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VASP
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[[Category:Software]]
;Description: VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous ground state.
; Versions
; Modulefile: <code>vasp</code>
; Documentation
: [http://www.vasp.at VASP homepage]
: <code>$VASP/vasp.pdf</code>
; Pseudo-potentials
; vdW-DF kernel
:The pre-calculated kernel for the vdW-DF functional distributed with VASP5 is located here <code>$VASP/vdw_kernel.bindat</code>.
; Executables