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Users Guide for WIEN 2k UNIX BASED SOFTWARE

Users Guide for WIEN 2k UNIX BASED SOFTWARE

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Published by: munaveed2002 on May 09, 2010
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WIEN2k
An Augmented Plane Wave Plus Local Orbitals Programfor Calculating Crystal Properties
User’s Guide, September 18, 2008
Peter BlahaKarlheinz SchwarzGeorg MadsenDieter Kvasnicka Joachim Luitz
Vienna University of TechnologyInst. of Physical and Theoretical ChemistryGetreidemarkt 9/156, A-1060 Vienna/Austria
 
Peter Blaha, Karlheinz Schwarz, Georg K. H. Madsen, Dieter Kvasnicka, Joachim Luitz:
WIEN2k
An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties
revised edition WIEN2k 08.3 (Release 18/9/2008)
Univ. Prof. Dr. Karlheinz SchwarzTechn. Universit¨at WienInstitut f¨ur Physikalische und Theoretische ChemieGetreidemarkt 9/156A-1060 Wien/AustriaISBN 3-9501031-1-2
ISBN 3-9501031-1-2
 
Contents
1 Introduction 1
I Introduction to the
WIEN2k
package 5
2 Basic concepts 7
2.1 Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72.2 The APW Methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82.2.1 The LAPW Method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82.2.2 The APW+lo Method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 92.2.3 General considerations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
3 Quick Start 13
3.1 Naming conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133.2 Starting the server . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143.3 Connecting to the
w2web
server . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153.4 Creating a new session . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153.5 Creating a new case . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 163.6 Creating the struct le . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 163.7 Initialization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 183.8 The SCF calculation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 203.9 The case.scf le . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 213.10 Saving a calculation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 213.11 Calculating properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 213.11.1 Electron density plots . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 213.11.2 Density of States (DOS) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 243.11.3 X-ray spectra . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 263.11.4 Bandstructure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 263.11.5 Bandstructure with band character plotting / full lines . . . . . . . . . . . . . 273.11.6 Volume Optimization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 283.12 Setting up a new case . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 293.12.1 Manual setup . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 293.12.2 Setting up a new case using
w2web
. . . . . . . . . . . . . . . . . . . . . . . . 293

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