[CP2K-user] [CP2K:12613] SCF Methods

[Travis]

Hi,

OT works in specific cases like liquids and insulating solids with a large gamma point. OT is not available with kpoints. It also fails for metals and other conducting/small gap materials (whether this is a property of the material or an artifact of the functional). Compile CP2K with ELPA to accelerate calculations requiring full diagonalization by a pretty generous amount.

-T