Dear Gavin Abo,
Thanks for your useful comment. This time i am getting '*Error in Vorb*' at second iteration. I used following initializations switch. switches for instgen_lapw :: -nm (i also tried with -up) spin polarization :: y antiferromagnetic :: N Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Tue, Jun 2, 2015 at 10:15 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > As described in section "4.5.6 Orbital potentials" on page 47 in the > WIEN2k 14.2 usersguide [ > http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic > LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb). > > It looks like you ran "x orb" instead of "x orb -up" (or "x orb -dn") for > a spin polarized calculation. > > > On 6/1/2015 9:07 AM, Soumen Bag wrote: > > Dear Wien2k experts, > > I want to do LDA-U non magnetic calculation for SrVO3 using *LSDA* > correlation function. I am getting following error during "*ord*" > execution. > > ===================== > *end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat > ===================== > > > i used following *case.inorb* file > ================================= > 1 1 0 nmod, natorb, ipr > PRATT 1.0 BROYD/PRATT, mixing > 2 1 2 iatom nlorb, lorb > 0 nsic 0..AFM, 1..SIC, 2..HFM > 3.5 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 > ================================== > any help will be appreciated. > > Thanks, > > *Soumen Kumar Bag* > *Physical Science Dept.* > *IISC* > > > _______________________________________________ > 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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