[Wien] Running optics with hybrid functional

[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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