Information about available modules is found by the command modules avail. The various potentials can be found in the directory $POTENTIALS. The vasp modules sets PATH, LIB and POTENTIALS environment variables.
This is the VTST addition for vasp from Texas and others. In addition a special extended versions of vasp are installed. Scalapack, FFT (fftw interfaces) and BLAS from MKL are used. The standard version is compiled usign Intel ifort compiler and the standard setting suggested by the developers. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. Using modified Becke-Johnson LDA, and analyze optical functions and color spaces in MedeA.The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. Using MedeA VASP to calculate the color of cadmium selenide and cadmium sulfide Add the effect of electron phonon coupling by using the Zacharias-Giustino one-shot displacement pattern method and study the change of the band gap as a function of temperature. Learn how modified Becke-Johnson LDA improves upon a DFT functional in predicting the band structure. See how the level of theory influences the accuracy of the calculated heats of formation.Īccurately calculating the GaAs band gap. Starting with the workhorse PBE DFT functional the level of theory is increased to meta-GGAs, until the highest level of theory, the ACFDT random phase approximation method, is reached. In this hands-on training session, Dr. David Reith will demonstrate the intuitive graphical user interface for running advanced ab-initio simulations by:Ĭalculating the heats of formation of silicon-carbide with various functionals. MedeA VASP offers a straight forward way to set up and run multi-step ab initio calculation protocols using the Vienna Ab-initio Simulation Package (VASP), the world's leading first-principles solid state electronic structure program for solids, surfaces, and interfaces.
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