charged systems

1) In 4.0 NetCharge is a viable solution, and maybe in combination with SimulateDoping. But you have to figure out what kind of system you want to simulate.

2) No, spin-polarized (collinear or non-collinear) is not guarenteed to converge to the minimum energy configuration since there may be local minima. It is the users responsibility to search the spin-space for the "true" minimum configuration.

Dear Prof. Nick,

Thank you very much for your replay.

For the pseudopotentiels in the website of siesta (no relativistic), We can do a spinpolarised calculation with a non relativistic pseudopotentiel?

I wait your answer. Thank you again.

Dear Prof. Nick,

I have another questions and I hope that you answer me :

1/ If I do a calculation of a charged molecule with non- cubic box. In the ouput file, I see the warning that the Madelung correction is not calculated.

So, my calcuation without this Madelung correction is correct and I ignore this warning ?? and the final energy is taken an accound this charge or not ??

2/ if I do the calculation of a system (adsorption of a charged molecule on surface). I also ignore this warning ??
how I can do?
Please clarify for me this point.

Thank you very much again.

It isn't important for your calculations.

Please do a litterature search for the Madelung correction if in doubt of what it does.