OS: Fortran
License: free for academic users, Registration
Methods: MM
Features:
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
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:
zeolites
metal oxides (Bush et al)
metal oxides (Lewis and Catlow)
glasses
metals (Sutton and Chen)
tersoff
garofalini
vashishta
dreiding
streitzmintmire
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
Marvin input (without surface specification)
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)
https://www.ivec.org/gulp/