[Wien] intraband contributions in the tetragonal structure

Tarik Ouahrani tarik_ouahrani at hotmail.com
Sun Nov 16 08:18:53 CET 2008



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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