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New features
- Metadynamics simulation
- Geometry optimization with Quick-min or FIRE method
- LSQ method for accelerating SCC convergence
- Interruption and restarting numerical Hessian calculation
- Numerical gradient calculation
- Treating extended Slater-Koster parameters and f-electrons
- DFTB+U approach for SCC calculation
- Onsite correction for SCC calculation
- D3H5 correction for F element
- MPI-based Broyden charge mixing for reducing memory usage
- Better efficiency of orbitally resolved SCC calculation
- Spline interpolation algorithm for orbitally resolved SCC calculation
Changed default setting
- Threshold for scaling velocities in constant temperature MD simulation
Old: 100 K New: 10000 K
- Step size for numerical differentiation of DFTB parameterized integrals to obtain first and second derivatives
Old: Fixed (0.01 atomic unit) New: Adjustable parameter
- Step size for numerical differentiation of D3 gradient to obtain second derivatives
Old: Fixed (0.0001 atomic unit) New: A djustable parameter
- Reference Hubbard value to identify hydrogen in damped γ-function
Old: Fixed (0.4195 atomic unit) New: A djustable parameter
- No use of disk I/O for storing some intermediate data
Bug fixed
- DFTB3 atom resolved energy
- Zero charge guess for open-shell system
- Hubbard derivative parameter check in orbitally resolved SCC calculation
