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OCEAN v3.2.0

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@jtv3 jtv3 released this 30 Sep 17:40
07cfbf3

v. 3.2.0

Minor features

  1. Updates to the screening defaults. Should still be fast, but closer
    to convergence
  2. Broadening approximation for XAS is no longer the default (column 2) in
    outputs. The unbroadened spectrum (column 3) was already recommmended.
  3. Updates to the Pseudo-Dojo potentials to add in f channels to the
    following elements: Ba, Bi, I, Pb, Po, Rb, Rn, S, Te, Tl, and Xe. This is
    in line with the v0.5 updates. They've been applied to LDA and PBEsol as
    well as PBE.

v. 3.1.3

Bug fixes

  1. Crashing bug in RIXS of 2p when the underlying DFT calc had spin=1
  2. Fixed for ABINIT compatibility
  3. Small fixes for GW corrections

v. 3.1.2

Minor features

  1. Reduction in the memory required for screening calculations. Could be a
    substantial improvement for large systems.

Bug fixes

  1. Small, odd number k-point grids might have had slightly incorrect x-ray
    spectra due to an error in how the k-point sampling was unfolded into a
    supercell.
  2. Gamma-point selection for screening calculations was not being triggered.