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.