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

Travis polla... at gmail.com
Wed Dec 11 07:52:49 UTC 2019


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.


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