About Socorro

Socorro is a modular, object oriented code for performing self-consistent electronic-structure calculations utilizing the Kohn-Sham formulation of density-functional theory. Calculations are performed using a plane wave basis and either norm-conserving pseudopotentials or projector augmented wave functions. Several exchange-correlation functionals are available for use including the local-density approximation (Perdew-Zunger or Perdew-Wang parameterizations of the Ceperley-Alder QMC correlation results) and the generalized-gradient approximation (PW91, PBE, and BLYP). Both Fourier-space and real-space projectors have been implemented, and a variety of methods are available for relaxing atom positions, optimizing cell parameters, and performing molecular dynamics calculations.

Socorro has been developed by researchers at Sandia National Laboratories, Vanderbilt University, and Wake Forest University, and is released under a GNU General Public License.

Sandia is a Multiprogram Laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract No. DE-AC04-94AL85000.  Privacy and Security Statement


                  

   Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company,
for the United States Department of Energy, under Contract No. DE-AC04-94AL85000.
  
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