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.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
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