[Wien] Optical calculations with spin-orbit

[Fred Nastos]

Chukwuemeka,

On June 15, 2004 04:58 am, Chukwuemeka Okoye wrote:
> Dear Fred,
>
> It is still the same problem that was posted some weeks ago. I had sent the
> struct file to you. Please the parameters are as follows: Energy cut-off =
> -6.0Ry
> Rmt*Rkmax =8
> Gmax = 14
> No of k-points in the IBZ > 10,000
>
> I am using Wien2k_02 as well as ifc 6.0 compiler.

I think the most likely solution is to install a newer verstion of the
Wien code.  I am not certain if the prescription in the usersguide
applies to Wien2k_02.

I have been running optic with so for 15000 kpt in the IBZ (hundreds
of thousands of kpoionts in the full BZ) with no problems.  I had
problems with older versions of the code though.

Also, ifc 6.0 is a very old version of the compiler.  ifc7.1 or ifort8.0
are better.