The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hello all,

A simpler way of doing what Xavier suggested is to use the _WFK file as an
input to cut3d: you can choose your band, kpoint, and sppol, then output
either the raw wfk data as ASCII, or the density in XCrysDen format. This
avoids having to do non SC calculations for points you already have. If 
you want the whole band for all kpoints, you'll have to add the different 
densities, etc... Not too painful, but be careful of band crossings: 
characters can be exchanged from one kpoint to the next.

In the data block at the end of the xcrysden file, the density is simply
streamed for (((rho(i,j,k), i=1,n1), j=1,n2), k=1,n3) so you can extract
it and use it in another program (even cut3d if you reformat it) if you
want. The XCrysDen homepage

www-k3.ijs.si/kokalj/xc/XCrySDen.html

is down as I write this email. I hope it's temporary...

Matthieu


On Fri, 20 Dec 2002, Xavier Gonze wrote:

> Dear Riad Shaltaf,
> 
> Riad Shaltaf wrote:
> > Hi Sir,
> > We have been trying to use the utility cut3d to plot some charge density
> > contours. The problem is that the file *_DEN  contains the total charge
> > density . so using cut3d will provide the contours for total charge
> > density. since we need to plot the charge density for specific bands I
> > wounder if there is any possiblity to get it done.
> 
> Yes : please, take the file ~ABINIT/Test_v2/t47.in as an example.
> The idea is to compute first the converged density, as usual,
> and then, to make a non-self-consistent generation of the
> density corresponding to different occupation numbers, or k-point
> weights, etc ... Then, you can analyze that file using cut3d .
> 
> Xavier Gonze
> 
> 

-- 
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52