Dear wannier-lists, I am currently using VASP with wannier90 to build wannier function for a nanoribbon structures. However, some errors occurs during the process. At the beginning I used K-mesh equals to 1 8 1 and the *.wout file shows the error like: Unable to satisfy B1 with any of the first 12 shells Your cell might be very long, or you may have an irregular MP grid Try increasing the parameter search_shells in the win file (default=12) I googled it and someone told me to set kmesh_tol=0.00001 but the error exist still. Then I try to decrease my k-mesh to 1 5 1 and the process has successfully carried out but with very poor converge quality like this: WF centre and spread 126 ( -4.798235,-12.074878, 8.737732 ) 242.32368440 WF centre and spread 127 ( -4.799080,-12.078331, 8.738805 ) 242.43889057 WF centre and spread 128 ( -4.798520,-12.067943, 8.739090 ) 242.40374260 WF centre and spread 129 ( -4.799015,-12.078600, 8.738088 ) 242.37103635 WF centre and spread 130 ( -4.798828,-12.068568, 8.738568 ) 242.40592147 Can someone tell me how to fix these problems and build the wannier function with good quality? Thank you very much. Best, Guotao Qiu |
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