338 Database entries


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OS: Fortran

License: free for academic users, Registration

Methods: MM


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

Mott-Littleton method
defect energies
transition states for defect migration
defect frequencies

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:
metal oxides (Bush et al)
metal oxides (Lewis and Catlow)
metals (Sutton and Chen)
Shell models

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
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)