[Wannier] convergence problem in construction of WF

Lin Xie experiencemaik at gmail.com
Sun Jun 2 12:51:08 CEST 2013

Dear all
   I'm using Fleur+Wannier90 and want to get the WF basis for the valence
band of MoS2. The SCF is converged with a 7x7x2 M-P mesh and I have no
problem in getting the maximally localized Wannier functions with a 5x5x2
mesh. Moreover, the Hamiltonian matrix is real for the 5x5x2 mesh,
indicating that the WFs are optimized. However, when I try to get the MLWFs
with a denser mesh, e.g. a 7x7x2 mesh, the spread is about 10% larger than
that with the 5x5x2 mesh. Also, there is imaginary part in the Hamiltonian
matrix with the 7x7x2 mesh. Can anyone tell how to overcome this problem?
Thanks very much.

Best regards

Lin Xie
Beijing National Center for Electron Microscopy
Department of Material Science and Engineering
Tsinghua University
Beijing, PR of China
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