Table of Contents
BAND User's GuideTable of Contents
Preface
Release 2007.01
1 General
1.1 Introduction
Characterization of BAND
Functionality
Analysis
Technical
Changed defaults in the 2007 release
2 Input
2.1 Introduction
Format of the Input file
Examples
Setting up an Input File
2.2 Main options
Units
Energy Functional
Precision
Basis and fit set
Self-consistency
Restarts
Geometry optimization
Printed Output
Fragments
Time-dependent DFT
Limitations
Time-dependent DFT for metals
Frequency dependent kernel
EELS
More Analysis
3 Recommendations, Problems, Questions
3.1 Recommendations
Performance for large unit cells
tails
reciprocal space
Madelung summations: especially in bulk systems
reduced basis set
Frozen core for 5d elements
Memory usage
3.2 Trouble Shooting
Basis set dependency
Using confinement
Removing basis functions
Frozen core too large
SCF does not converge
Unstable fit
3.3 Various issues
Labels for the basis functions
Reference and Startup Atoms
Numerical Atoms, Basis functions, and Fit functions
4 Appendices
4.1 List of Keys
First List
Second List
4.2 Auxiliary Input Features
References
Keywords
