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Curtin University
GULP

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
Example 63: Example of the calculation of mean-squared displacements for the vibrations of a diatomic molecule
Example 64: Example of the calculation of Grueneisen parameters for MgO with a shell model
Example 65: Example of using the scan_cell option to shear MgO
Example 66: Example of split bond charge EEM and multiple range electronegativity for Li2O using MEAM_2NN_QEq
Example 67: Example of a thermal conductivity calculation for MgO using Alamode-GULP interface to solve BTE
Example 68: Example of the use of finite strain optimisation relative to a reference cell for alumina
Example 69: Example of MD using multiple temperature ramps to anneal a system
Example 70: Example of a calculation using point ion dipolar polarisability without coupling of dipoles