! First, enter the energetic window in eV (relative to the Fermi level)
COHPstartEnergy -60.
COHPendEnergy 10.

! you can specify the number of data points used for pDOS, pCOOP and pCOHP
COHPsteps 2800

! if you want to specify which (valence) orbitals are used manually
!includeorbitals s p d

! if you want to specify the basisfunctions per element you can do it like this:
! basisfunctions Ga 4s 4p
! basisfunctions Sr 5s 4s 4p ! Sr_sv potential
basisfunctions Ru 5s 4p 4d ! Ru_pv potential
basisfunctions C 2s 2p
basisfunctions O 2s 2p
basisfunctions H 1s

! the atoms are numbered as their positions are listed in the POSCAR file
! if in doubt, check it with wxDragon (press CTRL+6)
!cohpbetween atom 1 atom 55

! if you are interested in single orbital COHPs, this way, you get all the
! interactions like s-s, s-p_x, ..., p_z-p_z.
cohpGenerator from 2.3 to 3.6 type Ru type Ru
cohpGenerator from 1.5 to 2.1 type Ru type H
cohpGenerator from 1.7 to 2.7 type Ru type C
cohpGenerator from 1.7 to 2.7 type Ru type N
cohpGenerator from 1.7 to 2.7 type Ru type O
cohpGenerator from 0.9 to 1.4 type  O type C
cohpGenerator from 1.0 to 2.0 type  C type C
cohpGenerator from 1.0 to 2.0 type  C type N
cohpGenerator from 0.8 to 1.3 type  C type H
cohpGenerator from 0.8 to 1.3 type  N type H
cohpGenerator from 0.8 to 1.3 type  O type H
cohpGenerator from 0.6 to 1.2 type H type H

! Lobster chooses the basis set automatically for you.
! If you need to specify the basis set to employ manually, you can do
! so by uncommenting one of the following lines.
!basisSet bunge ! works up to Xe (Z<55)
! basisSet koga  ! works up to Lr (Z<104)
basisSet pbeVaspFit2015

! Take a look at the basis functions
writeBasisFunctions
printLCAORealSpaceWavefunction
writeMatricesToFile

! Compute the DOE
DensityOfEnergy

!Compute BWDF
BWDF 0.02
BWDFCOHP
