[xcrysden] Fermi surface and pwscf

[Eyvaz Isaev]

Hi, 

> I was looking through the archives and there seems
> to be some information
> about using PWSCF output to construct a fermi
> surface in XCrysden, but the
> information appears to be incomplete. 
What do you meean? Which kind of information has to be
added?

> 1) Is the grid of points in cartesian coordinates or
> along the primitive
> vectors? (your example is a sc structure, so it's
> hard to tell)
As far as I remember they are wrt basis vectors. 

> 2) When I tell pwscf to calculate a 20x20x20 grid I
> get 4000 pts (so 1/2 of  what I should).  I know
this > isn't your area, but  maybe you've had 
experience 
> with this -- where do I get the rest of  the points?
If you check carefully you might find example08 where
is a complete example how to do it. There is another
program to prepare input parameters for PWSCF.


Bests,
Eyvaz.
> Thank you
> Jesse Noffsinger
> University of California, Berkeley
> 


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