Elk version 8.4.6 has just been released. https://sourceforge | Computational and Quantum Chemistry

Elk version 8.4.6 has just been released.

https://sourceforge.net/projects/elk/

This version has several important improvements and bug fixes, including a problem related to restarting TDDFT calculations (tasks 461 and 463). This was discovered by Antonio Sanna.
The second-order optics code has also been completely re-written and now follows the derivation and convention of Sipe and Ghahramani in Phys. Rev. B 48, 11705 (1993). Thanks go to Xavier Gonze for pointing out an error in our non-linear optics paper Phys. Rev. B 67, 165332 (2003). This has now been fixed in the code.
We also added 'batch' calculations as a new feature: this allows a single run of Elk to perform multiple calculations while varying a particular parameter. For example, you can produce an energy-vs-volume plot, or check the convergence of the magnetic moment with respect to the number of k-points, all in one run. See the examples in elk/examples/batch-calculations for details. Note that additional input and output variables will be added upon request.
Ultra-long range calculations have been significantly sped up, thanks to improvements in calculating the long-range density and magnetisation.
Finally, Elk has been recognized with a Community Choice award by SourceForge; thanks to all the users and contributors for making the code as useful as it is, as well as for making the forums a congenial place for everyone.