! First, enter the energetic window in eV (relative to the Fermi level)
COHPstartEnergy -10.
COHPendEnergy 20.

! you can specify the number of data points used for pDOS, pCOOP and pCOHP
!COHPsteps 2000

! 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 Fe 4s 3p 3d ! Fe_pv potential
!basisfunctions P 3s 3p 3d 
!basisfunctions Cl 3s 3p 3d 
!basisfunctions Ru 5s 4p 4d ! Ru_pv potential
basisfunctions H 1s
!basisfunctions C 2s 2p
!basisfunctions O 2s 2p

! 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 3.1 type Ru type Ru
!cohpGenerator from 1.4 to 2.2 type Ru type H
!cohpGenerator from 1.5 to 2.7 type Ru type O
!cohpGenerator from 1.5 to 2.7 type Ru type C
!cohpGenerator from 0.9 to 1.6 type  O type C
!cohpGenerator from 1.1 to 1.8 type  C type C
!cohpGenerator from 0.9 to 1.3 type  C type H
!cohpGenerator from 0.8 to 1.3 type  O type H
cohpGenerator from 0.6 to 1.3 type H type H
!cohpGenerator from 1.7 to 2.7 type Fe type C
!cohpGenerator from 1.7 to 2.7 type Fe type N
!cohpGenerator from 1.7 to 2.7 type Fe type O
!cohpGenerator from 1.9 to 2.8 type Fe type P
!cohpGenerator from 2.0 to 2.7 type Fe type Cl
!cohpGenerator from 1.0 to 2.0 type  C type N
!cohpGenerator from 0.8 to 1.3 type  N type H
!cohpGenerator from 1.4 to 2.1 type  P type C
!cohpGenerator from 1.4 to 2.2 type  P type F

! 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
! Print MO coefficients
printLCAORealSpaceWavefunction
writeMatricesToFile

! Compute the DOE
DensityOfEnergy

!Compute BWDF
BWDF 0.02
BWDFCOHP
