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2 Basic concepts
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usersguide
Previous:
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 / full lines
6 Volume Optimization
12 Setting up a new case
1 Manual setup
2 Setting up a new case using
w2web
pblaha 2011-03-22
