ONETEP 7.0 Academic Release =========================== 2023.10.13. New features: * Two-point steepest-descent (TPSD) geometry optimizer. Use "geom_method TPSD" to activate. * Calculation of stress and simulation cell relaxation. More at https://docs.onetep.org/stress.html * TD-EMFT (including hybrid functionals) and implicit solvent with EMFT. More at https://docs.onetep.org/EMFT_in_ONETEP.html and https://docs.onetep.org/implicit_solvation_v3.html#fixed-cavity * PBCs now correctly supported in DMA and spherical-wave resolution of identity. * Hartree-Fock exchange and hybrid functionals with PBCs (experimental). Use "hfx_bc O O O" or "hfx_bc P P P" to switch. * PBCs and OBCs correctly supported in vdW corrections. Use "vdw_bc O O O" or "vdw_bc P P P" to switch. * Spin-polarized versions of NLXC/vdwDF functionals. Spin-polarized NLXC+B97M-V. AM05 with spin-polarization. * Grand-canonical Ensemble DFT. More at https://docs.onetep.org/onetep_edft_documentation.html#grand-canonical-ensemble-dft and at https://doi.org/10.1063/5.0056514 * NECS method for charge neutralisation in solvent with electrolyte. More at https://docs.onetep.org/implicit_solvation_v3.html#boltzmann-solvation-solute-with-electrolyte and at https://doi.org/10.1063/5.0021210 * Experimental implementation of GFN0 DFTB (a non-self-consistent method). Energies and forces are expected to work correctly in OBCs and PBCs. Geometry optimisation and molecular dynamics are expected to work. More at https://docs.onetep.org/DFTB.html * Solvation forces now work in the following new scenarios: - In the presence of electrolyte. - In the soft-sphere model. - In PBCs. * The combination of PAW with DFT+U now works correctly. NGWF optimisations converge much better due to correct implementation of augmentation terms. Forces should be improved with correct augmentation of the gradient. An issue affecting DFT+U determination of hubbard-U parameters has been corrected. PAW with DFT+U should now be compatible with all hubbard-related features. * The combination of PAW and EMFT is now available as an experimental feature. Please report any issues found. * Reading of UPF format pseudopotentials. * Performance improvements: - Much faster EDFT calculations (this is on by default, use fast_dense_to_sparse and fast_sparse_to_dense to control). - Calculation of structure factor ~25% faster. - OpenMP in vdw_df_kernel_write. - Kernel sparsity efficiently detected to be 100% in dense systems. * Revised and new tutorials, now at https://tutorials.onetep.org/ * Revised and re-formatted documentation, now at https://docs.onetep.org/ * Under-the-hood changes that should not directly affect users: - Revised SPAM3_EMBED_ARRAY, removal of pub_par, wrappers and interfaces for regions, spins and k-points. - Moved from bitbucket to GitHub. - Full Fortran 2008 compliance (compile with -DF2008 to turn on). - Experimental cmake support (see the config/cmake directory). - More numerically consistent conversion factors and units. - Adjustments to output detail, particularly in geometry optimization. Relevant keywords: geom_output_detail, forces_output_detail. - Many utilities, parameter files and datasets moved to https://github.com/onetep-devel/utils-devel. - Modern Fortran 2008 interface (S1) to MPI in ONETEP and in DL_MG. Compile with -DUSE_MPI_F08 to turn on. Correctly supported only in - Multiple bugfixes: #1906, #1907, #1908, #1909, #1910, #1911, #1912, #1913, #1914, #1915, #1916, #1917, #1918, #1919, #1920, #1921, #1923, #1924, #1925, #1926, #1927, #1928, #1929, #1930, #1931, #1932, #1935, #10, #37, #42. ONETEP 6.0 Academic Release =========================== New features: * The Hartree-Fock exchange (HFx) engine has been rewritten by Jacek Dziedzic. It is now massively parallel and scales well for large numbers of OMP threads. With adequate resources (Ncores ~= Natoms) it is now possible to run hybrid functional calculations for up to ~3000 atoms. Smaller systems (<300 atoms) should see very impressive performance gains. The new approach is characterised by extremely good strong scaling and permits using many more CPU cores than atoms (Ncores ~= 10*Natoms). For more details see the updated documentation on www.onetep.org. * The solvation model has been extended by Arihant Bhandari and Jacek Dziedzic to potentially include electrolyte, modeled as Boltzmann ions (Poisson-Boltzmann solvation). Ionic accessibility is defined using a solute density isosurface combined with radial cutoffs, which prevents the ions from reaching unphysically large concentrations close to the solute. A bespoke technique for keeping the total simulation cell charge-neutral in PBC has been implemented. Corresponding extensions to DL_MG have been implemented by Lucian Anton. For more details see the updated documentation on www.onetep.org. * Speed boost to spectral function projection - should be significantly faster than previously * Several bugfixes, i.a.: EDFT convergence, EDFT restarts, EDA, FOE, LPDOS, augmentation, hash tables, EMFT, RPA TDDFT, 1x1x1 PPDs, memory leaks. ONETEP 5.2 Academic Release =========================== New features: * Embedded Mean Field Theory, Developed by Robert Charlton