# GULP Examples

A series of example inputs and outputs are provided with the program to ensure that it has been installed correctly and to give examples of some of the core functionality of the code. To download a gzipped tar file of either the inputs or outputs please select the appropriate item:

- Example 1: Shell model optimisation and property calculation for alumina
- Example 2: Simultaneous fit to the quartz structure with a shell model
- Example 3: Calculation of the charges and electrostatic site potentials for quartz
- Example 4: Simultaneous fit to La2O3 using the C6 Ewald sum to converge the VDW terms
- Example 5: Calculation of a phonon dispersion curve for MgO
- Example 6: Defect calculation with Li substituting for Mg in MgO
- Example 7: Location of the transition state for Mg to migrate to a Mg vacancy in MgO using transition state search
- Example 8: Optimisation of a molecular anion containing solid and molecular vacancy defect
- Example 9: Breathing shell fit to MgO followed by optimisation in the same run
- Example 10: Optimisation of a molecular crystalline material - urea
- Example 11: Use of the translate option to scan a potential energy surface
- Example 12: Optimisation of 2 structures for silica in the same input file
- Example 13: Use a library file to supply the potentials for an optimisation run
- Example 14: Example of a relaxed fit to the quartz structure and properties
- Example 15: Rigid ion molecular dynamics on a supercell of MgO in the NVE ensemble
- Example 16: Shell model molecular dynamics for quartz in the NPT ensemble
- Example 17: Embedded atom method optimisation and phonon calculation for FCC Nickel
- Example 18: NVT molecular dynamics for shell model MgO
- Example 19: Shell model molecular dynamics with finite mass for SiO2 in NPT ensemble
- Example 20: Shell model molecular dynamics with the adiabatic approach for SiO2
- Example 21: Charged defect in a periodic cell with a neutralising background
- Example 22: Fitting of a potential energy surface for urea
- Example 23: Calculation of the cost function used in genetic algorithms for a structure
- Example 24: Search for a structure using genetic algorithms and the cost function - note unsuccessful at the moment!!!
- Example 25: Free energy minimisation of quartz at 300 K in the ZSISA approximation
- Example 26: Using the "ditto" option to run the same structure at 3 pressures in the same file
- Example 27: Interface calculation in which a rigid block of MgO is optimised over the 001 surface of MgO
- Example 28: Tersoff model calculation on bulk silicon followed by a vacancy defect calculation
- Example 29: Streitz-Mintmire model calculation on bulk alumina
- Example 30: REBO model calculation for a diamond surface
- Example 31: Constant pressure optimisation of a corundum slab with a 2-D phonon calculation
- Example 32: 1-D calculation on MgO using manual specification of flags and the switch minimiser option
- Example 33: Grand Canonical Monte Carlo for a single species being introducted into a box
- Example 34: Grand Canonical Monte Carlo for a rigid molecule being introducted into a box
- Example 35: Voter-Chen EAM for Ag
- Example 36: Frequency dependent property calculation for quartz
- Example 37: SiH4 molecule using the Smith and Dyson REBO 1 model
- Example 38: Electric field applied to a slab from example31
- Example 39: Glue potential for Au with print out of EAM atomic densities and energy contributions
- Example 40: Simple example of 3coulomb potential for a water molecule for validation
- Example 41: Force calculation for a urea molecule in the presence of a continuum solvent model with qsas keyword
- Example 42: Optimisation of the (001) surface of urea in the presence of a continuum solvent model
- Example 43: Example of PDF calculation for MgO - phonons less than wmax
- Example 44: Example of PDF calculation for MgO - full phonon range
- Example 45: Example of PDF calculation for MgO - phonons greater than wmin
- Example 46: Example of PDF calculation for (Ca,Sr)TiO3
- Example 47: Example of Eckart keyword for removing rotation/translation from molecular vibrations
- Example 48: Fitting of vibration modes using specific eigenvectors for a water molecule
- Example 49: UFF input file with manual specification of bonds for meta-xylene
- Example 50: Example of Dreiding input
- Example 51: Example of a thermal conductivity calculation for Allen-Feldman diffusons in amorphous silicon using input B/v_s
- Example 52: Example of a thermal conductivity calculation, as per example51 but with estimated B and v_s from properties
- Example 53: Example of a calculation of the Raman intensities for quartz
- Example 54: Simple example of how to use ReaxFF for an ethene molecule
- Example 55: Example of MEAM-2NN calculation for FCC Cu metal
- Example 56: Example of an input for the ZBL potential that uses default parameters
- Example 57: Example of a Hessian calculation for Tersoff ZRL. Geometry is chosen so that the coordination term is non-zero
- Example 58: As per example57 except using finite differences to compute a numerical Hessian matrix for validation
- Example 59: Example of the use of the mcswap option for exchanging Si and Ge in a zeolite
- Example 60: Example of the use of multiple mcswap options for exchanging Si/Ge and O/S in a hypothetical zeolite
- Example 61: Example of harmonic estimate for energy of relaxation
- Example 62: Example of a phonon calculation using force constant supercell computed for a supercell of urea