📄️ Bandsctructure calculation
Bandstructure calculation for Si
📄️ Charge system relaxation calculation
Relaxation for C-doped BN system
📄️ Dimer method to calculate saddle point
H diffusion in a frozen Ir lattice
📄️ HSE Relaxation calculation
HSE Relaxation calculation for GaAs
📄️ HSE bandsctructure calculation
HSE bandstructure calculation for AsGa
📄️ HSE SCF calculation
HSE SCF calculation for GaAs
📄️ Crystal Structure Optimization (only relax atomic position)
RELAXATION calculation for Si, only relax atomic postion
📄️ Crystal Structure Optimization (both atomic position and cell shape)
RELAXATION calculation for graphene, both relax atomic postion and cell shape
📄️ Transition dipole moment calculation exclude local field
Transition dipole moment calculaton in CsPbI3.
📄️ Transition dipole moment calculation include local field
Transition dipole moment calculaton in CsPbI3.
📄️ DOS calculation
DOS calculation for Si
📄️ Ab Initio Molecular Dynamics
Ab Initio Molecular Dynamics calculation for Cu-Au alloy
📄️ NEB (nudged elastic band) calculation
The diffusion barrier for Li on graphene.
📄️ SCF calculation
SCF calculation for Si
📄️ Spin-orbit coupling bandstructure calculation without magnetic moment
Spin-orbit coupling bandstructure calculation without magnetic moment for GaAs
📄️ Spin-orbit coupling with noncollinear magnetization calculation
Spin-orbit coupling with noncollinear magnetization scf calculation for Fe
📄️ Spin-polarized calculation
Spin-polarized calculation for Ni
📄️ DFT+U Calculation
DFT+U calculation for NiO