[Wannier] About Born Charge

[lan haiping]

Dear Developers ,

 I am wondering about born charge calculation by relative displacement
 Wannier centers.
I tried to repeat this calculation for anatase TiO2 system. Since there are
6 atoms in unit cell, i just displace one of O sites about 0.1% of  cell
lattice along x direction.  I then come to a problem about kpoint setting in
'nscf' calculation of the displacing  case.
With kmesh.sh scripts, i set 4x4x4 kmesh for 'nscf' calculation. When i
tried to run pw2wannier90.x code, calculation failed due to different
kpoints between result of 'nscf' calculation and wannier90 's kmesh setting.
For my case , there are 64 kpoints i set for 'nscf' calculation.Due to
symmetry , the number of kpoints output file gave is 164 kpoints.
 I think there must be some aspects of this calculation scheme i donot catch
much, or understand wrong. Would you please give me some comments ?

Regards.

-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20061206/b3064c47/attachment.html>