[Wien] Optic calculation

[nilton]

Dear Pengfei,

You could improve your calculations if you modify the parameters:

in case.in1:

increase Emax value, like 5.0 - 6.0 Ry. Do the same with Emax in case
.inop, and case .injoint
Change several values for k-mesh until you find the better. After this
exercises you maybe find the best value for that calculation.

I hope helped.

Nilton

> nacl.inop
> 286 1 number of k-points, first k-point
> -5.0 1.0 Emin, Emax for matrix elements
> 2
> 1 Re xx
> 3 Re zz
> ON ON/OFF writes MME to unit 4
> nacl.injoint
> 1 14 : LOWER AND UPPER BANDINDEX
> 0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV : output units eV / ryd / cm-1
> 4 : SWITCH
> 2 : NUMBER OF COLUMNS
> 0.1 0.1 0.3
> nacl.inkram
> 0.00
> 0.0
> 0
> 12.60 plasma frequencies (from joint, opt 6)
> 0.20 Gammas for Drude terms
> Thanks for all advices!!!!!! I am crazy forthe dielectric constant now:)
> Pengfei
>
> -- 
> --------------------------------------------------------------------------
> Guan Pengfei,Ph. D
> Inst.f. Physics, Tsinghua U, Beijing, China
> Phone: +86-010-6218-2756Mobile: +86-138-1060-9671
> Email: miracle.fei at gmail.com <mailto:miracle.fei at gmail.com>
> WWW: http://www.phys.tsinghua.edu.cn
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