GULP

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Contents Introduction & background Overview of program Introduction Methods Coulomb interaction Dispersion interactions Two-body short-range interactions Polarisability Radial interactions Three-body interactions Four-body interactions Many-body interactions One-body interactions Potential truncation Partial occupancy Structural optimisation Genetic algorithms Calculation of bulk properties Calculation of surface properties Free energy minimisation Monte Carlo Defect calculations Derivation of interatomic potentials Calculation of derivatives Crystal symmetry Code details Results Mechanical properties Born effective charges Frequency-dependent optical properties Surface calculations Bond-order potentials Further background Phonons Free energies Defects Fitting Genetic algorithms Getting started Running GULP Getting on-line help Example input files Guide to input Format of input files Atom names Input of structures Species / libraries Input of potentials Defects Restarting jobs Memory management Summary of keywords Guide to output Main output Files for graphical display Input files for other programs Temporary files Guide to installation Bibliography