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Dear Prof. Blaha<br><br>
Yes, I agree with Stefaan: crystal clear. Thank you very much. Everything
makes much more sense now.<br><br>
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? <br><br>
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?<br><br>
My most sincere gratitude for your help, and best wishes to all WIEN
users.<br><br>
Daniel <br><br>
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Daniel Fernández Hevia<br>
School of Physics<br>
The University of Sydney<br>
Sydney 2006, Australia<br>
Phone: +61 2 9036 5301<br>
email:
<a href="mailto:danielhf@physics.usyd.edu.au">danielhf@physics.usyd.edu.au</a><br>
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