[Wien] intraband contributions in the tetragonal structure

[Tarik Ouahrani]

Hi Vicki 

 Thank you for your answer, I go tested from my share and I keep you informed  
Thank you still > Date: Fri, 21 Nov 2008 08:53:47 +1100> From: Vicki.Keast at newcastle.edu.au> To: wien at zeus.theochem.tuwien.ac.at> Subject: [Wien] intraband contributions in the tetragonal structure> > 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> > _________________________________________________________________> > > -- > -----------------------------------------------------------------------------------> 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> ----------------------------------------------------------------------------------> The University of Newcastle CRICOS Provider Number: 00109J> _______________________________________________> Wien mailing list> Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
_________________________________________________________________
Sur Windows Live Ideas, découvrez en exclusivité de nouveaux services en ligne... si nouveaux qu'ils ne sont pas encore sortis officiellement sur le marché !
http://ideas.live.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081121/ccad6bf2/attachment.html