[Wien] electronic density

2016-06-09 Thread Dr Antonio Vanderlei dos Santos
- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien

[Wien] Electronic density for a given K point.

2013-02-22 Thread Jose Alfredo Camargo Martinez
: [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

[Wien] Electronic density for a given K point.

2013-02-21 Thread Peter Blaha
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

[Wien] Electronic density for a given K point.

2013-02-21 Thread Fecher, Gerhard
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

[Wien] Electronic density for a given K point.

2013-02-21 Thread Jose Alfredo Camargo Martinez
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