[Wien] Optical calculations with spin-orbit

[Fred Nastos]

Chukwuemeka,

Some time ago you sent me your struct file for this same problem
asking me to try the calculation (I suspect it is the same problem,
since your email to the list is regarding the same problem).  If this
is an actual bug with the Wien code, I need more than just your
.struct file to repeat your exact calculation.  Please post the
parameters you use also, for e.g. energy cut-off, rmt-kmax values,
etc...  at the least, provide the case.in1, case.in2, and case.inop*
files.  Also important: what version of the Wien code are you using?
The .struct file you sent me before had had a format that suggests
to me that it is for an older version (Wien2k_01/02) perhaps.

Cheers,

Fred

On June 14, 2004 06:19 am, Chukwuemeka Okoye wrote:
> Dear Wien users,
>
> I am calculating optical properties including spin-orbit using about
> 12,000k-points in the IBZ using Wien2k_02.  I have followed the procedure
> in the UG. However, when I got to x opticc -so -up, it crashed with
> following error message:
>
> Allocate error 491: Array is already allocated
> In procedure: mom_mat
> At line : 240
> End of diagnostics.
>
> The calculation goes on well with-out spin orbit included.
>
> Please , I am looking forward to your kind assistance
>
> C M I Okoye
>
>
>
> Chukwuemeka M. I. Okoye,
>
> Department of Physics and Astronomy,
>
> University of Nigeria,Nsukka,
>
> Enugu State,NIGERIA
>
> 234-042-771611
>
>
> ---------------------------------
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-- 
_______________________________________________________
Fred Nastos
Ph.D. Candidate

Department of Physics		Tel: 416-978-4364
University of Toronto		Fax: 416-978-2537
60 St. George Street
Toronto, ON  M5S 1A7

Web: www.physics.utoronto.ca/~nastos
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