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MINI (Geometry minimization)

This program is usually called from the script min_lapw and performs movements of the atomic positions according to the calculated forces. It generates a new case.struct file which can be used in the next geometry/time step. Depending on the input options mini helps to find the equillibrium positions of the atoms (using a damped Newton dynamics or a Broyden-Fletcher-Goldfarb-Shanno (BFGS) variable metric method) (see Kohler et al. 1996) or performs a molecular dynamics simulation. The forces are read from a file case.finM, while the ``history'' of the geometry optimization or MD is stored in case.tmpM

Note: We also tried several charge density extrapolation schemes, so that the new scf-run can be performed with a better starting density. However, they are currently not activated.



 


2000-04-11