[QE-developers] Open shell TDDFT

[Lorenzo Paulatto]

Dear Rao,
You can do the scf calculation with smearing, followed by an nscf
calculation with fixed occupations

Kind regards

-- 
Lorenzo Paulatto

On Mon, 3 Jun 2019, 21:15 Rao,Rishi, <rishirao at ufl.edu> wrote:

> Dear Quantum espresso developers,
>
> I am trying to perform an turbo_davidson calculation on an open shell
> system with a Si3H8 structure except with the middle Silicon replaced with
> a Boron atom turning it into 2-BSi2H8. If I try and run the calculation
> with nspin = 2 or noncolin = .true., the turbo_davidson output posts this
> error message.
>
>  Error in routine lr_readin (1):
>
>      LSDA is not implemented
>
>
> If no spin correction is used, the pw.x calculation output declares that
> it needs smearing to work but if smearing is used the turbo_davidson.x
> outputs this error message
>
>  Error in routine lr_readin (1):
>
>      turboTDDFT is not extended to metals
> Is there any way to get TDDFT to work for this system or indeed any open
> shell system? The total charge in this system is 0 and quantum espresso
> version 6.2 is being used.
>
>
>
>
> Sincerely,
>
>
> Rishi Rao
>
> University of Florida
>
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