[Wien] Electronic density for a given K point.

[Jose Alfredo Camargo Martinez]

Thank you very much Dr. Blaha.

We reproduce successfully these graphs.


José A. Camargo Martínez
DEPARTAMENTO DE FÍSICA
CINVESTAV - MÉXICO D.F.



________________________________
 De: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Para: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Enviado: Jueves 21 de febrero de 2013 1:51
Asunto: Re: [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 desired 
eigenvalue.

If the k-point is already in klistm you may simply bracket the 
eigenvalue very closely, so that no other eigenvalue falls into that region.

Am 21.02.2013 05:23, schrieb 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 between the Gamma and X points) was calculated, as well as for two
> eigen-values with Delta symmetry.
>
> How can we calculate the corresponding electronic density for a given K
> point?
>
> We have searched for information both in the user guide and the Mailig list.
>
> thanks in advance.
> José A. Camargo Martínez
> DEPARTAMENTO DE FÍSICA
> CINVESTAV - MÉXICO D.F.
>
>
> _______________________________________________
> 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
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