This you should be able to answer yourself, 1) What does k-points implicitly mean in calculations? 2) Is that meaning compatible with your simulation? 3) In your simulation, what would be the difference between a k-point simulation and a non k-point simulation?
2015-08-28 14:14 GMT+02:00 leoqmc . <[email protected]>: > Dear Nick, > > I am calculating transport properties for a system with 20 Angstroms of > vacuum in the transversal directions, namely a single molecule junction. In > this situation i need of more that one k-point in the transversal > directions? Following a fragment of the input: > > %block kgrid_Monkhorst_Pack > 1 0 0 0.0 > 0 1 0 0.0 > 0 0 50 0.5 > %endblock kgrid_Monkhorst_Pack > > Thanks. > > Leone > -- Kind regards Nick
