[Wien] Running optics with hybrid functional

[Peter Blaha]

In the individual steps you are missing the most time consuming step:
x hf -p
Thus you do not have a vectorhf file corresponding to your new k-mesh.

I'd use a reduced k-mesh (see hybrid calculations in the UG) to save time.

PS: Please note that the momentum matrix elements for hybrid 
calculations are too small due to a missing term and your optics with 
hybrid-DFT will be too small (see a recent paper O.Rubel et al., CPC 261 
(2021) 107648 and references therein).


Am 27.02.2021 um 14:17 schrieb pboulet:
> 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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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