The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hello,

Once again I have to sing the praise of xcrysden. There is an added
feature in version 0.9.1 which shows the fermi surface contributions for
different bands. I have almost finished an abinit subroutine which will
output xcrysden formatted bands for the Fermi surface. You can already do
this yourself: the eigenvalues have to be listed for all kpoints (full BZ)
for an ORTHOGONAL grid (kptrlatt diagonal), and for each band crossing the
FS, with a header and footer which are shown in the xcrysden example .bxsf
file (all bands listed and gzipped).

Running cut3d on a _WFK file gives you a different menu. You can output 
the real space wavefunction, or different parts of it, or you can output 
the density in xcrysden format. All of this is for 1 wavefunction ie. 1 
sppol, 1 kpt and 1 band (1 spinor component). There is as yet no added 
feature to interpolate or cut the density you obtain (should be easy to 
transpose from the main cut3d.f, if you have the time).

Once again, as mentioned in a previous mail, the projection on angular 
momenta is erroneous in cut3d: the tendancies are correct, but not 
quantitative. I have almost finished the bug fix.

Matthieu


On Fri, 23 May 2003, lvying wrote:

> Hi all:
>     who can tell me how I can obtain the shape of fermi face in K space?  
> Alough the Fermi Energy is convenient to konw, I have no idea about the
> K--E relationship (I means volume data, not the sparse k points) in K
> space.
>     btw, if I process cut3d to a _WFK files, what do I get? the density
> in REAL SPACE? or the E--K relation in K SPACE? if the first, the result
> is a little different with that by cutting a _DEN file ?
> 
>     Thanks!
> 

-- 
===================================================================
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