PW_DFT

DFT calculation using plane waves basis can be set in this section. The backend called SIRIUS, computes the basic properties of the system, such as ground state, forces and stresses tensors which can be used by cp2k afterwards. The engine has all these features build-in, support of pseudo-potentials and full-potentials, spin-orbit coupling, collinear and non collinear magnetism, Hubbard correction, all exchange functionals supported by libxc and Van der Waals corrections (libvdwxc). [Edit on GitHub]

Subsections

• CONTROL
• ITERATIVE_SOLVER
• MIXER
• PARAMETERS
• PRINT
• SETTINGS

Keywords

• IGNORE_CONVERGENCE_FAILURE

Keyword descriptions

IGNORE_CONVERGENCE_FAILURE: logical = F

Lone keyword: T

when set to true, calculation will continue irrespectively of the convergence status of SIRIUS [Edit on GitHub]