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
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
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)
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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 at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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