[Wien] optical conductivity or electronic conductivity?

2009-10-30 Thread Nazma Ikram
The word optical here means that e m radiations in the frequency range corresponding to optical spectum are incident on the semiconductor, causing transition of electrons (hence electronic) from the valence to conduction band. Date: Thu, 29 Oct 2009 10:26:29 +0530 From: shamik...@gmail.com

[Wien] 4f and LDA+U

2009-10-30 Thread Stefaan Cottenier
Regarding the two different values of Ef, I checked case.inorb and it seems ok. U is applied only on the f states of Nd: Yes, that file seems to be fine. 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3

[Wien] Local Rotation Problems

2009-10-30 Thread Peter Blaha
Once I see your exact description, it is trivial to find the solution. You wrote: 1. run the regular spin-polarized calculations; 2. NSYM=1 with identity in the first operation; (only change NSYM=1 in case.struct) 3. x kgen with full k-mesh; 4. back to the original structure file; (case.struct)

[Wien] orbital moments

2009-10-30 Thread bothina hamad
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[Wien] 4f and LDA+U

2009-10-30 Thread Yongbin Lee
two minor points 1.With -orbc option, runsp_lapw does not call x orb and x lapwdm -c but just read existed *.vorbup, and *.vorbdn file and uses dose potentials for x lapw1 -c -up and -dn calculations. So if you want to use -orbc, you need to have *.vorbup, *.veobdn in your directory. 2.

[Wien] optical conductivity or electronic conductivity?

2009-10-30 Thread shamik chakrabarti
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/20091030/3ab3f35c/attachment.htm