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["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

In general set 

rfatpol 1 n
rfdir 1 1 1

and abinit will always find the minimal number of perturbations to do. You can always use symmetry (unless you want certain electron-phonon coupling things).

Matthieu

On Mon, Dec 1, 2008 at 9:19 AM, Zhenhua Zeng <myid520@163.com> wrote:

Dear All,

In Elphon lesson of the tutorial: Electron-Phonon interaction and superconducting properties of Al.
It is written that:
In the standard case, ABINIT uses symmetry operations and non-stationary expressions to calculate a minimal number of 2DTE for different mixed second derivatives of the total energy. In our case we use the first derivatives, and they must all be calculated explicitly. This is why each perturbation is treated in a different dataset.

There is just one atom in this tutorial, however, If there are two or more atoms, is each atom treated in a difference dataset too?
Or can we use symmetry to reduce the number of ipert?
And setting like this:
rfatpol  1   n   (n is the number of total atoms)
rfdir    1 0 0   etc

Best Wishes
Zhenhua Zeng

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
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