Performance of Parallel VASP Jobs. VASP Flags Affecting Parallel Runtime The primary purpose of the Wolfgang cluster is to run first principles calculations, primarily using the VASP (Vienna Ab-initio Simulation Package) program.
There are many choices that will affect a calculation's runtime which can be made in VASP, so this page attempts to explain them for VASP users. This page only offers a cursory overview of how these options affect the performance on Wolfgang, and is not a replacement for the VASP manual , which should be consulted for more in-depth information about these options. Vasp Tools - Theory - Chem & Biochem - UT Austin. Documentation. Documentation.
VASPTips. The Center conducts theoretical and computational research on the electronic and physical properties of diverse materials systems including metals, semiconductors, and insulators in ordered and disordered states and in alloys and compounds.
Both computational and analytical techniques are used to study the properties of condensed-matter and atomic/molecular systems. Major current research directions include new computational methods, disordered systems, energy storage and generation, thin films, magnetic materials, molecules and clusters, mechanical properties, nanostructures, quantum computing, quantum dots, radiation in matter, superconductivity, and surface science. A wide variety of computational methods are used, including first-principles electronic-structure methods, numerical statistical-mechanical methods, quantum many-body theory, and density-matrix approaches. Download vaspGUI 0.01 Free - Vienna Ab-Initio Simulation Package GUI. VaspGUI is a small, easy to use application specially designed to offer you a GUI front-end and visualization tools for the Vienna Ab-Initio Simulation Package, also know as VASP.
VASP is density functional software which calculates a variety properties of solid state systems. This application offer you the ability to communicate remotely with supercomputer to access files and run VASP. Visualization tools for POSCAR, KPOINTS, DOSCAR, EIGENVAL, and more. VASP Group, Theoretical Physics Department, Vienna.