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I wonder about:
On how to interpret the figures of electronic
density. Where do I find references?
Thank you
-
[]'s Dr Antonio
Vanderlei dos Santos
[1]
Links:
--
[1]
http://santoangelo.uri.br
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: [Wien] Electronic density for a given K point.
You can for instance put the coordinates of the desired k-point put into
case.klist (ix,iy,iz,i-denominator), then
x lapw1
examine case.output1 and find the eigenvalue you want to plot:
x lapw2 -all emin emax? ? ? (where emin/emax should bracket the
You can for instance put the coordinates of the desired k-point put into
case.klist (ix,iy,iz,i-denominator), then
x lapw1
examine case.output1 and find the eigenvalue you want to plot:
x lapw2 -all emin emax (where emin/emax should bracket the desired
eigenvalue.
If the k-point is already
t yahoo.es]
Gesendet: Donnerstag, 21. Februar 2013 05:23
An: Wien2K
Betreff: [Wien] Electronic density for a given K point.
Hi everyone
In the plots from paper DOI: 10.1002/qua.560230435 (P. Blaha and K. Schwarz,
Int. J. Quantum Chem. 23, 1535 (1983), it was determined in which case the
Ti_d-C_p bonds a
Hi everyone
In the plots from paper? DOI:?10.1002/qua.560230435 (P. Blaha and K. Schwarz,
Int. J. Quantum Chem. 23, 1535 (1983), it was determined in which case the
Ti_d-C_p bonds are either bonding or anti-bonding. In such paper the
electronic density for a K point, named Delta (which is in b
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