[Wien] w_pl for metals -sp case

[Dr. K. C. Bhamu]

Dear Prof. Peter, Gerhard and Gavin

The calculations I am doing is well optimised for a binary compound and
bulk modules and all relevant output parameters are in the good acceptable
range of the already reported values. So I think the initialized and scf
parameters are well defined in my calculations. Now onward I doped the case
with transition metal and optimised the doped structure to get band, doss
and optical properties.

After doping I am getting metal-like behavior (for both spins) so there
should be the role of w_pl in optical properties in intraband transitions.

The present case is regarding the optical properties of metals.



The formula we see in the case.outputjount(up/dn) is:

   !!! WARNING: w_pl = sqrt( w_pl^2(up-spin) + w_pl^2(dn-spin) )!!!


Just below this the  program prints        w_p_xx    in [eV]

in one of my case, I am getting this value.

       1.7843

So from my previous queries and reply from Prof. Gerhard and Gavin, what I
understand is;


If the case is -sp(so) [preset case] then, w_pl  should be sqrt(
w_pl_xx^2(up-spin)
+ w_pl_xx^2(dn-spin) )


So the value printed above [1.7843] is outputted as w_pl_xx^2(up-spin) by
the program and same for -dn spin where the outputted w_pl_xx 2.0058 [eV]
in case.outputjoinudn is printed as w_pl_xx^2(dn-spin).


Now to get the final w_pl we need to do a small mathematical operation


w_pl =sqrt( 1.7843^2 + 2.0058^2 )= 2.6845 eV.

Now we set this value for kram and proceed for the calculation with the
interband transition (option 4).


Please make any comment if I am doing any mistake in the procedure or it is
the correct one.

Prof. Peter also suggested putting TETRA 101 for metal
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14472.html>
cases with the additional statement that "It will not matter too much". So
I did all calculations with TETRA 0.000 only.


regards

Bhamu
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