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