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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.


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Re: Assigning initial charges to atoms in an input file ( No.1 )
Date: 2011/03/03 11:07
Name: T.Ozaki


There is no way to do that in the current version.
Also, I do not think that such a guess may not largely accelerate
the SCF convergence.

However, I am sure that such a treatment should be used if you want
to treat charge order states and charge separation states as a meta-stable



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