gulp使用方法.pptVIP

GULP使用方法 几个文档： GULP3.1_manual.pdf gulp.pdf help.txt 例子：README 势参数网站：http://www.ucl.ac.uk/klmc/Potentials/ example1 Shell model optimisation and property calculation for alumina example2 Simultaneous fit to the quartz structure with a shell model example3 Calculation of the charges and electrostatic site potentials for quartz example4 Simultaneous fit to La2O3 using the C6 Ewald sum to converge the VDW terms example5 Calculation of a phonon dispersion curve for MgO example6 Defect calculation with Li substituting for Mg in MgO example7a Location of the transition state for Mg to migrate to a Mg vacancy in MgO using transition state search example7a Location of the transition state for Mg to migrate to a Mg vacancy in MgO using symmetry constraint example8 Optimisation of a molecular anion containing solid and molecular vacancy defect example9 Breathing shell fit to MgO followed by optimisation in the same run example10 Optimisation of a molecular crystalline material - urea example11 Use of the translate option to scan a potential energy surface example12 Optimisation of 2 structures for silica in the same input file example13 Use a library file to supply the potentials for an optimisation run example14 Example of a relaxed fit to the quartz structure and properties example15 Rigid ion molecular dynamics on a supercell of MgO in the NVE ensemble example16 Shell model molecular dynamics for quartz in the NPT ensemble example17 Embedded atom method optimisation and phonon calculation for FCC Nickel example18 NVT molecular dynamics for shell model MgO example19 Shell model molecular dynamics with finite mass for SiO2 in NPT ensemble example20 Shell model molecular dynamics with the adiabatic approach for SiO2 example21 Charged defect in a periodic cell with a neutralising background example22 Fitting of a potential energy surface for urea example23 Calculation of the cost function used in genetic algorithms for a structure example24 Search for a structure us