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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
any 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. In the lastest version3, there are three levels
of parallelizations (G-vector,band index, k-points), and there are
all-band algorithms. We urge the users to use the new
version3 of this code, which
has more features and is faster, especially for large systems. The
explanation on this web page is for version2. The documentation for the
newest version3 is in its tar file.
More detail documentations for
different versions are in the
tar.gz file.
Double click to download PAR.ETOT_version1.tar.gz (0.5MB, the first version)
Double click to download PAR.ETOT_version2.tar.gz
(4MB, the second version)
Double click to download PAR.ETOT_version3.tar.gz
(50MB, the third version)
(The last update: June 18, 2010, to reduce memory in Hpsi)
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 Pseudopotential Libraries
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 .