[Wien] Calculation of optical properties by including Spin-orbit interaction-reg.

[Peter Blaha]

As was just mentioned on the mailing list a few days before, you 
probably have used relativistic LOs (case.inso), which are not supported 
by optic.

On 10/17/2014 11:55 AM, Yedu Kondalu wrote:
> Dear Prof.  Peter Blaha and Wien users,
>
>    In order to calculate optical properties of a material by including
> spin-orbit coupling, I used the following steps.
>
>       x kgen
>       x lapw1
>       x lapwso
>       x lapw2 -fermi -so
>       x optic -so
>       x joint
>       x kram
>
> After completion of x optic -so step, I got the case.symmat file, which
> contains the following information in it.
>
>            3  Re <x><x>    Re <y><y>    Re <z><z>          ALL
>
>     KP:     1 NEMIN NEMAX :     1  100 dE: -5.0  5.0 K:         1
>
>        1   1 NaN          NaN          NaN
>        1   2 0.000000E+00 0.000000E+00 0.000000E+00
>        1   3 NaN          NaN          NaN
>        1   4 NaN          NaN          NaN
>        1   5 NaN          NaN          NaN
>        1   6 NaN          NaN          NaN
>        1   7 NaN          NaN          NaN
>        1   8 NaN          NaN          NaN
>        1   9 NaN          NaN          NaN
>        1  10 NaN          NaN          NaN
>        1  11 NaN          NaN          NaN
>        1  12 NaN          NaN          NaN
>        1  13 NaN          NaN          NaN
>        1  14 NaN          NaN          NaN
>        1  15 NaN          NaN          NaN
>        ..................................................
>        .................................................. so on.
>
> How to rectify this problem ?
>
> Thanks in advance
>
> Regards
> Yedukondalu. N
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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