OpenMX 3.9 is released

OpenMX 3.9 is released. It can be downloaded at the following Web page:

The detailed release note and the presentation slide can be found below:

Part of new features

  • Database (2019) of pseudo potentials and pseudo atomic orbitals including their core-excited version used for XPS calculation.
  • Absolute binding energies of core levels: x-ray photoemission spectroscopy (XPS) core level energies
  • Divide-conquer method with localized natural orbitals (DC-LNO) method
  • Optical conductivity and dielectric function
  • Analysis of spin texture at k-space
  • Chern number, Berry curvature, and Z2 invariant
  • Generalized Bloch theory for calculating spin spiral states in a unit cell
  • Improvement of polarization code based on Berry’s phase (polB)
  • Second variational method: Magnetic Anisotropy Energy (MAE)
  • Efficient calculations of exchange coupling parameters
  • Variable-cell structure optimization under a finite pressure with and without constraint
  • More development of the double-counting correction for DFT+U+J method
  • RMM-DIIS mixing for the Kohn-Sham potentials
  • Calculations of work functions
  • Calling OpenMX as library or computational engine from a wrapper program which uses MPI_Comm_spawn.
  • Interface with BoltzTraP
  • Choice of the axis to be treated by ESM method
  • Interface with FermiSurfer

Part of incompatible changes

  • ScaLAPACK and BLACS are required for building openmx
  • The format of the scfout file is changed.