schema for species db
Species file format reference
sp
defines the radial part of an atomic wavefunction. This functions used to construct a lapw orbital. The actual basisfunctions for the calculation inside the MT are linear combinations of these and Ylm.
energy level of the radial wave function (initial condition for numerical radial Schrodinger equation)
if true E0 is optimized to match boundary condtions
Aspecies is a Atom type definition containing all information to construcht a lapw basis
size and resolution of muffin tin
defines apw basis
local orbital (APW+lo or LAPW+lo)
Chemical Symbol serves a ID (must be uniqe) in case the speciesdef is inside a speciesdb
atomic number
mass in ?
optional element name
can contain species definitions