[Wien] Charged supercells

[Peter Blaha]

> Just one more thing: why do you run_lapw twice? Is just because you
> (logically) want to have the results for both the neutral and the charged
> cell? or is there any another reason that I'm missing?

It is just because you definitely should also have the results of the
neutral system for comparison.

> Put another way: say I follow your steps 1-6 and, at the end, I want to run
> a new calculation in a different charge state. Could I just "save_lapw -d
> charged1_scf" and then repeat the steps 4-6? Or should I start again with
> the neutral atoms in a new directory?

Of course it is enough to save the calculations, modify in2 and inc and
do another run_lapw.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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