Contents:

FeSe.struct - input file for WIEN2k to reproduce the DFT calculations.


ShiftsAndRenorms.dat - shifts and renormalisations used to fit the raw DFT Fermi surface to experimental quantum oscillations. The format of the file is:
<applied magnetic field (T)>
START_BANDNUMS
<list of bands to be shifted/renormalised>
END_BANDNUMS
<list of shift/renormalisation identifiers>
<list of shifts at kz*c=0 (eV)>
<list of shifts at kz*c=+-0.5 (eV)>
<list of renormalisations at kz*c=0>
<list of renormalisations at kz*c=0.5>
<list of kx-co-ordinates for the 'origin' of the angular/radial shift, kx0 (frac. co-ordinates)>
<list of ky-co-ordinates for the 'origin' of the angular/radial shift, ky0 (frac. co-ordinates)>
<list of magnitudes of the angular shift (eV)>
<list of magnitudes of the radial shift (eV)>
<list of values for the mean radius of the Gaussian for the radial shift, r0 (frac. co-ordinates)>
<list of values for the standard deviation of the Gaussian for the radial shift, sig (frac. co-ordinates)>

A shift/renormalisation identifier of 1 corresponds to a simple cos(kz*c) dependence for the shift/renorm. An identifier of 4 is the same, 
but with an additional 4-fold angular dependent shift (proportional to cos(4*phi), where phi=atan2((ky-ky0)/(kx-kx0))) 
and a Gaussian-form radial dependent shift (proportional to exp( -( sqrt((kx-kx0)^2+(ky-ky0)^2) - r0)^2 / 2*sig ), both multiplied by a factor of sin(kz*c). 5 is the same as 4, 
but without the factor of sin(kz*c).
The final 6 lists of parameters are extra parameters for bands that require them (i.e. those with type 4 shifting/renormalisation); the lists only include these bands. 

*FieldSweep.dat - Simulated quantum oscillations rotation plot data from various unshifted and shifted Fermi surface pockets, as indicated by the filename. 