error with continuum solvent model
Posted: Thu Nov 14, 2019 5:03 am
Hi
My simulation on the adsorption of ions on clay surface with solvent model using VASP fails for Cesium and Iodine ions, while it works fine in vacuum. It does not happen for Na, Ca, Sr, and K ions though. I'm wondering if it is due to the implementation or something else?
I have attached the simulation files. Thanks.
My simulation on the adsorption of ions on clay surface with solvent model using VASP fails for Cesium and Iodine ions, while it works fine in vacuum. It does not happen for Na, Ca, Sr, and K ions though. I'm wondering if it is due to the implementation or something else?
I have attached the simulation files. Thanks.