[Wannier] Query on kmesh
avallabh at purdue.edu
Tue May 1 23:39:41 CEST 2012
Dear Users and developers,
I am new to using W90 modules. I am trying to do some calculations on graphene using EPW (which uses wannier as a library).
I did some calculations on a coarse mesh (6x6x1) successfully, when i repeated the same on a denser mesh (24x24x1), it was terminating with the following message
kmesh_get_bvector: Not enough bvectors found".
I read a previous post which suggests to change the 'kmesh_tol' parameter. However, i am not quite sure it works from that post. Please let me know if there are any other suggestions.
Also, i thought of working on the wannier functions independently without using EPW. I tried to run example05 on diamond based on the tutorial. The first three steps are fine, but in the final step, the wannier prog terminated with the following message:
wann_main: ZHEEV in internal_new_u_and_m failed, info= 3
trying Schur decomposition instead
wann_main: SCHUR failed, info= 4
wann_main: problem computing schur form 1
I havenot changed any input parameters ( I am using QE V4.0.3). Please let me know how to fix this issue.
More information about the Wannier