JDFTx  1.1.0
Change log

1.1.0 - 2016-04-14 (Site archive)

  • Improved convergence and fixed initialization errors in the SCF version of NonlinearPCM, and included softening of ion packing limit to eliminate NANs
  • Timing information in all iterations (electrons, fluids, geometry etc.), and corresponding support in the plotConvergence script
  • Added command to control whether to use Gummel loop or inner minimization for any fluid type. Correspondingly, energy evaluation in LinearPCM and SaLSA is now strictly variational (rather than generically first-order correct) to support Gummel iteration.
  • Added command to control electrostatic potential output (raw or atom-potential corrected)
  • Automatic initial vacuum electronic solve in fixed-mu fluid claculations remain neutral for consistency
  • Renamed ion dynamics classes (not named specifically Verlet any more), and added confining potential options
  • Added HyperPlane constraint to constrain combined motion of several ions and fixed transformation of linear constraint from lattice coordinates

1.0.0 - 2016-02-05 (Site archive)

First stable release of JDFTx, that marks the transition from SVN to Git code versioning. A detailed change log was unfortunately not maintained prior to this release, but here's a partial list of major developments since the first numbered release:

  • MPI parallelization over k-points for electronic DFT, orientations for classical DFT and angular momenta for SaLSA
  • Vibrations, phonons and improved Wannier support for ab initio tight binding models (including electron-light and electron-phonon coupling)
  • Noncollinear magentism and spin-orbit coupling, including support for DFT+U as well as phonons
  • Support for electronic-SCF and the Davidson eigenvalue solver in addition to the default variational minimize using the Conjugate Gradients algorithm
  • Iterative LCAO initial guess for wavefunctions (essentially a fully self-consistent DFT calculation in the basis of atomic orbitals)
  • Substantial optimization of density augmentation code to speed up ultrafast pseudopotentials, and projector caching to optimize nonlocal potential evaluations
  • Seperate wavefunction and charge density cutoff, with an optionally tighter plane-wave grid for wavefucntion transforms
  • Systematized fluid specification: solvent and ionic fluid components, pcm-variant to control different parametrizations within classes of solvation models.
  • Enhanced Coulomb truncation using double-sized boxes, including for fluids
  • Refactored LinearPCM, NonlinearPCM and SaLSA code to use a common PCM base class
  • Added the CANDLE, SCCS and SGA13 solvation models
  • Polarizability support in Classical DFT fluids
  • Charged-defect energy and slab dielectric function calculations; atom-potential correction for electrostatic potentials
  • Preliminary support for ab initio molecular dynamics
  • Added LibXC 2.0 support for additional exchange-correlation functionals
  • Convenient wildcard pseudopotential specification, support for QE's UPF format and built-in GBRV and SG15 pseudopotential sets
  • Scripts to convert XYZ files to JDFTx geometries, and to visualize JDFTx geometries and outputs via XSF support (XCrysDen, VESTA etc.)
  • Reorganized tutorials, website and documentation, merging them all within Doxygen

0.99.alpha - 2013-03-05

First numbered release of JDFTx: a fully-functional plane-wave electronic DFT code with particular emphasis on solvation models, classical DFT and joint DFT.

Includes full support for GPU computing using CUDA, and efficient parallelization on multiprocessor machines using threads, but no support yet for cluster computing using MPI.