# 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