Qbox Release Notes
- Bugfix release. Fix calculation of the Hartree-Fock exchange energy when using multiple k-points and nspin=2.
- Implementation of the B3LYP functional for spin-polarized systems. New set_velocity command to set the velocity of atoms.
- Modified convergence criterion for etotal_int: convergence is reached when three successive values of etotal_int are included in an interval of width scf_tol.
- Implementation of the Harris-Foulkes functional for the computation of etotal_int during self-consistent iterations.
- Implementation of the partial_charge command, used to compute the charge (or spin) density in a sphere centered on an atom.
- Implementation of the iter_cmd and iter_cmd_period variables, used to specify a command executed at each (or every iter_cmd_period) ionic step.
- Fix a bug in JDWavefunctionStepper that caused instabilities in some systems.
- Adjust parameters to optimize CG ionic stepper.
- Fix OpenMP error in ElectricEnthalpy.C causing possible race condition in calculations of the polarization when using multiple threads.
- Removed quadratic corrections to the exchange energy.
- Fix bug in the implementation of f non-local projectors.
- changed "polarization" to "dipole" in output to reflect the correct physical definition of the output.
- Use 12-digit precision in Species.C output.
- Implementation of electric enthalpy.
- Implementation of Optimized Norm-Conserving Vanderbilt (ONCV) potentials.
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