CONQUEST-release
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Full public release of large scale and linear scaling DFT code CONQUEST
Revisit blip function optimisation to improve efficiency and speed.
We will change the `cq_abort` routine to return error codes relating to different errors, which will be documented in the manual. This should improve the user experience and aid in...
The ion file should ideally give more information on the pseudopotential now that we have ONCV and HGH as different options; for the HGH case, we should consider including the...
Input files for many elements for GTH/HGH pseudopotentials for LDA and PBE. Note that these have not been tested by the Conquest team, but may be useful as in several...
When using AtomMove.OptCellMethod 3 (which optimises cell vectors and ionic positions simultaneously) the cell constraints are not applied.
Also now output pseudopotential input file at the end of the HGH ion files