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2. Basic concepts
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usersguide
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1. Introduction
Contents
1. Introduction to the
WIEN2k
package
Subsections
2. Basic concepts
1. Density Functional Theory
2. The APW Methods
1. The LAPW Method
2. The APW+lo Method
3. General considerations
3. Quick Start
1. Naming conventions
2. Starting the server
3. Connecting to the
w2web
server
4. Creating a new session
5. Creating a new case
6. Creating the struct file
7. Initialization
8. The SCF calculation
9. The case.scf file
10. Saving a calculation
11. Calculating properties
1. Electron density plots
2. Density of States (DOS)
3. X-ray spectra
4. Bandstructure
5. Bandstructure with band character plotting
6. Volume Optimization
12. Setting up a new case
1. Manual setup
2. Setting up a new case using
w2web
Dieter Kvasnicka
2001-12-05
