<div dir="ltr">Thank you for replying Sir. <div>I increased the value of the search_shells.</div><div>When I get kmesh_tol=1.d-4 and search_shells=500: <br></div><div><br></div><div> *---------------------------------- K-MESH ----------------------------------*<br> +----------------------------------------------------------------------------+<br> |                    Distance to Nearest-Neighbour Shells                    |<br> |                    ------------------------------------                    |<br> |          Shell             Distance (Ang^-1)          Multiplicity         |<br> |          -----             -----------------          ------------         |<br> |             1                   0.009747                      1            |<br> |             2                   0.019494                      1            |<br> |             3                   0.021103                      1            |<br></div><div>....</div><div> |           500                   0.742047                      2            |<br> +----------------------------------------------------------------------------+<br> | The b-vectors are chosen automatically                                     |<br> Exiting.......<br> kmesh_get_bvector: Not enough bvectors found<br></div><div><br></div><div>When I get kmesh_tol=1.d-9 and search_shells=5000:</div><div> *---------------------------------- K-MESH ----------------------------------*<br> +----------------------------------------------------------------------------+<br> |                    Distance to Nearest-Neighbour Shells                    |<br> |                    ------------------------------------                    |<br> |          Shell             Distance (Ang^-1)          Multiplicity         |<br> |          -----             -----------------          ------------         |<br> |             1                   0.009747                      1            |<br> |             2                   0.019494                      1            |<br></div><div> |           ***                   2.228082                      2            |</div><div>....<br> +----------------------------------------------------------------------------+<br> | The b-vectors are chosen automatically                                     |<br></div><div> | SVD found small singular value, Rejecting this shell and trying the next   |<br> | The following shells are used:   1,  3, 33,***                             |<br> +----------------------------------------------------------------------------+<br> |                        Shell   # Nearest-Neighbours                        |<br> |                        -----   --------------------                        |<br> |                          1               1                                 |<br> |                          3               1                                 |<br> |                         33               4                                 |<br> |                        ***               1                                 |<br> +----------------------------------------------------------------------------+<br>   0.000445  0.030384<br> Exiting.......<br> Non-symmetric k-point neighbours!<br></div><div><br></div><div>How to solve this problem.</div><div><br></div><div>Best regards<br><br>--<br>Zafer Kandemir<br>Postdoctoral Researcher - Theoretical Physicist<br>Mechanical Engineering Department<br>Eskisehir Technical University<br>26555 Tepebasi-ESKISEHIR/TURKEY<br>----------------------------------------</div></div>