[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?
-----------------------------------------------------------------------------
| 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 |
| |
-----------------------------------------------------------------------------
--
Best Regards
Abdul Jalil
PhD Student
Department of Material Science & Engineering
University of Science and Technology
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20180424/ae6d4bd8/attachment.html>
More information about the Wannier
mailing list