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

Hepsibahpriyadarshini C heps... at srmist.edu.in
Mon Jan 13 10:55:14 UTC 2020

I have carried out cell optimisation for Ag2O with OT method. I am not able
to obtain convergence with diagonalisation method. Can I take the final
co-ordinates generated using OT and feed it as  input for optimising the
geometry. Can 2 different SCF procedures be employed.

Thank you!

On Wed, Dec 11, 2019 at 1:34 PM Hepsibahpriyadarshini C <
heps... at srmist.edu.in> wrote:

> Thank you Travis..I'll go with Diagonalisation then..
> How do I calculate the cohesive energy for bulk Ag2O ?
> Yours sincerely,
> C.Hepsibah
> 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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