[Wien] SCF calculation with noncentrosymmetric materials

[Peter Blaha]

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
> ------------------------------------------------------------------------
>
>
>
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-- 
-----------------------------------------
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
-----------------------------------------