You are saying: > the band structure of a noncentrosymmetric no spin-polarized materials., e.g.,
Without spin-polarization initso_lapw does NOT change the struct file !!! Also, you do not need to change the k-mesh or worry about non-centrosymmetric symmetry. Only for Spin-orbit calculations AND spin-polarization the tim-inversion symmetry is broken and symmetso is needed and eventually will reduce your symmetry. Spin-orbit alone does not change anything. > Mo3Al2C, Li2Pt3B (Space group P4332), and LaPt3Si (Space group P4mm). > > What I want to do is that, calculate the bandstructure with/without > spin-orbit interaction > of these noncentrosymmetric, no spin-polarized materials. I usually run SCF > with default > setting, and then `initso' and rerun SCF with spin-orbit. For centrosymmetric > materials, > I haven't had any errors. > > I usually uses w2web, and use `x kgen', but in this case the inversion > symmetry is added. > To avoid it, I run `initso' from the terminal to prepare case.ksym and run `x > kgen -so'. Then I could get the correct case.klist, but it ended with the > error at the `x dstart' > attached below. > --------------------------------- > Commandline: *x dstart -c -c* > Program input is: *""* > > forrtl: severe (24): end-of-file during read, unit 81, file > /home/WIEN2k/withSO.rsp > Image PC Routine Line Source > dstart 00000000004BAF6A Unknown Unknown Unknown > dstart 00000000004B9AE5 Unknown Unknown Unknown > dstart 0000000000467B96 Unknown Unknown Unknown > dstart 00000000004326C6 Unknown Unknown Unknown > dstart 0000000000431E39 Unknown Unknown Unknown > dstart 0000000000446653 Unknown Unknown Unknown > dstart 000000000040F4F7 init_ 96 init.f > dstart 000000000040E39D MAIN__ 9 dstart.f > dstart 00000000004035DC Unknown Unknown Unknown > libc.so.6 00002BA13ABA1EFF Unknown Unknown Unknown > dstart 00000000004034D9 Unknown Unknown Unknown > 0.000u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w > error: command /home/wien2k_v11/dstart dstart.def failed > > > > ---------------------------------- > > > > I could not find the solution in ML, and according to UG, the > program`symmetso' is for > the spin-polarized case, and I found another sentence, referring about the > inversion > symmetry on page 148 (OPTIC) as follows: > -------------------------- > > 0. > > In cases of non-spinpolarized spin-orbit calculations WITHOUT inversion > symmetry one must do some tricks and ?mimick? a spinpolarized calculation: > > ? cp case.vsp case.vspup > ? cp case.vsp case.vspdn > ? cp case.vectorso case.vectorsoup ? x lapw2 -fermi -so -c > ? cp case.weight case.weightup > ? cp case.weight case.weightdn > ? x optic -so -up > ? x joint -up > > --------------------------- > > Do I need some `special' technique to execute the calculation? Or if someone > knows the > procedure of the calculation I want to do, could you please tell me? > > Thanks in advance and best regards, > Gaku Eguchi > > -- > ------------------------------------------------------------------------ > Gaku Eguchi > Department of Physics, Graduate School of Science, Kyoto University > Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan > Laboratory TEL : +81-75-753-3744 > E-mail :geguchi at scphys.kyoto-u.ac.jp > http://www.ss.scphys.kyoto-u.ac.jp/index.html.en > ------------------------------------------------------------------------ > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------
