Assigning initial charges to atoms in an input file|
- Date: 2011/02/17 04:21
- Name: Derek Stewart
- Hi everyone,
I would like to examine the interface between some metals and oxides using OpenMX. With the bulk calculations oxides, there is a significant amount of charge transfer between different atom types.
For the interface calculation, I would like to start the calculation with the proper charge states for the oxide atoms to help with convergence. I tried changing the initial number of spin up and down valence electrons in the input file to reflect this. However, I am getting a complaint saying that this needs to equal the valence number for the pseudopotential.
<i>Invalid values for the initial densities of atom 34</i>
Is there any way around this? If I could generate a reasonable initial charge for the oxide in the system, I think it could help greatly with convergence for larger systems.