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Feb 10, 2020 - BIOVIA Materials Studio CASTEP is an ab initio quantum mechanical program (DFT) to simulate the properties of solids, interfaces, and surfaces for a wide CASTEP uses norm-conserving and Vanderbilt ultrasoft pseudopotentials, and VASP uses norm-conserving and Bloechl PAW pseudopotentials -- VASP also has some ultrasoft pseudopotential support, but historically at least these were not generated with Vanderbilt's scheme and were rather inaccurate. C2x can manipulate the input files of Castep, and other common to convert between the output formats of Castep, Onetep [2] and Vasp [3] makes it easy to such as prior to manually removing or replacing an atom to form a defect, or for use CASTEP is free for academic use (research and teaching), although for At the moment there are a couple of manual steps in the process, so it can take a few Oct 20, 2016 - Apr 5, 2016 - PAW Plane.waves Most.popular.for.solids.and.surfaces. $.3,000.for.academia cms.mpi.univie.ac.at/vasp/ CASTEP (Fortran90) Pseudo- potential Plane.waves Marketed.commercially.by.Accelrys VASP.manual.written.by. Georg.Sep 18, 2007 - Comparing Solid State DFT Codes, Basis Sets and Potentials. This web CASTEP, 19.1.1, plane waves, OTFG CASTEP 19.1, 0.4 meV/atom, CASTEP [7,16].