[Wien] Running optics with hybrid functional

[Gavin Abo]

Not sure if helps or not, but your steps look different than what F. 
Tran wrote at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18937.html

On 2/27/2021 6:17 AM, pboulet wrote:
> Dear all,
>
> I am trying to perform an optic calculation with hybrid (HSE) 
> functional. The problem I face is that I systematically end up with 
> Im(eps)= 0. and Re(eps)=1.0 irrespective of the energy.
>
> The plasma frequencies w_p_xx and w_p_zz are both Nan.
>
> I proceed this way:
> 1) Run a SCF calculations with 12x12x12 k-points grid (1728 fbz 
> k-points, 163 ibz k-points):
> run_lapw -p -hf -newklist -mode1 -i 1 -NI
> The run is exceeding the queue limit of 24h so I proceed step by step 
> (1step=13h on 288 cores)
> 2) Run the optic calculations sequence:
> x lapw1 -p
> x lapw2 -fermi -hf -p
> x optic -hf -p
> x joint -hf
> x kram
>
> Is there anything wrong in the procedure?
>
> I can provide input/output files if necessary.
>
> Thank you for your help,
> Pascal
>
>
>
> Pascal Boulet
> —
> /Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
> F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
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