List of Figures

• 2.1. Partitioning of the unit cell into atomic spheres (I) and an interstitial region (II)
• . TiC in the sodium chloride structure. This plot was generated using BALSAC (see 9.23.1). Interface programs between WIEN2k and BALSAC are available.
• . Startup screen of w2web
• . Main window of w2web
• . StructGen of w2web
• 3.5. List of input files
• 3.6. Task ``Electron Density Plots''
• 3.7. Electron density of TiC in (100) plane using Xcrysden
• 3.8. Electron density of TiC in (100) plane
• 3.9. Density of states of TiC
• 3.10. Density of states of TiC
• 3.11. Ti $L_{III}$ spectrum of TiC
• 3.12. Bandstructure of TiC
• 3.13. Bandstructure of TiC, showing t2g-character bands of Ti in character plotting mode
• 3.14. Energy vs. volume curve for TiC
• 4.1. Data flow during a SCF cycle (programX.def, case.struct, case.inX, case.outputX and optional files are omitted)
• . Program flow in WIEN2k
• 5.1. Flow chart of lapw1para
• 5.2. Flow chart of lapw2para
• 7.1. Schematic dependence of DOS and $u_l(r,E_l)$ on the energy
• 9.1. 3D electron density in TiC generated with XCrysDen

 

Licence conditions of WIEN2k
P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka and J. Luitz

Prof. Dr. Karlheinz Schwarz
Vienna University of Technology
Inst. of Physical and Theoretical Chemistry
A-1060 Vienna, Getreidemarkt 9/156
AUSTRIA
Fax: +43-1-58801-15698

DEFINITIONS:

In the following, the term ``the authors'', refers to P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka and J. Luitz at the above address. ``Program'' shall mean that copyrighted APW+LO code (in source and object form) comprising the computer programs known as WIEN2k or the graphical user interface w2web.

MANDATORY TERMS AND CONDITIONS:

I will adhere to the following conditions upon receipt of the program:

1. All title, ownership and rights to the program or to copies of it remain with the authors, irrespective of the ownership of the media on which the program resides.

2. I will not supply a copy of the code to anyone for any reason whatsoever. This in no way limits my making copies of the code for backup purposes, or for running on more than one computer system at my institution (it is a site license for the registered group). I will refer any request for copies of the program to the authors.

3. I will not incorporate any part of WIEN2k or w2web into any other program system, without prior written permission of the authors.

4. I will keep intact all copyright notices.

5. I understand that the authors supply WIEN2k and w2web and its documentation on an ``as is'' basis without any warranty, and thus with no additional responsibility or liability. I agree to report any difficulties encountered in the use of WIEN2k or w2web to the authors.

6. In any publication in the scientific literature I will reference the program as follows:

   P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka and J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2001. ISBN 3-9501031-1-2

   Please enter your publications with WIEN2k on our web-page for ``papers'', so that we can easily include them in the list of WIEN-publications. In addition we like to receive a copy (ps-, pdf-file or reprint), especially for less common journals. Please send it to the second author, K. Schwarz.

7. It is understood that modifications of the WIEN2k or the w2web code can lead to problems where the authors may not be able to help. Please report useful modifications or major extensions to the authors.

8. I understand that support for running the program can not be provided in general, except on the basis of a joint project between the authors and the research partner.