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Search results with tag "Pseudopotentials"
Optimisation of Basis Sets and Pseudopotentials - CP2K
www.cp2k.org9 Basis set for GPW calculations ¾MOLOPT basis sets: basis sets optimised from molecular calculations, see ‘BASIS_MOLOPT’ ¾‘DZVP-MOLOPT-SR-GTH’ for solids (‘SR’ denotes shorter range, i.e. less and thus less diffuse primitives) ¾always check the basis set convergence (DZVP/TZVP/…) ¾do not use SZV for production run ¾more basis sets for GTH pseudos can …
Pseudopotentials (Part II) and PAW - VASP
www.vasp.atPseudopotentials (Part II) and PAW Georg KRESSE Institut fur¨ Materialphysik and Center for Computational Materials Science Universitat¨ Wien, Sensengasse 8, …