Dear members,
I have a problem when running Dynamics of CASTEP. I set specific charges to some atoms through the option “Modify” --->“Electronic configuration”---> “Formal Charge” within the visualizer of Materials Studio 7.0. When I run Dynamics this charges are not consider according to the report file (*.castep).
Could someone help me to set local charge to specific atoms as initial condition in order to perform Dynamics of CASTEP?
Thank you in advance,
Marisol
I have a problem when running Dynamics of CASTEP. I set specific charges to some atoms through the option “Modify” --->“Electronic configuration”---> “Formal Charge” within the visualizer of Materials Studio 7.0. When I run Dynamics this charges are not consider according to the report file (*.castep).
Could someone help me to set local charge to specific atoms as initial condition in order to perform Dynamics of CASTEP?
Thank you in advance,
Marisol
