Thanks a lot Prof. Blaha for your explanation. i am very thankful to you. now it running well.
________________________________ From: Peter Blaha <pblaha at theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Sent: Tuesday, May 1, 2012 10:08 AM Subject: Re: [Wien] plz help required You need to run joint with option 4 again. kram can only run when joint was run previously with option 4. Thus for metals, run joint with option 6 first, write down the plasma frequency, and than run option 4. Am 01.05.2012 05:11, schrieb arqum hashmi: > Dear Wien2k users, > > i have a problem with optics calculation. i run one example of Al. x > optic and x joint works very well. i mention switch as 6 in Al.injoin to > calculate plasma frequency. then i put plasma frequency value in Al.inkram. > The error appearing in x kram when i choose 0 don't add intraband > contribution it works well but when i choose 1 to add intraband > contributions. then it gives this error > > xx >? zz >? ? Energy units:? [eV] >? ? Lorentzian broadening with gamma:? 0.100000000000000? ? ? [eV] >? ? ? ? ? 1001? data points >? ? ENERGY INCREMENT:? 1.361000000000000E-002 > forrtl: severe (59): list-directed I/O syntax error, unit 5, file > /home/hashumi/WIEN2k/Al/Al.inkram > Image? ? ? ? ? ? ? PC? ? ? ? Routine? ? ? ? ? ? Line? ? ? ? Source > kram? ? ? ? ? ? ? 080A1ECB? Unknown? ? ? ? ? ? ? Unknown? Unknown > kram? ? ? ? ? ? ? 080A14EB? Unknown? ? ? ? ? ? ? Unknown? Unknown > kram? ? ? ? ? ? ? 08074BFE? Unknown? ? ? ? ? ? ? Unknown? Unknown > kram? ? ? ? ? ? ? 0805003C? Unknown? ? ? ? ? ? ? Unknown? Unknown > kram? ? ? ? ? ? ? 0804FCC6? Unknown? ? ? ? ? ? ? Unknown? Unknown > kram? ? ? ? ? ? ? 08062B20? Unknown? ? ? ? ? ? ? Unknown? Unknown > kram? ? ? ? ? ? ? 08061754? Unknown? ? ? ? ? ? ? Unknown? Unknown > kram? ? ? ? ? ? ? 0804DA4E? Unknown? ? ? ? ? ? ? Unknown? Unknown > kram? ? ? ? ? ? ? 08049DF1? Unknown? ? ? ? ? ? ? Unknown? Unknown > libc.so.6? ? ? ? ? 555EA8AC? Unknown? ? ? ? ? ? ? Unknown? Unknown > kram? ? ? ? ? ? ? 08049D31? Unknown? ? ? ? ? ? ? Unknown? Unknown > 0.004u 0.004s 0:00.00 0.0%??? 0+0k 0+0io 0pf+0w > error: command? /home/hashumi/WIEN2k/kram kram.def? failed > > > I also already check the mailing list, i find out this problem already but > not find out how to solve it. > > Please guide me how can i solve this problem.i will be very thankful to you. > > > Thanks and Regards > Arqum Hashmi > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120501/1a633871/attachment.htm>
