initial commit: Bi2Se3 POSCAR generation
write vacuum thickness
improve error messages
original eigenval2foo file
update eigenval2foo with more comments
invoke python in bi2se3 poscar script with #!/usr/bin/python
licenses
library module to parse PROCAR files
PROCAR options to reduce memory usage and methods to use 1-based indexes
add module to identify surface states
Add band plotting. Has bug where lower bands are all seen as surface.
fix incorrect plotting of surface-state markers
add rhombohedral cell generation: 1 3xQL and 0 vacuum only
fix ordering of rhomb layers; gives correct nn table
add option to give filename to plotBands.py
import ti3d_eigen.py from ti3D_eigen repo
allow A2 and B2 to be indep. of A0/B0 in ti3d_eigen
skeleton of 4-band model fitting
rest of fit4bands. problem: leastsq sends all k's/E's at once
running draft of fit4bands; fails to get right answer