wiki:ReleaseNotes

Qbox Release Notes

1.63.5

  • Bugfix release. Fix calculation of the Hartree-Fock exchange energy when using multiple k-points and nspin=2.

1.63.4

  • Implementation of the B3LYP functional for spin-polarized systems. New set_velocity command to set the velocity of atoms.

1.63.2

  • 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.

1.63.0

  • Implementation of the Harris-Foulkes functional for the computation of etotal_int during self-consistent iterations.

1.62.7

  • Implementation of the partial_charge command, used to compute the charge (or spin) density in a sphere centered on an atom.

1.62.6

  • 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.

1.62.5

  • 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.

1.62.4

  • Removed quadratic corrections to the exchange energy.

1.62.3

  • Fix bug in the implementation of f non-local projectors.

1.62.2

  • changed "polarization" to "dipole" in output to reflect the correct physical definition of the output.

1.62.1

  • Use 12-digit precision in Species.C output.

1.62.0

  • Implementation of electric enthalpy.

1.61_0

  • Implementation of Optimized Norm-Conserving Vanderbilt (ONCV) potentials.
Last modified at 2016-09-07T00:10:25Z Last modified on 2016-09-07T00:10:25Z