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POTIM-tag

POTIM= [real]

Default:  
no default, must be set by user if IBRION=0 (MD)
POTIM= 0.5 if IBRION=1,2,3 (relaxation)


In case IBRION=0 (MD) , POTIM specifies the time step in fs. For IBRION=1,2 or 3, POTIM serves as a scaling constant for the forces.

POTIM supplies the time step for an ab-initio molecular dynamics (IBRION=0), and must be entered by the user for all MD simulations.

In addition POTIM severs as a ``scaling constant'' in all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics). Especially the Quasi-Newton algorithm is sensitive to the choice of this parameter (see section IBRION 6.22).



N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at