Thank you, that’s the problem then. So in step 2 when I change the grid, should I use both -redklist and -newklist or only -redklist?
As I understand, redklist is for using a reduced k-mesh for HF while a larger one is used for the LDA/GGA functional. So then what is the meaning of newklist and its usage? Thanks, 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 24 janv. 2021 à 17:07, Peter Blaha <pbl...@theochem.tuwien.ac.at> a écrit : > > Maybe you made some errors when describing your procedure but in step > 2) you do NOT have -redklist > but in run_bandplothf you have -redklist ????? > > This is not ok. > > Am 24.01.2021 um 00:32 schrieb pboulet: >> Dear all, >> I am trying to run a band structure calculation but it fails with the error >> message ‘end-of-file during read of Cu3SbS4_nb50_k121212.weighthf_rbz’. This >> file is indeed empty (created during the reading process I suppose). >> I have followed the steps: >> 1. run SCF with hybrid funct.: run_lapw -p -hf -redklist -mode1 -it -ec >> 0.00001 -cc 0.001 -i 40 >> with a k-mesh 12x12x12 and a reduced one 2x2x2 (8 k-points) >> 2. run a 1-step calculation with hybrid and more k-points: run_lapw -p -hf >> -newklist -mode1 -it -i 1 >> newklist is 6x6x6 (28 k-points) >> 3. prepare case.klist_band (bcc template) and case.insp, and run >> run_bandplothf_lapw -p -redklist -mode1 -qtl >> I have saved the files (save_lapw -d) in specific folders at each steps. >> The :log file contains: >> (x) lapw1 -band -p >> (x) hf -band -p -mode1 -redklist >> (x) lapw2 -hf -band -qtl >> What is wrong in this procedure? >> Thank you for your help, >> Best regards, >> 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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