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What is PEtot ?
PEtot stands for parallel total Energy (Etot).
It is a parallel plane wave pseudopotential program for atomistic total
energy calculation based on density functional theory. It is designed
for large system simulations to be run on large parallel computers like
IBM SP machines at NERSC, and linux cluster machines. It
is developed under U.S. Department of Energy fundings and it is a
freely distributed public source code. It has a LBNL BSD license, which means that
you can use it and change it for
noncommercial purposes. However, we will not be responsible for any
potential problems it might cause directly or indirectly due to the
running of this code.
There
are two
versions of the code. The current version is PEtot_version2. There is
an older version PEtot_version1. We urge the users to use the new
version2 of this code, which
has more features and is faster. The explanation below is for the new
version. The documentation for the old version1 is in its tar file. The
old version will no longer be supported, it is provided here for the
old users.
More detail documentations are in the
tar file.
Double click to download PAR.ETOT_version1.tar.gz (0.5MB, the old version)
Double click to download PAR.ETOT_version2.tar.gz (4MB, the new version)
etot.input , atom.config , vwr.atom , kpt.file , symm.file , kpgen.input , moment.input , report , pmatrix , maskr , graph.j
J. L. Martins's Norm Conserving Pseudopotential Website D. Vanderbilt's Ultrasoft Pseudopotential Website
Download the mask function for nonlocal pseudopotential real space implementation: MASK.tar
Lin-Wang Wang, linwang@lbl.gov, http://hpcrd.lbl.gov/~linwang, CRD , LBNL .