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The VORONOI program

The parameters of the voronoi program are on the file: inc.geometry

NATYPD: number of atoms, set it to a value bigger than your basis atoms.
LMAXD: Maximum angular momentum of the calculation
IRMD: Total number of angular mesh points
IRNSD: Used in full potential, total number of points where potential is not spherical
IRID: Total number of shape function mesh points, it must be smaller than IRNSD
NCELLD, IPAND, NPAND: dimensions for the shape functions, programs stop if not appropriate.
NACLSD: Number of cites for the TB-cluster used for the screening, this is controlled by parameters RCLUSTZ, RCLUSTXY in the inputcard.
NCLSD: Maximum number of different TB-clusters, this depends on the lattice, if you get more cluster types than you expect, usually the lattice is not correct.

The rest of the parameters are usually not changed.



Nikos Papanikolaou 2002-11-08