PEtot's Homepage

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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. 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.

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Download the PEtot Package (source files)

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)

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Explanation of the input/output files

etot.input , atom.config , vwr.atom , kpt.file , symm.file , kpgen.input , moment.input , report , pmatrix , maskr , graph.j

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Pseudopotential Links

J. L. Martins's Norm Conserving Pseudopotential Website                           D. Vanderbilt's Ultrasoft Pseudopotential Website
 
Download the Pseudopotential Libraries

VWR_ALL_ATOM.tar                                    USSP_TXT_ALL.tar

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Download the mask function for nonlocal pseudopotential real space implementation: MASK.tar

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Lin-Wang Wang, linwang@lbl.gov, http://hpcrd.lbl.gov/~linwang, CRD , LBNL .