Overview of GULP capabilities
- System types
- clusters (0-D)
- defects (0-D)
- polymers (1-D)
- line defects (1-D)
- surfaces (2-D)
- slabs (2-D)
- grain boundaries (2-D)
- bulk materials (3-D)
- Energy minimisation
- constant pressure / volume
- shell only relaxations (optical)
- breathing only relaxations
- symmetry adapted relaxation
- unrestrained relaxation
- constraining of internal and cell coordinates
- Newton/Raphson, conjugate gradients or Rational Function Optimisers
- DFP or BFGS updating of the hessian
- automatic scanning of potential energy surfaces
- partial occupancies of sites allowed
- Transition states
- location of n th order stationary points
- mode following
- Crystal properties
- elastic constants
- bulk moduli
- Young's modulus
- Poisson's ratios
- shear moduli
- static dielectric constants
- high frequency dielectric constants
- refractive indices
- piezoelectric constants
- phonon frequencies
- non-analytic correction for gamma point modes
- phonon densities of states
- projected phonon densities of states
- phonon dispersion curves
- Patterson symmetry used in k space
- zero point vibrational energies
- entropy (constant volume)
- heat capacity (constant volume)
- Helmholtz free energy
- electrostatic potential
- electric field
- electric field gradients
- Born effective charges
- frequency dependent dielectric constant tensor
- reflectivity
- mean kinetic energy of phonons
- S and P wave velocities
- group velocities
- Defects
- Mott-Littleton method
- defect energies
- transition states for defect migration
- defect frequencies
- Fitting
- empirical fitting to elastic constants, bulk moduli, static and high frequency dielectric constants, lattice energy, piezoelectric constants, gradients, frequencies, electrostatic potential and structure
- simultaneous relaxation of shell positions and radii during fitting
- relax fitting - fit to displacements rather than to gradients. This also means that the properties of the relax structures are fitted
- fit to multiple structures simultaneously
- vary core/shell charge split
- vary all charges
- fit QM derived energy surfaces to obtain interatomic potentials
- Genetic algorithms for fitting/optimisation
- Molecular dynamics
- NVE, NVT & NPT ensembles
- shell model MD allowed
- extrapolation of shells for adiabatic algorithm
- Libraries of potentials
- option available to have libraries of standard potentials
- libraries available for zeolites and metal oxides
- Shell models
- dipolar
- spherical breathing
- Electronegativity equalisation method
- EEM model to determine charge distributions for silicates and organic systems
- QEq model to determine charge distributions for all elements
- Structure analysis
- bond lengths
- distances
- angles
- torsion angles
- density and cell volume
- Structure manipulation
- construct full cell from asymmetric unit
- create supercells
- File generation for other programs
- XTL files
- CSSR files (for Cerius2)
- Archive files (for Cerius2/InsightII/Materials Studio)
- XR files (for G-VIS)
- FDF files (for SIESTA)
- HIS files (for After)
- FRC files (for QMPOT)
- STR files (for DLV)
- THBREL/THBPHON input (no longer supported)
- Can be linked to other useful software