Atomic and electronic structures can be displayed as well as dynamic properties such as total energy, force, volume, and pressure for each ionic step. For the optimization part, any structure displayed by GDIS can now be the starting point for VASP calculations, with support for its most commonly used parameters. This involved, for the latter, not only setting up a CSP calculation with complete support for the latest version of USPEX, but also displaying the many structure results by linking each structure geometry and its energy via interactive graphics.
The aim of this integration is to provide users with a unique and simple interface through which most of the steps of a typical crystal optimization or prediction work. The only restriction is the number of users in your research group who can use VASP.A popular first principles simulation code, the Vienna Ab initio Simulation Package (VASP), and a crystal structure prediction (CSP) package, the Universal Structure Predictor: Evolutionary Xtallography (USPEX) have been integrated into the GDIS visualization software. VASP provides a liberal license that allows the licensee to install and use VASP on any computers including off campus resources such as XSEDE or DOE supercomputers that you have access. LTS or any College or Department within Lehigh University cannot purchase a VASP license. If you need to use VASP, you need to purchase your own license for your research group. The version of VASP installed on Sol is licensed to Ganesh Balasubramanian (Mechanical Engg), Chinedu Ekuma (Physics), Lisa Fredin (Chemistry) and Srinivas Rangarajan (Chemical Engg) and is available to members of their research group. VASP is licensed to individual research groups with a maximum of 6 users allowed per license. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g.
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