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calculation of XANES spectra using VASP

Posted: Tue Jan 10, 2012 6:21 pm
by sphong
Dear all,
In some literature it is said that VASP can calculate XANES spectra. However, nowhere in vasp manual says about that.
Does anybody know how to calculate XANES using VASP?

Best regards.

calculation of XANES spectra using VASP

Posted: Mon Oct 08, 2012 9:31 pm
by chorawut
XANES related to the density of unoccupied state. Therefore, to simulate the XANES spectra, we need to calculate the density of state above the E-fermi. However, not all states above E-fermi are allowed to be occupied. We need to use Fermi-golden rule for further analysis.