Pseudopotentials

Pseudopotentials

• CASTEP uses pseudopotentials to represent the interaction between core and valence electrons.

• CASTEP supports both norm-conserving and Ultrasoft pseudopotentials. Pseudopotentials can be read from file in various formats. CASTEP also has its own built in generator and can compute potentials 'on-the-fly' during a calculation. There is a built in database of well tested potentials. In particular it is possible to generate highly accurate semi-core pseudopotentials which have been used in high pressure studies.

Pseudo and all-electron states computed 'on-the-fly'.

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