[Wien] Charged supercells

[Daniel Fernández Hevia]

Dear Prof. Blaha

Yes, I agree with Stefaan: crystal clear. Thank you very much. Everything 
makes much more sense now.

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?

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?

My most sincere gratitude for your help, and best wishes to all WIEN users.

Daniel

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Daniel Fernández Hevia
School of Physics
The University of Sydney
Sydney 2006, Australia
Phone: +61 2 9036 5301
email: <mailto:danielhf at physics.usyd.edu.au>danielhf at physics.usyd.edu.au
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