The ABINIT Users Mailing List ( CLOSED )

[Philippe Ghosez <Philippe.Ghosez@ulg.ac.be>]

Dear all,

Problems have been identified by different users when using
Alchemical Psps in ABINIT version 3.4.2.

At this time, two bugs have been isolated and corrected :
- One is related to the combined used of pure and alchemical
psps. (subroutine invars2.f)
- The other appears when using more than one dataset with
different compositions.

These bugs will be corrected in the fothcoming version 3.4.3.
People interested to use alchemical psps already can contact
me to obtain the corrected version of invars2.f.

Note also that there are different ways of mixing
pseudopotentials. The way it is implemented in ABINIT
corresponds to what is described in the following paper:

First-principles study of lattice instabilities in Ba_{x}Sr_{1-x}TiO_3
Ph. Ghosez, D. Desquesnes, X. Gonze and K. M. Rabe
AIP Conf. Proc. 535, 102-110 (2000).

We have checked that the new implementation in ABINIT reproduces
exactly the results presented in that paper at the ground-state
(a_cell, Etot) and linear response (Z*, epsilon, phonons) level.
This check was OK.

Cheers,

Philippe.

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Philippe GHOSEZ
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM

Phone : ++(32) (0)4-366.36.11
Fax   : ++(32) (0)4-366.29.90
E-mail: Philippe.Ghosez@ulg.ac.be

http://www.ulg.ac.be/phythema
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