From: Francesca Verdier (fverdier_at_lbl_dot_gov)
Date: 12/22/2004
Dear SP users,
There is a new version of the PEtot code (a plane-wave
pseudopotential density functional code for material science simulation)
developed by Lin-Wang Wang at LBNL. Compared to the old version, the
new version has the following new features:
(1) It can use both the norm conserving pseudopotentials and the
ultrasoft pseudopotentials.
(2) It has two levels of MPI parallelization: one on the
reciprocal space vector G, one on the k-point. This is especially useful
when there are many k-points in the calculation.
(3) It can do calculations for isolated clusters and slabs
(surface) without the periodic image potential.
(4) It has different schemes for finite temperature Fermi surface
smearing for metallic calculations.
The code is publicly available at:
http://hpcrd.lbl.gov/~linwang/PEtot/PEtot_features.html
Sincerely,
Francesca Verdier on behalf of Lin-Wang Wang