Dear Jonathan,<br><br>Thank you for your reply. According to your reply, I decrease the <i>kmesh_tol</i> to  <i>0.0000001</i>. I get the *amn and *mmn files successfully, but it get following error information when I run <i>wannier90</i> command again.<br>
<br>I use W90 to get the wannier centres for calculating the polarizations. When I use <i>kmesh_tol</i>=<i>0.00001</i>, the polarization from wannier centres is different with that from bloch wave. For other structures where I do not set <i>kmesh_tol</i><i>,</i> the<i> </i>polarizations from the two methods are quit similar. So I conclude that the inconsistency may come from the <i>kmesh_tol</i>=<i>0.00001.<br>
<br></i>Your reply will be highly grateful.<br><br>Best Wishes,<br>Yun Yang <br><br><br>-------------------------------------------------------------------------------output ----------------------------------------------------------------------------<br>
<br> +----------------------------------------------------------------------------+<br> |                    Distance to Nearest-Neighbour Shells                    |<br> |                    ------------------------------------                    |<br>
 |          Shell             Distance (Ang^-1)          Multiplicity         |<br> |          -----             -----------------          ------------         |<br> |             1                   0.269302                      2            |<br>
 |             2                   0.378480                      2            |<br> |             3                   0.378481                      2            |<br> |             4                   0.464056                      2            |<br>
 |             5                   0.464511                      2            |<br> |             6                   0.464511                      2            |<br> |             7                   0.464967                      2            |<br>
 |             8                   0.535252                      4            |<br> |             9                   0.538604                      2            |<br> |            10                   0.598828                      2            |<br>
 |            11                   0.598828                      2            |<br> |            12                   0.599534                      2            |<br> +----------------------------------------------------------------------------+<br>
 | The b-vectors are chosen automatically                                     |<br> | Shell:  1 w_b    6.8943049      (Ang^2)                                    |<br> | Shell:  1 w_b    6.8943049      (Ang^2)                                    |<br>
 | Shell:  2 w_b    3.4904771      (Ang^2)                                    |<br> | Shell:  1 w_b    6.8942752      (Ang^2)                                    |<br> | Shell:  2 w_b    3.4904771      (Ang^2)                                    |<br>
 | Shell:  3 w_b    3.4904621      (Ang^2)                                    |<br> | Shell:  1 w_b    6.8841570      (Ang^2)                                    |<br> | Shell:  2 w_b    3.4904771      (Ang^2)                                    |<br>
 | Shell:  3 w_b    3.4802995      (Ang^2)                                    |<br> | Shell:  4 w_b    0.0101775      (Ang^2)                                    |<br> | Shell:  1 w_b    6.8841550      (Ang^2)                                    |<br>
 | Shell:  2 w_b    3.4904750      (Ang^2)                                    |<br> | Shell:  3 w_b    3.4802995      (Ang^2)                                    |<br> | Shell:  4 w_b    0.0101775      (Ang^2)                                    |<br>
 | Shell:  5 w_b    0.0000021      (Ang^2)                                    |<br> | The following shells are used:   1,  2,  3,  4,  5                         |<br> +----------------------------------------------------------------------------+<br>
 |                        Shell   # Nearest-Neighbours                        |<br> |                        -----   --------------------                        |<br> |                          1               2                                 |<br>
 |                          2               2                                 |<br> |                          3               2                                 |<br> |                          4               2                                 |<br>
 |                          5               2                                 |<br> +----------------------------------------------------------------------------+<br>   0.143247  0.143248<br> Exiting.......<br> Non-symmetric k-point neighbours!<br>
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