Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aeac_v1_0.tar.gz(634 Kbytes)|
|Manuscript Title: Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine|
|Authors: Micael J. T. Oliveira, Fernando Nogueira|
|Program title: Atomic Pseudo-potentials Engine (APE)|
|Catalogue identifier: AEAC_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 178(2008)524|
|Programming language: Fortran 90, C.|
|Computer: any computer architecture, running any flavor of UNIX.|
|Operating system: GNU/Linux.|
|RAM: < 5 Mb|
|Keywords: Pseudo-potential, electronic structure, density functional.|
|PACS: 71.15.-m, 71.15.Dx, 71.15.Mb, 82.20.Wt.|
External routines: GSL (http://www.gnu.org/software/gsl/)
Nature of problem:
Determination of atomic eigenvalues and wave-functions using relativistic and nonrelativistic Density-Functional Theory. Construction of pseudo-potentials for use in ab-initio simulations.
Grid-based integration of the Kohn-Sham equations.
Relativistic spin-polarized calculations are not possible. The set of exchange-correlation functionals implemented in the code does not include orbital-dependent functionals.
The program creates pseudo-potential files suitable for the most widely used ab-initio packages and, besides the standard non-relativistic Hamann and Troullier-Martins potentials, it can generate pseudo-potentials using the relativistic and semi-core extensions to the Troullier-Martins scheme. APE also has a very sophisticated and user-friendly input system.
The example given in this paper (Si) takes 10 s to run on a Pentium IV machine clocked at 2 GHz.
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