kkrmanualMar02

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The Screened KKR Package
Manual (version 1.2)

$\includegraphics[scale=0.8]{cover.ps}$

Nikos Papanikolaou, March 2002.

Contents
Description and General Features
Basic Theory
Technical details
- General considerations and philosophy
- Input files
Step by step Cu bulk, ASA, self-consistency, dos and band structure
VORONOI: starting potential and shape functions
Choice of the 4Ryshift radius
2D-Slabs
Semiinfinite hosts - Decimation method
DOS and Q-DOS
- Density of states
- Density of states for 2D systems in the BZ, QDOS (spectral function) plots
Band structure
Impurity calculation
- Producing Green's function for impurity calculation
- Impurity program
Details of the Calculations
- Parameters for the SKKR program
- Current calculation
Examples
TEST options
Inputcard
Compiling the programs
Bibliography
About this document ...

Nikos Papanikolaou 2002-11-08