List of files and a short summary

The main text results are found in

1. DOS
2. XRAY
   While results for the SI are found in
3. BAND
4. HSE_polaron_La0.8

XRAY

Within each material you can find the files

ocean.in

This is the ocean input file

absO.tot

O K-edge XAS summed over all O atoms and 3 orthogonal polarizations. The format
is column 1 is the relative energy in eV. Column 2 is the absorption (units are
the contribution to the complex dielectric from only the O 1s states, but
multiplied by 3 because I summed over polarizations instead of averaged). Since
the experiment isn't absolute units, and the theory isn't 100%, units should be
considered arbitrary.

absO.tot_conv

The same as above, but broaded using John's simple perl script by a 0.6 eV FWHM
Gaussian. Recommend that you make your own broadeningfrom the absO.tot. The
value of 0.6 eV was chosen by eye to kinda match expt.

rixs.txt

This is the RIXS summed over 6 polarizations (pairs subject to the contstraint
that incoming and outgoing are orthogonal). Column 1 is relative emission energy
(eV), column 2 is relative absorption energy (eV), and column 3 is intensity
(arb. units).

more

Directory of additional files

DOS

Within each materials' subdirectory you can find the output from a Quantum Espresso
calculation of the projected and total densities of state

BAND

Within each material's subdirectory you you can find the input and output files for
a Quantum Espresso calculation of the band structure, including both the SCF and
NSCF steps.

HSE_polaron_La0.8

This directory includes the DOS and XAS calculations for the relaxed polaron using
The HSE XC functional