   <br>  0.25000000  0.75000000  0.25000000   <br>  0.25000000  0.75000000  0.50000000   <br>  0.25000000  0.75000000  0.75000000   <br>  0.50000000  0.00000000  0.00000000   <br>  0.50000000  0.00000000  0.25000000   <br>  0.50000000  0.00000000  0.50000000   <br>  0.50000000  0.00000000  0.75000000   <br>  0.50000000  0.25000000  0.00000000   <br>  0.50000000  0.25000000  0.25000000   <br>  0.50000000  0.25000000  0.50000000   <br>  0.50000000  0.25000000  0.75000000   <br>  0.50000000  0.50000000  0.00000000   <br>  0.50000000  0.50000000  0.25000000   <br>  0.50000000  0.50000000  0.50000000   <br>  0.50000000  0.50000000  0.75000000   <br>  0.50000000  0.75000000  0.00000000   <br>  0.50000000  0.75000000  0.25000000   <br>  0.50000000  0.75000000  0.50000000   <br>  0.50000000  0.75000000  0.75000000   <br>  0.75000000  0.00000000  0.00000000   <br>  0.75000000  0.00000000  0.25000000   <br>  0.75000000  0.00000000  0.50000000   <br>  0.75000000  0.00000000  0.75000000   <br>  0.75000000  0.25000000  0.00000000   <br>  0.75000000  0.25000000  0.25000000   <br>  0.75000000  0.25000000  0.50000000   <br>  0.75000000  0.25000000  0.75000000   <br>  0.75000000  0.50000000  0.00000000   <br>  0.75000000  0.50000000  0.25000000   <br>  0.75000000  0.50000000  0.50000000   <br>  0.75000000  0.50000000  0.75000000   <br>  0.75000000  0.75000000  0.00000000   <br>  0.75000000  0.75000000  0.25000000   <br>  0.75000000  0.75000000  0.50000000   <br>  0.75000000  0.75000000  0.75000000   <br>end kpoints<br><br></div>