Hi, vasp users!
Does anybody know how to perform final state core level shift (CLS) calculations?
The initial state CLS can be easily calculated and is well described in the vasp manual. However, I could not find any description on the necessary input parameters for the final state CLS calculations.
Thanks in advance.
HK
final state core level shift calculations
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abitees
final state core level shift calculations
Last edited by abitees on Thu Sep 29, 2005 2:01 am, edited 1 time in total.
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final state core level shift calculations
to get the final state, set
ICORELEVEL=2
in INCAR.
In addition, the electroni c state of the final state has to be
specified (n,l quantum numbers) by setting
CLN = (n quantum number)
CLL= l "
CLZ= number of removed electrons
ICORELEVEL=2
in INCAR.
In addition, the electroni c state of the final state has to be
specified (n,l quantum numbers) by setting
CLN = (n quantum number)
CLL= l "
CLZ= number of removed electrons
Last edited by admin on Fri Oct 07, 2005 1:51 pm, edited 1 time in total.
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abitees
final state core level shift calculations
Thanks for your information. I will try to follow your
instruction. Thanks much, again.
instruction. Thanks much, again.
Last edited by abitees on Sat Oct 08, 2005 10:47 am, edited 1 time in total.