BALSAC Version 2.16 Manual { (C) K. Hermann, FHI }

NOTE: This update (4/23/2005 9:38AM) replaces all previous versions.

TABLE OF CONTENTS

1. Introduction and general description 1.1. How to use the BALSAC documentation 1.2. BALSAC system features 1.2.1. Features of BALSAC/LATTICE 1.2.2. Features of BALSAC/CLUSTER 1.3. Comparison and interfacing with other systems (LATUSE, PLOT3D, SARCH, SCHAKAL) 1.4. History of features and improvements 1.5. How to cite BALSAC 1.6. Where to get BALSAC 2. Installation and setup of BALSAC 2.1. DOS based PC systems 2.1.1. System requirements 2.1.2. Installation 2.2. Unix based systems 2.2.1. System requirements 2.2.2. Installation 2.3. Program use in brief 2.4. Quick start 3. Tutorial 3.1. Setting up 3.2. Starting up 3.3. Interactive sessions 3.3.1. A BALSAC/LATTICE session from scratch 3.3.2. A BALSAC/CLUSTER session from scratch 3.3.3. Getting interactive help 3.3.4. Analyzing a structure with/without a mouse 3.3.4.1. BALSAC/LATTICE sessions 3.3.4.2. BALSAC/CLUSTER sessions 3.3.5. Producing an output file 3.3.6. Starting with an input file 3.3.7. Using the file stack 3.3.8. Mouse use in BALSAC 3.3.9. Teach mode of BALSAC 3.4. Batch mode operation of BALSAC/LATTICE 3.5. Batch mode operation of BALSAC/CLUSTER 3.6. Switching between BALSAC/LATTICE and BALSAC/CLUSTER sessions 4. Hints for efficient usage 4.1. General strategies 4.2. Printing 4.3. Plotting 4.3.1. Color and gray scale PostScript 4.4. Photographic reproduction 4.5. Frequently asked questions 5. Basic definitions 5.1. Coordinate systems and basis vectors 5.2. Displaying crystal surfaces 5.3. Internal parameters for atoms, lattices 5.4. Colors and painting used for graphics and PostScript output 5.5. Interactive input/output 5.6. File system used by BALSAC 6. Detailed operations 6.0. Setting up and installation 6.1. Starting up 6.2. Interactive options: BALSAC/LATTICE session 6.2.0. Main option menu 6.2.1. Lattice option, [L] 6.2.1.1. Selecting Bravais lattices 6.2.1.2. Updating free lattices 6.2.2. Radii and nuclear charge option, [R] 6.2.3. Miller index option, [M] 6.2.4. Section option, [S] 6.2.5. Layer restructure option, [C] 6.2.6. View option, [V] 6.2.7. Graphics option, [G] 6.2.7.1. Setting links/bonds between atoms 6.2.7.2. Defining the plot layout 6.2.8. File output option, [O] 6.2.9. Execute option, [X] 6.2.10. Scratch option, [N] 6.2.11. File input option, [I] 6.2.12. Menu option, [E] 6.2.13. Exit and transfer option, [,], [U] 6.2.14. Analysis option, [A], [Q] 6.2.14.1. Analysis in text mode, [A] 6.2.14.2. Analysis in graphics mode, [Q] 6.2.15. Basic parameter option, [P] 6.2.15.1. Setting basic colors 6.2.15.2. Using the color/shading workbench 6.2.16. File stack option, [K] 6.3. Interactive options: BALSAC/CLUSTER session 6.3.0. Main option menu 6.3.1. Changing the cluster title, [T] 6.3.2. Structure option, [S] 6.3.2.1. Manipulating atoms 6.3.2.2. Manipulating groups of atoms 6.3.2.3. Imposing symmetry 6.3.3. Radii and nuclear charge option, [R] 6.3.4. View option, [V] 6.3.5. Graphics option, [G] 6.3.5.1. Setting links/bonds between atoms 6.3.5.2. Defining the plot layout 6.3.6. File output option, [O] 6.3.7. Execute option, [X] 6.3.8. Scratch option, [N] 6.3.9. File input option, [I] 6.3.10. Exit and transfer option, [,], [L] 6.3.11. Menu option, [E] 6.3.12. Analysis option, [A], [Q] 6.3.12.1. Analysis in text mode, [A] 6.3.12.2. Analysis in graphics mode, [Q] 6.3.13. Basic parameter option, [P] 6.3.14. File stack option, [K] 6.4. File input/output 6.4.1. Use of external files, batch run mode 6.4.2. LATUSE format (in/output from LATTICE/CLUSTER session) 6.4.3. PLOT3D format (in/output from CLUSTER/LATTICE session) 6.4.4. SARCH ASCII format (output files from LATTICE session) 6.4.5. SCHAKAL format (output files from LATTICE session) 6.4.6. PostScript format (output from LATTICE/CLUSTER session) 6.4.6.1. Editing PostScript files 6.4.7. Raw binary format 6.4.8. Protein Data Bank (PDB) format 6.4.9. XYZ format 6.4.10. Format of initialization files 6.4.11. Format of on-line help files 6.4.11.1. Listing of the default help file 6.5. Utility programs 6.5.1. Testing initialization file definitions 6.5.1.1. Utility TSTCOL (DOS/VGA version) 6.5.1.2. Utility TSTCOL (Unix/X.11 version) 6.5.2. Converting binary image files with BIN2GIF 7. In case of trouble 8. Programming notes and restrictions 9. Bibliography and software 10. List of option menus 11. Acknowledgement 12. Index