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Advanced MD techniques.

IMPORTANT NOTE: The simulation methods described in this section are included in VASP as of version 5.2.12, and require VASP to be compiled with the cpp flag -Dtbdyn that should be included in the corresponding line of makefile, as for instance in the following example:

CPP     = $(CPP_) -DHOST=\"IFC9_fftw\" \
          -Dkind8 -DNGXhalf  -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc  \
          -Dtbdyn

Note that this option replaces the standard MD routines implented in VASP. All simulation methods described below are implemented for a canonical ensemble, hence no lattice dynamics is currently available. Note also that these methods are still under development and should be considered as experimental features of VASP. These features are expected to be stable, but they have not been widely applied and tested. Any comments, suggestions and bug reports should be addressed to Tomáš Bucko (tomas.bucko@univie.ac.at).



Subsections

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