[Wannier] wout error by different version and KPOINTS

Menghao Wu wmh1987 at mit.edu
Mon Nov 17 17:55:10 CET 2014


Dear Wannier developers & experts,
I am working on a number of 2D systems using VASP+Wannier90.x+postw90.x, I tested both 1.2 and 2.0 version and may I ask some questions:

1. Seems only 2.0 version has postw90.x dealing with berry curvature, but as I first run recompiled vasp, it finishes without generating *eig,*mmn files, and if I then run wannier90.x, .werr will show that cannot read from *eig, *mmn files ---in fact no such files are generated.
   But for wannier90-1.2version, the first step by vasp will generate *eig, *mmn files and everything goes smoothly.
   So the problem is, will it be ok I first run vasp+ wannier90.x in --1.2 version, and the use postw90.x in --2.0 version?
  Or is there anyway to solve the problems in the first step that vaspwannier90--2.0.0 cannot generate *eig,*mmn files?


2. Another problem is that I can only set KPOINTS as:
Automatic mesh
0
Monkhorst
3 3 1
0.0 0.0 0.0

If I set a denser value like 4 4 1,   *wout will show error below:

 The b-vectors are chosen automatically                                     |
 Exiting.......
 kmesh_get_bvector: Not enough bvectors found

Is there anyway to solve this problem so I can set a denser grid? I tried increasing search_shells=51, increasing kmesh_tol=0.0035, but
still cannot work.


Thank you very much and your help is highly appreciated!
Best regards
Wu
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