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Petot

Author/AffiliationLin-Wang Wang, NERSC/LBNL
Author emailLWWang@lbl.gov
Description of SoftwareThis is a parallel plane wave pseudopotential code for density functional theory electronic structure calculations. It uses distributedreciprocal space parallelization, thus suitable for large system calculations (e.g., hundreds of atoms). It is a standard MPI/Fortran90 code. It includes a norm-conserving pseudopotential generator. It can relax the atomic positions, and do LDA, LSDA, GGA calculations. It has incorporated several algorithms developed by the author for large system calculations (e.g., mask function real space nonlocalpseudopotential, Thomas-Fermi charge mixing, residual minimization scheme).
Submitted2/21/02
Project URLhttp://crd.lbl.gov/linwang/PEtot/PEtot.html
Download software from:http://www.nersc.gov/linwang/PEtot/PAR.ETOT.tar.gz

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