[CP2K-user] [CP2K:12623] SCF Methods

Hepsibahpriyadarshini C heps... at srmist.edu.in
Wed Dec 11 08:04:40 UTC 2019

Thank you Travis..I'll go with Diagonalisation then..
How do I calculate the cohesive energy for bulk Ag2O ?

Yours sincerely,

On 11 Dec 2019 1:22 pm, "Travis" <polla... at gmail.com> wrote:

> 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
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