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
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sphong
calculation of XANES spectra using VASP
Last edited by sphong on Tue Jan 10, 2012 6:21 pm, edited 1 time in total.
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chorawut
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calculation of XANES spectra using VASP
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.
Last edited by chorawut on Mon Oct 08, 2012 9:31 pm, edited 1 time in total.