Octopus 2.0.1

This stable version was released on 2006/03/23.

Release Notes

The release of octopus 2.0.1 became necessary because version 2.0 contained rather serious bugs in the following cases:

Spin-unrestricted calculations for systems with non-local pseudopotentials were giving wrong numbers. For some atoms, the error was small, but there were cases for which the errors were sizeable.

Wrong units were used in a part of the Vosko, Wilk & Nusair correlation functional.

Parallel calculations with orbital-dependent xc functionals crashed under some circumstances.

Local magnetic moments were not computed properly when running parallel in domains.

If you run calculations of this kind we strongly recommend to upgrade to octopus 2.0.1.

Documentation: pdf, ps, html.tar.gz, html
Source code (all platforms):
- octopus-2.0.1.tar.gz
- octopus-2.0.1-1.src.rpm
i386 (Pentium):
- rpm, deb, compiled using Intel ifc Version 7.1, Build 20031103Z. Also includes complex and mpi versions.
x86_64 (Opteron):
- rpm, deb, compiled with NAGWare Fortran 95 compiler Release 5.0 (395). Also includes complex and mpi versions.

To use yum (Fedora), please create a file name "/etc/yum.repos.d/octopus.repo" with the following content:

[octopus]
baseurl=http://www.tddft.org/programs/octopus/download/2.0.1/i386/stable

or, if you have an Opteron machine

[octopus]
baseurl=http://www.tddft.org/programs/octopus/download/2.0.1/x86_64/stable

If you are using Debian, please add to your sources list:

deb http://www.tddft.org/programs/octopus/download/2.0.1 i386/
deb-src http://www.tddft.org/programs/octopus/download/2.0.1 i386/

or, if you have an Opteron machine

deb http://www.tddft.org/programs/octopus/download/2.0.1 x86_64/
deb-src http://www.tddft.org/programs/octopus/download/2.0.1 x86_64/

To verify the gpg signatures of the packages you may want to download my gpg key

We would like to thank everybody from the octopus-users mailing list who tested 2.0 and was giving feedback.