README

auto_dos
========

Automatically parse a WIEN2k QTL file to calculate Density of States and XSPEC output.

 auto_dos_new.py Script 0.3

 Originally coded by John McLeod
 2011 03 01

 This script is designed to generate and sum the DOS from all atoms of a given
 type in a structure

 x lawp -qtl MUST have already been run for this script to work

 the directory must be a "proper" w2web directory, i.e. the name of the folder should
 be the same as the <case> for the calculation

 this script requires a command line argument specifying the directory for the calculation

 optionally, this script may be called with the additional arguments:
       -All    specifies a distinct DOS file to be created for each atom,
               rather than summing by atomic species
       -NaN    specifies that NaN entries should be recalculated as linear
               values between the available endpoints
       -Sym    specifies that all the symmetries should be created, rather than just s, p, and d
       -Tot    specifies that the total DOS should also be calculated
       -X#     specifies that the unbroadened XES should be calculated
               if # is K, then only K-edges will be calculated
               if # is L, then only L2,3-edges will be calculated
               if # is M, then only M4,5-edges will be calculated
               if # is not specified, then all available edges will be calculated
       -brd    specifieds that the XES should also be broadened.
               this uses a fixed spectrometer resolution of 1e3
               and lorentz broadening with a scaling factor of 3 eV
               and a core-hole lifetime parameter using Auger yield for isolated atoms
               (see Schwarz, et. al., J. Phys. F: Metal Phys., 9(12), 2509 (1979).)