Hi,<br><br>I'm using wannier90 and pwscf for calculation on a silicon slab.<br>I need a big sampling of k points to get the Hamiltonian on the Wannier functions with a good precision.<br>I have done my nscf calculation on a grid of 24 24 1 k points, which I get with the script 
kmesh.pl.<br>When I want to do the -pp operation with wannier90 on the same grid, I obtain this error :<br><br> *---------------------------------- K-MESH ----------------------------------*<br> +----------------------------------------------------------------------------+
<br> |                    Distance to Nearest-Neighbour Shells                    |<br> |                    ------------------------------------                    |<br> |          Shell             Distance (Ang^-1)          Multiplicity         |
<br> |          -----             -----------------          ------------         |<br> |             1                   0.024287                      4            |<br> |             2                   0.034347                      4            |
<br> |             3                   0.048574                      4            |<br> |             4                   0.054307                      8            |<br> |             5                   0.068694                      4            |
<br> |             6                   0.072861                      4            |<br> |             7                   0.076802                      8            |<br> |             8                   0.087568                      8            |
<br> |             9                   0.097148                      4            |<br> |            10                   0.100137                      8            |<br> |            11                   0.103041                      4            |
<br> |            12                   0.108614                      8            |<br> +----------------------------------------------------------------------------+<br> | The b-vectors are chosen automatically                                     |
<br> | SVD found small singular value, Rejecting this shell and trying the next   |<br> | SVD found small singular value, Rejecting this shell and trying the next   |<br> | SVD found small singular value, Rejecting this shell and trying the next   |
<br> | SVD found small singular value, Rejecting this shell and trying the next   |<br> | SVD found small singular value, Rejecting this shell and trying the next   |<br> | SVD found small singular value, Rejecting this shell and trying the next   |
<br> | SVD found small singular value, Rejecting this shell and trying the next   |<br> | SVD found small singular value, Rejecting this shell and trying the next   |<br> Exiting.......<br> kmesh_get_automatic: Unable to satisfy B1 with any of the first 12 shells
<br><br>I tried with 32 32 1, 16 16 1 the same -pp operation and I get the same error.<br><br>Anybody can help me?<br><br>Thanks for the help,<br><br>Marc<br><br>________________________________<br><br>Marc de Wergifosse<br>
Physique de la matière condensée<br>Université de Liège<br>