[Wien] Running optics with hybrid functional

[pboulet]

Dear Gavin and Peter,

Thank you for your response.

Peter: if I understand correctly, I should run x hf -p between my steps 1 and 2 but with a reduced k-mesh, right?

Thank you
Best
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>









> Le 27 févr. 2021 à 15:21, Peter Blaha <pblaha at theochem.tuwien.ac.at> a écrit :
> 
> 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> <mailto:pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> 
> -- 
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k.at <http://www.wien2k.at/>
> WWW:   http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at/>
> -------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210227/8157cf09/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 1585 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210227/8157cf09/attachment.p7s>