PARATEC is a package that performs ab-initio quantum-mechanical total energy calculations using pseudopotentials and a plane wave basis set. PARATEC is designed primarily for a massively parallel computing platform and can run on serial machines.
Calculations of XANES

XANES

X-ray Absorption Near Edge Structure , also known as Near edge X-ray absorption fine structure is a type of absorption spectroscopy. NEXAFS also at times used the abbreviation EXAFS....

within such full-potential approach has been implemented within PARATEC.

The total energy minimization of the electrons can be done by two methods: (i) the more traditional self-consistent field (SCF) method and (ii) direct minimization (currently only implemented for systems with a gap) of the total energy.