Release of exciting Boron-9

We are happy to present exciting boron-9, a new experimental release of the exciting code to be used only for specific purposes, as explained in the following. The improvements of this version will then be incorporated into the next major release.

boron-9 is an experimental release

The purpose of this version is to introduce a few new features that are particularly relevant for high-accuracy groundstate calculations. Users are advised to use exciting boron-9 with care, since these features have required dramatic changes in the code such that a lot of other functionality is not supported in this version (or appears to be broken). The functionality that is now supposed to work properly includes:

1. spin-restricted and collinear spin-polarised DFT calculations with basic local and semilocal functionals,
2. forces and structural relaxation for the spin-restricted case.

Remark: exciting boron-9 has been tested for groundstate calculations only.

• Name: exciting boron-9 (download exciting.boron-9.tar.gz)
• Release date: 25 Feb 2015
• Main new features:
  • The groundstate module is revised, in particular:
    • Spin-polarised calculations do not involve second variation anymore (no dependence on the number of empty states in magnetic DFT!).
    • The core region can be magnetized in spin-polarised calculations.
    • The calculation of charge density is more stable.
    • New ways of using the ARPACK solver have been introduced.
    • The attribute fracinr has acquired a new default value.

Important considerations on boron-9

• In order to compile exciting boron-9, follow the same procedure as for exciting boron.
• The input reference for exciting boron-9 will not be available online, nevertheless, the documentation file can be created by typing the command make doc inside the directory exciting.
• Tutorials available online still refer to exciting boron.

All previous releases of exciting can be found here.

February 2015
Andris Gulans