At the moment each group can only contain one type of PP, despite that the CastepCalculation can handle a mixture of pseudopotentials types. The limitation can be lifted by creating a unified pseudopotential upload interface at the Data object level. A new type string may be created for this kind of mixed pseudopotential families.
At the moment each group can only contain one type of PP, despite that the
CastepCalculation
can handle a mixture of pseudopotentials types. The limitation can be lifted by creating a unified pseudopotential upload interface at theData
object level. A new type string may be created for this kind of mixed pseudopotential families.