get_all_eigenvalues(self, spin=0)

return all the eigenvalues at all the kpoints for a spin.

get_cd = get_charge_density(self, spin=0)
get_charge_density(self, spin=0)

return x,y,z,charge density data

x,y,z are grids sampling the unit cell

cd is the charge density data

ChargeDensity(number_of_spin,
              hardgrid_dim3,
              hardgrid_dim2,
              hardgrid_dim1)
ChargeDensity:Description = "realspace charge density" ;
ChargeDensity:unit = "-e/A^3" ;

get_ef = get_fermi_level(self)
get_fermi_level(self)
return Fermi level

get_effective_potential(self, spin=1)
returns the realspace local effective potential for the spin.
the units of the potential are eV

:Parameters:

spin : integer
specify which spin you want, 0 or 1

get_eigenvalues(self, kpt=0, spin=0)
return the eigenvalues for a kpt and spin

:Parameters:

kpt : integer
index of the IBZ kpoint

spin : integer
which spin the eigenvalues are for


get_electronic_temperature = get_ft(self)

get_esp = get_electrostatic_potential(self, spin=0)

get_electrostatic_potential(self, spin=0)
get electrostatic potential

Netcdf documentation::

double ElectrostaticPotential(number_of_spin,
hardgrid_dim3,
hardgrid_dim2,
hardgrid_dim1) ;
ElectrostaticPotential:
Description = "realspace local effective potential" ;
unit = "eV" ;

get_xc_energies(self, *functional)

Get energies for different functionals self-consistent and non-self-consistent.

This function returns the self-consistent energy and/or energies associated with various functionals. The functionals are currently PZ,VWN,PW91,PBE,revPBE, RPBE. The different energies may be useful for calculating improved adsorption energies as in B. Hammer, L.B. Hansen and J.K. Norskov, Phys. Rev. B 59,7413.

get_xcenergies() #returns all the energies
get_xcenergies('PBE') # returns the PBE total energy
get_xcenergies('PW91','PBE','revPBE') # returns a list of energies in the order asked for