and Joe Prentice, allows for calculations with "embedded" subregions treated at a different level of theory from the surroundings. * The code for the creation of the metric matrix in the spherical wave basis during a Hartree Fock calculation has been completely re-designed by James Womack so that rather than 3D numerical integrals, it performs 2D analytic, 1D numerical integrals. This should be much faster and much less resource-intensive, and removes one of the bottlenecks preventing widespread use of HFx-including functionals. The other, the poor-scaling of HFx comms, is currently being addressed by Jacek Dziedzic for inclusion in the next release. Distributed multipole analysis (DMA) calculations will also benefit from the acceleration of metric matrix evaluations. * Partial Density of States functionality by Jolyon Aarons and Lucas Verga enables decomposition of eigenstates into their contributions from different sites, different types of orbital, etc. * Electron Localisation Descriptors: Rebecca Clements has implemented the Electron Localisation Function (ELF) and has also added experimental support for the Localised Orbital Locator (LOL). * NEB Functionality has been completed, tested and made much more user-friendly by Kevin Duff. * Improvements to Cutoff Coulomb in the slab geometry by Gabriel Bramley. * Improvements to PAW forces, PAW+LR-TDDFT, treatment of core density in PAW, by Nicholas Hine. * Improvements to Bandstructure Projection - more user-friendly. ONETEP 5.0 Academic Release =========================== New features: * Ensemble DFT calculations now support non-fixed (free) spin, as well as general support for non-integer net spin and non-integer system charge in EDFT. See documentation on edft_spin_fix for more information. * New implementation (not yet extensively validated) of Nudged Elastic Band transition state searching. Beads are calculated in image-parallel and will each produce their own ONETEP output files of the form onetep#.out, onetep#.dkn, etc. Calculation summaries will be written to stdout. * Initial support for meta-GGA XC functionals. Two XC functionals (PKZB and B97M-rV) are available for use in energy, force, bandstructure etc calcalations. This functionality is still under development and is not yet compatible with some other functionality (notably PAW and spin-polarization). Contact James C. Womack if you are interested in testing this new functionality. * Initial support for full periodic boundary condition implicit solvation calculations. Again, this is still under development and has not been well-tested in combination with other functionality (notably PAW and forces). Contact James C. Womack if you are interested in testing this new functionality. * Major release upgrade for the packaged DL_MG multigrid library upgraded (to v2.0). This release features bug fixes, performance improvements and brings the high-order defect correction procedure into the library itself. This latest release of the DL_MG library is described in a recent publication in JCTC (https://doi.org/10.1021/acs.jctc.7b01274). See http://www.dlmg.org for further details on the library. * Preconditioned Geometry Optimization: As a result of an eCSE-funded project to speed up geometry optimisation, we have made available new preconditioning code. See help file in documentation page, and input variables containing "precon", or contact Jolyon Aarons for more info. * Dynamical Mean Field Theory calculations can now be performed, via a new interface with the TOSCAM package. (TOSCAM will be released imminently; contact Cedric Weber for more info on TOSCAM). See input variables containing "dmft" for more info, or contact Edward Linscott. * Improvements to LR-TDDFT, including QNTO functionality by Jian-Hao Li. ONETEP 4.4 Academic Release =========================== New features: * Core loss spectra, particularly Electron Energy Loss Spectra (EELS) but also XAS, may now be predicted as part of a conduction properties calculation. Set cond_calc_eels : T to obtain an elnes_bin file suitable for post-processing with OptaDOS to generate spectra. * Numerous minor tweaks to make conduction NGWF optimisation and LR-TDDFT easier to use and more efficient: Automatic setup of number of conduction states (see documentation for cond_energy_range and cond_energy_gap). New easier-to-read output for LR-TDDFT. LR-TDDFT now compatible with PAW. Spin-polarised systems may be possible but are not yet well-tested so are locked by default - contact Tim Zuehlsdorff for more info if you want to try them. * Angular momentum (and locally) projected density of states, including the calculation of band-centres and generation of OptaDOS input files. * Experimental Fermi Operator Expansion (FOE) functionality, allowing for EDFT calculations without diagonalisation. * Molecular dynamics improvements: The history of DKN/NGWFs (for extrapolation and propagation) is not local to a single calculation but can be saved and used for restarts. Hybrid extended Lagrangian/SCF (EL/SCF) and inertial (iEL/SCF) molecular dynamics propagation schemes are now available for the density kernel and for the NGWFs (latter still in development). The