Yes, internally -orb will be switched on for some programs. However, the -eece switch cenerates case.inorb,indm and modifications of in0 itself. All you have to provide is a proper case.ineece file, no manual changes of other files are necessary. (Eventually you may want to modify the automatically generated case.in0eece file and increase LUSE.
John Appleton schrieb: > Dear Prof. Blaha, > I would like to know if TPSS-H-Fock-alpha and other hybrid functional > calculations automatically switches on -orb. This is because I see that > a case.inorb(c) is created when running "runsp_lapw -eece (-so)....." > but the fourth and fifth lines do not conform to any of the ORB options > in section 7.2. Secondly when running hybrid calculations should the > NR2V in case.in0 below be changed to EECE? > > > ------------------ top of file: case.in0 -------------------- > TOT 13 ! MULT/COUL/EXCH/POT /TOT ; VXC-SWITCH > NR2V IFFT 8 ! R2V EECE/HYBR IFFT LUSE > 30 30 108 4.00 min IFFT-parameters, enhancement factor > ------------------- bottom of file --------------------------- > > Thank you. > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------