Dear Prof. Tran, Thank you very much for your help ! I will try it and wait for the next Wien2k release. All the best, Luis
2016-08-23 12:02 GMT-03:00 <t...@theochem.tuwien.ac.at>: > Hi, > > Unfortunately, it is not yet possible to combine the -hf and -so options > simultaneously, but probably this will be possible in the next WIEN2k > release. At the moment, the best is maybe to do what you suggest, but > you need to follow the steps below > > 1) run_lapw -hf ... > 2) cp case.klist_fbz case.klist > 3) cp case.kgen_fbz case.kgen > 4) cp case.vectorhf case.vector > 5) cp case.energyhf case.energy > 6) initso_lapw (do NOT add any relativistic LO) > 7) x lapwso (WITHOUT -p) > 8) x lapw2 -fermi -so (WITHOUT -p) > 9) cp $WIENROOT/SRC_templates/case.inop case.inop (same for injoint and > inkram) > 10) modify case.in/op/joint/kram according to your needs. > 11) x optic -so (WITHOUT -p) > 12) x joint > 13) x kram > > Before "run_lapw -hf ..." choose emax in case.in1(c) and > nband in case.inhf, which are large enough also for SO and optic, > but don't specify an excessively large nband in order to avoid > hybrid calculations that are too expensive. This is nband which will > determine the range of energy for plotting the optic spectra. > > F. tran > > On Monday 2016-08-22 20:00, Luis Ogando wrote: > > Date: Mon, 22 Aug 2016 20:00:50 >> From: Luis Ogando <lcoda...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] Dielectric function , HSE (YS-PBE0) and spin-orbit >> coupling >> >> >> Dear Wien2k community, >> >> I would like to calculate the dielectric function of GaP in the >> wurtzite >> symmetry but I only get a reasonable band structure using HSE (YS-PBE0). >> My problem is that spin-orbit coupling (SOC) has a significant >> contribution to the electronic properties of this system and I was >> thinking >> about some way to, at least, estimate the SOC effect on "epsilon". >> Considering that SOC is relevant but less important than HSE, my first >> trial would be: >> 1) run a regular SCF cycle with -hf option ( run_lapw -hf ... ) >> 2) after that, I would run " x lapwso " to get a rough idea of the SOC >> effects >> 3) calculate the dielectric function as explained in the Wien user guide >> for >> the SOC case, but including -hf with the appropriate executables. >> As I do not in deep know the programs, I am not sure if this would work >> or give rise to a crash. >> Do you believe that this procedure would give me the approximate SOC >> effects on the dielectric function ? >> Any other suggestion would be highly appreciated. >> Thanks in advance. >> All the best, >> Luis >> >> >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > 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 > >
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