I want to calculate the transport properties of long molecules. when I set the kpoints for 1 1 100, the program will stop at
transiesta: created H and S sparsity pattern:
<sparsity:(M of: G ((UC of: T T T sparsity for geom step 0)))
nrows_g=2364 nrows=2364 sparsity=.1379 nnzs=770702, refcount: 1>
When the kpoints is set to 1 1 1 or I shorten the molecular length , the program will work normally.
How to solve this problem?
Thanks,
zhy
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
