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MANDATORY TERMS AND CONDITIONS:
Contents
Contents
List of Tables
List of Figures
Introduction
Introduction to the package
The basic concepts of the present band theory approach
The density functional theory
The Full Potential LAPW method
Quick Start
Naming conventions
Creating a new case-directory
Creating the ``master input`` file case.struct
Initialization of the calculation (init_lapw)
The SCF calculation
The ``history`` file case.scf
Saving a calculation
Calculating properties
Electron density plots
Density of States (DOS)
X-ray spectra
Bandstructure
Bandstructure with band character plotting
Volume Optimization
Setting up a new case
Manually setting up a new case
Setting up a new case using WIEN in a BOX
Detailed description of the files and programs of the package
File structure and program flow
Flow of input and output files
Description of general input/output files
The ``master input`` file case.struct
The ``history`` file case.scf
Flow of programs
Core, semi-core and valence states
Spin-polarized calculation
Fixed-spin-moment (FSM) calculations
Shell scripts for running programs
Job control (c-shell scripts)
Main execution script (x_lapw)
Job control for initialization (init_lapw)
Job control for iteration (run_lapw or runsp_lapw)
Utility scripts
Save a calculation (save_lapw)
Restoring a calculation (restore_lapw)
Remove unneccessary files (clean_lapw)
scfmonitor_lapw
Check parallel execution (testpara_lapw)
Check parallel execution of lapw1 (testpara1_lapw)
Check parallel execution of lapw2 (testpara2_lapw)
grepline_lapw
checkparam_lapw
initso_lapw
Structure optimization
Lattice parameters (Volume or c/a)
Minimization of internal parameters (min_lapw)
Running programs in parallel mode
Introduction
Requirements, Configuration
How to use the parallel version
The .machines file
How the list of k-points is split
Flow chart of the parallel scripts
Getting on-line help
Interface scripts
eplot_lapw
dosplot_lapw
specplot_lapw
rhoplot_lapw
opticplot_lapw
Programs for the initialization
NN (nearest neighbor distances)
Execution
Dimensioning parameters
LSTART (atomic LSDA program)
Execution
Dimensioning parameters
Input
SYMMETRY
Execution
Dimensioning parameters
KGEN (generates k mesh)
Execution
Dimensioning parameters
DSTART (superposition of atomic densities)
Execution
Dimensioning parameters
Programs for running an SCF cycle
LAPW0 (generates potential)
Execution
Dimensioning parameters
Input
LAPW1 (generates eigenvalues and eigenvectors)
Execution
Dimensioning parameters
Input
LAPWSO (adds spin orbit coupling)
Execution
Dimensioning parameters
Input
LAPW2 (generates valence charge density expansions)
Execution
Dimensioning parameters
Input
SUMPARA (summation of files from parallel execution)
Execution
Dimensioning parameters
LCORE (generates core states)
Execution
Dimensioning parameters
Input
MIXER (adding and mixing of charge densities)
Execution
Dimensioning parameters
Input
Programs for analysis, calculation of properties, and geometry optimization
TETRA (density of states)
Execution
Dimensioning parameters
Input
SPAGHETTI (energy bandstructure plots)
Execution
Dimensioning parameters
Input
LAPW3 (X-ray structure factors)
Execution
Dimensioning parameters
LAPW5 (electron density plots)
Execution
Dimensioning parameters
Input
XSPEC (calculation of X-ray Spectra)
Execution
Dimensioning parameters
Input
ELNES (calculation of energy loss near edge structure)
Execution
Dimensioning parameters
Input
OPTIMIZE (Volume and c/a Optimization)
Execution
Input
MINI (Geometry minimization)
Execution
Dimensioning parameters
Input
AVERX (average of operator X)
Execution
Dimensioning parameters
Input
OPTIC (calculating optical properties)
Execution
Dimensioning parameters
Input
JOINT (Joint Density of States)
Execution
Dimensioning parameters
Input
KRAM (Kramers-Kronig transformation)
Execution
Dimensioning parameters
Input
Utility Programs
reformat
hex2rhomb and rhomb_in5
eosfit
spacegroup
analyse
of
Visualization
BALSAC
XCrysDen
How to run WIEN97 for selected samples
TiC
Fcc Nickel (spin polarized)
Rutile (
TiO
2
)
Installation of the WIEN97 package and Dimensioning of programs
Installation and Dimensioning
Requirements
Installation of WIEN97
Expanding the WIEN97 distribution
Site configuration for WIEN97
User configuration
Performance and special considerations
Global dimensioning parameters
Installation and Configuration of WIEN in a BOX
Environment Variables
Trouble shooting
Ghost bands
References
Acknowledgments
Appendix
Local rotation matrices
Rutile (
TiO
2
)
Si
-phonon
Trigonal Selenium
Periodic Table
2000-04-11