PEtot's Homepage

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.

Download the PEtot Package (source files)

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)

• History and features of PEtot
   
• How to run PEtot
   
• Basic concepts for DFT calculations
   
• Basic program flowing chart
   
• Basic concepts for plane wave pseudopotential calculations
   
• Basic schemes for plane wave parallelization
   
• Basic concepts for k-points and symmetry
   
• Help page and reported bugs/problems
   
• An example of running PEtot

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

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 .