. . . with some help of a (German) friend
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 groundstate.
For a more detailed Introduction read VAMP/VASP the GUIDE (HTML 2.2)
You can also download the postscript file:
, a visualisation utilty for VASP can be found here.is a comprehensive graphical interface and computational environment for VASP. It comprises tools to prepare, perform and monitor VASP calculations and to evaluate and visualize the computed data. GoVASP is exclusively distributed and supported by Windiks Consulting , not by the VASP group in Vienna. Hence, the VASP group in Vienna declines any responsibility for the installation of and any results obtained by using GoVASP. STRender - a java program for 3D visualization of atomic and magnetic structures, isoplanes, STM images is here in the section Downloads.
VASP can also be used within the USPEX code, if one is interested to predict stable cystal structures at any given pressure, given only the chemical composition (or to predict both the stable compositions and structures, given element types). The USPEX code is based on an evolutionary algorithm developed by A.R. Oganov's group and uses VASP for structure relaxations and energy evaluations. firstname.lastname@example.org.
Recent reports on VASP related work for 2002 and 2003.
Most VASP calculations are presently performed on Schrödinger
II, the central PC cluster of the University Vienna.
VAMP/VASP is not public domain - if you are interested in this package please contact Dr. Doris Vogtenhuber Juergen.Hafner@univie.ac.at.
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