Hi,evergyone:
I want to study a molecular absorbed on the substrate with CASTEP, should I optimize the absorbed molecular and substrate? When the molecular was optimized with same K-point(4X8X1) as substrate,difference of the molecular's bond length between experiment and simulation is bigger than 2%. But when Iused the different k-mesh (gamma mesh for the molecular and 4X8X1 for substrate) ,difference of the molecular's bond length between experiment and simulation is within 2%. If so, this a calculation difference between the molecular absorbed on the substrate,does it right? Should I optimize the absorbed molecular and substrate with different k-point ?
I want to study a molecular absorbed on the substrate with CASTEP, should I optimize the absorbed molecular and substrate? When the molecular was optimized with same K-point(4X8X1) as substrate,difference of the molecular's bond length between experiment and simulation is bigger than 2%. But when Iused the different k-mesh (gamma mesh for the molecular and 4X8X1 for substrate) ,difference of the molecular's bond length between experiment and simulation is within 2%. If so, this a calculation difference between the molecular absorbed on the substrate,does it right? Should I optimize the absorbed molecular and substrate with different k-point ?
