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Conquest v1.1 released (No replies)
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We are very pleased to announce the release of v1.1 of CONQUEST, a large-scale and linear scaling DFT code, capable of modelling thousands of atoms with exact diagonalisation and millions of atoms with linear scaling. This is the first full release of CONQUEST, featuring a significant number of changes:
Reworking output completely for clarity and concision
Implementation of the stabilised quasi-Newton method (SQNM) for robust, efficient structural optimisation
Compatibility with LibXC v5 and ASE
Implementation of spin polarisation for multi-site orbitals
Updates to pseudopotential and pseudo-atomic orbital (PAO) generation and defaults for better accuracy and robustness
Post-processing tools for DOS, charge density and STM image simulation (VESTA, Gaussian, VMD compatible)
Identified and fixed many bugs
CONQUEST is freely available under an MIT licence. It runs well on a wide range of hardware, from laptops to HPC centres, and we encourage the community to use the code widely. Interested developers are always welcome to join the team - please contact one of us for more in-depth discussion.
CONQUEST GitHub: https://github.com/OrderN/CONQUEST-release
CONQUEST manual: https://conquest.readthedocs.io/en/latest/index.html
David Bowler (UCL), Tsuyoshi Miyazaki (NIMS), Ayako Nakata (NIMS), Lionel Truflandier (U. Bordeaux)