miz_correction.py

Calculates the Mizoguchi et al. correction to the transition energy
for plane wave pseudopotential calculated EELS/XAS spectra from a .castep file.
Requires castep to be on your path, and the .castep, .cell, and .param files to be
in the current working directory. This calculation will perform a castep dryrun. Example usage is ./miz_correction.py -e S -i LiFeS-1Li-supercell-S1-xas -t -94950.57862045 -exe castep19
Which would have output 2479.154058 eV

SAMPLE OUTPUT

Example usage is ./miz_correction.py -e Al -i Al2O3 -t -138442.0450689 -exe castep19\

Getting Ecore for Al in Al2O3.castep
RUNNING CASTEP DRYRUN CALC...
The E_core(atom) for Al in Al2O3 is 2097.432200
Now calculating full Mizoguchi correction with supplied ground state energy of -138442.045069 eV
Mizoguchi corrected transition energy is 1575.658422
Finished.

To Do

• Can you generalize so you don't need to put in --element X
• Write out .castep files for singlepoint calc?
• Could also add in plotting functionality (not sure this is the order we want to do things in)
• Need to modify OptaDOS still to allow a new variable to to shift the results by
• write to castep mailing list about the xas psuedopotential issue