[CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions

[Vladimir Rybkin]

Dear Fabian,

thanks. I'll try it out.

Yours,

Vladimir

понедельник, 11 мая 2020 г., 8:16:31 UTC+2 пользователь Fabian Ducry 
написал:
>
> Dear Vladimir,
>
> Depending on the ADMM settings it could still work:
>
>    - METHOD BASIS_PROJECTION + ADMM_PURIFICATION_METHOD CAUCHY
>    - METHOD BASIS_PROJECTION + ADMM_PURIFICATION_METHOD NONE_DM
>
> As a quick fix you could try to use these.
>
> Best,
> Fabian
>
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