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

[Rao,Rishi]

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
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