[Wien] SCF calculation with noncentrosymmetric materials

[Fecher, Gerhard]

Dear Peter,
but the problem with the case.rsp exists with initso and spinpolarized cases
this does for example not allow to do a volume optimization in a straight forward way

I recocnized that some time ago but had no time to go into the detail
it would be helpful if initso would also change the case.rsp for spinpolarized cases in addition to the structure


Ciao
Gerhard


====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Dienstag, 29. Mai 2012 07:57
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] SCF calculation with noncentrosymmetric materials

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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--
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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
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