Background
Currently, ABACUS ONLY supports norm-conserving pseudopotentials, which sometimes cannot meet specific needs.
For example, NCPP of high Z elements are often absent, and the computational cost is higher than that of USPP.
Describe the solution you'd like
I will implement the calculations using ultrasoft pseudopotentials based on PW basis sets.
In current stages, ONLY nspin =1 and 2 are supported, and only the CG method is used.
In terms of exchange-correlation functionals, LDA and GGA are supported.
Task list only for developers
Notice Possible Changes of Behavior (Reminder only for developers)
No response
Notice any changes of core modules (Reminder only for developers)
No response
Notice Possible Changes of Core Modules (Reminder only for developers)
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
Background
Currently, ABACUS ONLY supports norm-conserving pseudopotentials, which sometimes cannot meet specific needs.
For example, NCPP of high Z elements are often absent, and the computational cost is higher than that of USPP.
Describe the solution you'd like
I will implement the calculations using ultrasoft pseudopotentials based on PW basis sets.
In current stages, ONLY
nspin=1 and 2 are supported, and only the CG method is used.In terms of exchange-correlation functionals, LDA and GGA are supported.
Task list only for developers
Notice Possible Changes of Behavior (Reminder only for developers)
No response
Notice any changes of core modules (Reminder only for developers)
No response
Notice Possible Changes of Core Modules (Reminder only for developers)
No response
Additional Context
No response
Task list for Issue attackers (only for developers)