[Wien] intraband contributions in the tetragonal structure

[Vicki Keast]

Hi Tarik,

I have also never successfully managed to simultaneously do more than 
one component in a single run and encounter the error you describe once 
I get to kram. The way I have worked around it is to run the optic 
routine separately for each orientation component. No doubt there is a 
better solution, so hopefully someone will suggest it.

Regards,
Vicki

> Date: Sun, 16 Nov 2008 07:18:53 +0000
> From: Tarik Ouahrani <tarik_ouahrani at hotmail.com>
> Subject: [Wien] intraband contributions in the tetragonal structure
> To: wien2k mailing <wien at zeus.theochem.tuwien.ac.at>
> Message-ID: <BAY106-W50013F8623B451D4024B4BF2100 at phx.gbl>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> 
> 
> Dear wie2k user
> I would like to calculate optical properties of a tetragonal structure component with a spin orbit coupling and I want to add interband contribution so I have read that this problem has been treated for a cubic system for ( Re xx), unfortunately concerning mine, I have to calculate optical properties along tow direction Re_xx , Re_zz , Im_xx et Im_zz
> Calculs without interband walk right but following to
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011379.html
> Advices
> When adding interband I have the following error 
> 
> x kram -up
> forrtl: severe (64): input conversion error, unit 10, file /home/Tarik/WIEN2k/Calcul_Wien/case_Optic.jointup
> Image PC Routine Line Source 
> kram 0000000000466B1E Unknown Unknown Unknown
> kram 0000000000465D1A Unknown Unknown Unknown
> kram 00000000004305EA Unknown Unknown Unknown
> kram 000000000040A566 Unknown Unknown Unknown
> kram 0000000000409B82 Unknown Unknown Unknown
> kram 000000000041BA19 Unknown Unknown Unknown
> kram 0000000000402EB0 MAIN__ 82 kram.f
> kram 0000000000402962 Unknown Unknown Unknown
> libc.so.6 000000317A21DA44 Unknown Unknown Unknown
> kram 00000000004028A9 Unknown Unknown Unknown
> 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command /usr/local/Wien/kram upkram.def failed
> I would like some help
> with many thanks in advance
> T. Ouahrani
> _________________________________________________________________


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Dr. Vicki J. Keast
School of Mathematical and Physical Sciences
The University of Newcastle
Callaghan NSW 2308
Australia
Ph: + 61 2 4921 6653
Fax: + 61 2 4921 6907
email: vicki.keast at newcastle.edu.au
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