Yes, you have to change to TETRA. Only TETRA produces the necessary case.weight file. (Check the UG. if it is metallic, you should even switch off the Bloechl-correction.)
Am 29.10.2012 10:01, schrieb alpa dashora: > Dear Prof. Blaha, > > I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my > system did not converge with TETRA switch. > > After scf convergence, Can I change TEMPS to TETRA? > > > On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at > <mailto:pblaha at theochem.tuwien.ac.at>> wrote: > > Did you run x lapw2 -fermi (with TETRA switch) ??? > > Am 29.10.2012 09:36, schrieb alpa dashora: > > Dear Wien2k users, > > I am trying to calculate the optical properties of MoWS2 multilayer > thin film. There is no error during scf and I have also computed DOS curves > without any error. > In *joint *program, I received the following error message: > > > opmat allocated with kkk,nbindex,ncol 14 78640 > 2 ( > 2 MB) > forrtl: severe (24): end-of-file during read, unit 4, file > /root/WIEN2k_11/alpa/MoWS2___case2/MoWS2_case2.weight > Image PC Routine Line Source > joint 080C3D1F Unknown Unknown Unknown > joint 080C333F Unknown Unknown Unknown > joint 0808D4E2 Unknown Unknown Unknown > joint 08066C6A Unknown Unknown Unknown > joint 08066905 Unknown Unknown Unknown > joint 08078367 Unknown Unknown Unknown > joint 08053862 MAIN__ 425 joint.f > joint 08049DF1 Unknown Unknown Unknown > libc.so.6 002BEDEC Unknown Unknown Unknown > joint 08049D31 Unknown Unknown Unknown > 1.872u 0.448s 0:02.32 99.5% 0+0k 0+0io 0pf+0w > error: command /root/WIEN2k_11/joint joint.def failed > > Please suggest me how to solve this error. > > Thanks in advance. > > -- > Alpa Dashora > > > _________________________________________________ > 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> > > > -- > > P.Blaha > > ------------------------------__------------------------------__-------------- > 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> WWW: http://info.tuwien.ac.at/__theochem/ > <http://info.tuwien.ac.at/theochem/> > > ------------------------------__------------------------------__-------------- > _________________________________________________ > 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> > > > > > -- > Alpa Dashora > > > _______________________________________________ > 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: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------