[Wannier] problem with slab calculation

[Marc de Wergifosse]

Hi,

I'm using wannier90 and pwscf for calculation on a silicon slab.
I need a big sampling of k points to get the Hamiltonian on the Wannier
functions with a good precision.
I have done my nscf calculation on a grid of 24 24 1 k points, which I get
with the script kmesh.pl.
When I want to do the -pp operation with wannier90 on the same grid, I
obtain this error :

 *---------------------------------- K-MESH
----------------------------------*
 +----------------------------------------------------------------------------+
 |                    Distance to Nearest-Neighbour
Shells                    |
 |
------------------------------------                    |
 |          Shell             Distance (Ang^-1)
Multiplicity         |
 |          -----             -----------------
------------         |
 |             1                   0.024287
4            |
 |             2                   0.034347
4            |
 |             3                   0.048574
4            |
 |             4                   0.054307
8            |
 |             5                   0.068694
4            |
 |             6                   0.072861
4            |
 |             7                   0.076802
8            |
 |             8                   0.087568
8            |
 |             9                   0.097148
4            |
 |            10                   0.100137
8            |
 |            11                   0.103041
4            |
 |            12                   0.108614
8            |
 +----------------------------------------------------------------------------+
 | The b-vectors are chosen
automatically                                     |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 Exiting.......
 kmesh_get_automatic: Unable to satisfy B1 with any of the first 12 shells

I tried with 32 32 1, 16 16 1 the same -pp operation and I get the same
error.

Anybody can help me?

Thanks for the help,

Marc

________________________________

Marc de Wergifosse
Physique de la matière condensée
Université de Liège
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20070403/94cae3cf/attachment.html>