[Wien] ELNES(isplit)
lu wei
weilu7910 at yahoo.com.cn
Fri Jul 8 09:50:15 CEST 2005
Dear all;
Sorry for not sending all of the questions at the same time!
During ELNES simulation for powder samples use formula ”N”
and ISPLIT should be set to 8. I want to ask change the isplit to 8 needs
only once (with no need to go through a complete SCF) to rerun lapw1 and lapw2:
x lapw1 and x lapw2 -qtl. right?
Should I change all of isplit to 8 of atoms in the unit cell or only the atom with a core hole?
Thanks!
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