[QE-users] TDDFT calculation on an open shell system

[Giuseppe Mattioli]

Dear Rishi Rao
No, afaik there is no way to perform open shell tddft calculations  
with turbo_lanczos.x or turbo_davidson.x. You may use an external tool  
such as yambo, working on top of pw.x results, or a quantum chemistry  
code for finite systems, there is plenty of them around.
HTH
Giuseppe

"Rao,Rishi" <rishirao at ufl.edu> ha scritto:

> Dear Quantum espresso community,
>
> 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


GIUSEPPE MATTIOLI
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