PROGRAM SUMMARY
Title of program:
genproj
Catalogue identifier:
ADNQ
Ref. in CPC:
135(2001)329
Distribution format: tar gzip file
Operating system: Unix
High speed store required:
20MK words
Number of lines in distributed program, including test data, etc:
69966
Keywords:
Solid state physics, Band structure, Electronic structure
calculations, Density functional calculation, Local density
approximation, Projector augmented wave method, PAW,
Calculational methods.
Programming language used: Fortran
Computer:
DEC Alpha ,
IBM SP2 .
Nature of physical problem:
The projector augmented wave (PAW) method, developed by Blochl, is a
very powerful tool for performing electronic structure calculations
within density functional theory, combining some of the best features of
pseudopotential and all-electron approaches. Developing a procedure for
constructing the projector and basis functions for a PAW calculation is
similar to the challenge of constructing of pseudopotentials for a
pseudopotential calculation. The construction scheme used in the
present scheme is very similar to the one originally suggested by Blochl
and has now been demonstrated to work well for a number of complex
materials.
Method of solution:
The method starts with a self-consistent all-electron atomic structure
calculation within the framework of density functional theory. The
projector and basis functions are derived from the eigenstates of the
all-electron atomic Hamiltonian. They are determined by iteratively
solving radial differential equations.
Restrictions:
All atoms in the periodic table can be treated with this approach,
although those with high atomic numbers will have systematic errors due
to the neglect of relativistic effects in this version of the code. The
local density approximation (LDA) is coded for the exchange-correlation
functional in this version of the code; other functionals, such as the
generalized gradient approximation could easily be added.
Also, in this version of the code, it is assumed that electron density
due to frozen core electrons is contained within the augmentation
sphere. This assumption obviates the need for pseudo core wave
functions or core tail density functions. The accuracy of this
assumption can be controlled by including upper core states within the
PAW basis set.
Typical running time:
10 minutes or less.
Unusual features:
Some scripts are included to make it easy to generate plots of the
output results using the Unix package gnuplot.