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--></style></head><body lang=ZH-CN link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>Dear wannier-lists,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>I am currently using VASP with wannier90 to build wannier function for a nanoribbon structures. However, some errors occurs during the process.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>At the beginning I used K-mesh equals to 1 8 1 and the *.wout file shows the error like:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>Unable to satisfy B1 with any of the first 12 shells <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>Your cell might be very long, or you may have an irregular MP grid <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>Try increasing the parameter search_shells in the win file (default=12)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>I googled it and someone told me to set kmesh_tol=0.00001 but the error exist still.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>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:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>WF centre and spread 126 ( -4.798235,-12.074878, 8.737732 ) 242.32368440<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>WF centre and spread 127 ( -4.799080,-12.078331, 8.738805 ) 242.43889057<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>WF centre and spread 128 ( -4.798520,-12.067943, 8.739090 ) 242.40374260<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>WF centre and spread 129 ( -4.799015,-12.078600, 8.738088 ) 242.37103635<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>WF centre and spread 130 ( -4.798828,-12.068568, 8.738568 ) 242.40592147<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>Can someone tell me how to fix these problems and build the wannier function with good quality?<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>Thank you very much.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>Best,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt;font-family:"Times New Roman",serif'>Guotao Qiu<o:p></o:p></span></p></div></body></html>