MD module now uses internal velocities instead of atomic velocities, meaning integration is more stable. ONETEP 4.2 Academic Release =========================== New features: * Major improvements to electronic transport functionality, including eigenchannel decomposition and visualisation, an O(N) Green's function method, greatly reduced memory requirements, and many optimisations and improvements. This functionality now scales linearly with system size, and can be as large as 1,000s to 10,000s of atoms. * Time-Dependent DFT without the Tamm-Dancoff approximation (ie full RPA TDDFT) * New Preconditioner for PAW, accelerates convergence greatly * Distributed Multipole Analysis * Improvements to OpenMP Parallelisation Technical Note: * Reading/Writing of NGWF restart files now uses MPI-IO, which requires an MPI library supporting MPI-2.0 or above. Please contact the ODG if you have any problem with this functionality. It can be disabled by adding -DNOMPIIO to your config file. ONETEP 4.0 Academic Release =========================== New features: * OpenMP Parallelisation greatly improved * Time-Dependent DFT in the Linear-Response Formalism * Many changes to solvation functionality including auto-solvation * Extensive improvements to Hartree-Fock exchange calculations, enabling much faster hybrid functional calculations * Projector Augmented Wave formalism completed (can now run with GGAs) * Many other small additions of new functionality ONETEP 3.4 Academic Release =========================== New features: * OpenMP Parallelisation: ONETEP is now a hybrid OpenMP/MPI code! Currently uses environment variables to determine thread count - this will change in future. * New Multigrid functionality DL_MG, which is included by default in the build, allowing Implicit Solvent calculations at a relatively small extra computational cost compared to standard calculations! * Van der Waals Density Functionals, as per the implementation by Roman-Perez and Soler (PRL 2009) of the method of Dion et al. Available flavours at present are: VDWDF, VDWDF2, VDWDFK, OPTPBE, OPTB88. * Transport calculations, in the Greens Function formalism. * Initial version of functionality for metallic systems with no bandgap. ONETEP 3.2 Academic Release =========================== New features: * Calculation of Optical Spectra - works on top of a COND calculation to enable Kohn-Sham level treatment of optical properties * Improvements to pseudoatomic solver - now able to automatically generate multiple-zeta + polarisation basis sets: eg try entering "DZP" in species_atomic_set and -1 in the field for the number of NGWFs in the species block * Many improvements to MD functionality - new thermostates, extrapolation of density matrix, and much more * Natural Bond Orbital population analysis. * Phonon calculation functionality, by finite displacements, plus calculation of thermodynamical quantities. * Many improvements to Kernel DIIS. * Improved parallelisation in sparse algebra and NGWF comms * Numerous minor fixes, improvements, redesigns and other changes. NB: New default values of many input parameters: these will cause small (or sometimes not-so-small!) changes to the results of most simulations: please check carefully to see what has changed and try to ensure you are running with the same parameters before complaining that something is broken! ONETEP 3.0 Academic Release =========================== New features: * Conduction NGWF optimisation. Optimises a new set of NGWFs to describe the unoccupied (or 'conduction') states of a calculation. Set task 'COND' to activate, and see the help file in doc/conduction.tex for more information. * Pseudoatomic Solver. Initialises NGWFs to the orbitals of the pseudoatom corresponding to the pseudopotential used, solved within the same sphere (and with the same cutoff energy). See doc/pseudoatomic_solver.tex for more details. * New options for treatment of electrostatics: Implicit solvation, real-space local pseudopotentials, improvements to Martyna-Tuckerman and Cutoff Coulomb. * New optimisation methods - Kernel DIIS and NGWF DIIS: Kernel DIIS minimises the energy with respect to the density kernel elements using Hamiltonian diagonalisation (this method ensures exact integer occupancies), while NGWF DIIS minimises the energy with respect to the NGWF coefficients. * Updated DFT+U functionality: can now initialise to pseudoatomic orbital projectors (using any negative value of 'Z' in the block hubbard definition). * Communications "groups" defined through comms_group_size to take advantage of shared-memory parallelism. Set this input variable to the size of a shared-memory unit to see improvements in the speed of sparse algebra and whole-cell operations. * Many internal changes, redesigns, optimisations and extensions. For example, the whole-cell grid code can cope with less than one slab per processor (ie some MPI processes hold no slabs). This is best used in combination with comms_group_size > 1 to ensure that such processes are not idle during whole-cell operations. * Initial version of Projector Augmented Wave formalism - contact Nick Hine (ndmh3@cam.ac.uk) before attempting to use this at present.