[SIESTA-L] Problem with Trunk-421 DRSLL functional

[Brad Wells]

Hi everyone,

I am trying to do a variable cell optimisation on the large pore form of 
MIL-53.  After two geometry cycles the calculation crashes with the error:

mesh3D initDistr ERROR: parameter maxDistr too small

I have tried increasing the maxDistr parameter in the source to 1000 (in 
$SIESTA_ROOT/Src/SiestaXC/mesh3d.F90), yet the problem still persists.

Does anyone have some wisdom as to how to get variable cell 
optimisations to work with the new DRSLL functional?

Thanks,
Brad.