[Wannier] NBANDS Problem

Abdul Jalil abdul at mail.ustc.edu.cn
Tue Apr 24 07:32:26 CEST 2018


Dear Users:
While performing the calculation of wannier-vasp we usually got this message the number of NBANDS changes,in this case we have to perform calculations again on suggested NBANDS values?

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|      The number of bands has been changed from the values supplied          |
|      in the INCAR file. This is a result of running the parallel version.   |
|      The orbitals not found in the WAVECAR file will be initialized with    |
|      random numbers, which is usually adequate. For correlated              |
|      calculations, however, you should redo the groundstate calculation.    |
|      I found NBANDS    =       64  now  NBANDS  =     112                   |
|                                                                             |
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--
Best Regards
Abdul Jalil
PhD Student
Department of Material Science & Engineering
University of Science and Technology 
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