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.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr> > Le 27 févr. 2021 à 15:21, Peter Blaha <pbl...@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.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr> >> <mailto:pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@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: bl...@theochem.tuwien.ac.at <mailto:bl...@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@zeus.theochem.tuwien.ac.at <mailto:Wien@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>
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