[Wien] Optical properties with SO coupling

[Peter Blaha]

Dear wien2k users,

Unfortunately, I forgot my own advise, namely that in spin-polarized 
calculations + SO we need to run only spin-up to get everything.

Therefore in WIEN2k_17 spin-polarized spin-orbit calculations would need 
to be run for both spins (x optic -up/-dn; x joint -up/-dn) and then 
addjoint-updn would be needed.

This is of course not really necessary and against what is written in 
the UG.

The attached joint.f should correct for that and the following sequences 
should be ok again (assuming identical k-mesh as in scf):

run_lapw                    # non-spinpolarized case
x optic
x joint
x kram

runsp_lapw                  # spin-polarized case
x optic -up
x optic -dn
x joint -up
x joint -dn
addjoint-updn
x kram   (no -up !)

run -so            # non-spinpolarized + SO (with inversion symmetry)
x optic -so
x joint
x kram

without inversion, please follow the UG or set up from the beginning a 
spin-polarized case (with zero magnetization):
runsp_c -so
x optic -up -so
x joint -up
x kram -up

runsp -so         # spin-polarized + SO
x optic -up -so
x joint -up
x kram -up    (no addjoint-updn)



On 10/07/2017 08:48 AM, Gavin Abo wrote:
> First, WIEN2k 14.1 is expected to essentially give incorrect results for
> optical property calculations (because the normalization was not
> correct).  Thus, the bug reports:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html
>
> Thus, to use the corrected code, you would have to use WIEN2k 17.1.
> However, there seems to still be a slight bug in WIEN2k 17.1 with just a
> spin-polarized SO optic calculation as was recently discussed (where the
> results are off by a factor of 2):
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16524.html
>
> Second, see section "5.10.12 addjoint-updn_lapw" of the WIEN2k 17.1
> usersguide on page 102.  It states there that this is only used with a
> spin-polarized calculation (runsp_lapw) when it says:
>
> "It should be called for spin-polarized optics calculations ..."
>
> So, you don't use it with a non-spin polarized calculation (run_lapw).
>
> The addjoint-updn_lapw is also not used with SO calculations [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html
> ]:
>
> run_lapw -so
> runsp_lapw -so
>
> I suggest that you read the post about how Imag(epsilon) can be plotted
> separately, but not the Real(epsilon):
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html
>
> On 10/6/2017 11:34 PM, lokanath patra wrote:
>> So what I understood is:
>> If I want to calculate the total optical properties of the compound, I
>> have to run addjoint_updn -lapw then I should proceed with x kram.
>> If I want to calculate the spin resolved optical properties, then I
>> have to run x joint -up/dn and then x kram -up/dn. No need to run
>> addjoint_updn -lapw.
>> (I am using Wien2k version 14.1)
>>
>> Correct me if I am wrong.
>>
>> Regards,
>> Lokanath.
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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