Commit 03d735f9 authored by Alberto Garcia's avatar Alberto Garcia Committed by Alberto
Browse files

Rename ChangeLog.md to ReleaseNotes.md and remove old-style file

The old RELEASE_NOTES file has been phased out in favor of the
ReleaseNotes.md file (renamed from ChangeLog.md).

In this way we can have a single file, with a more appropriate name,
to record changes in the context of different releases.
parents 9f08867d 2a18ac36
*******
** NOTE
**
** The contents of this file are being progressively put in
** Docs/ChangeLog.md
**
*******
###############################
# #
# SIESTA #
# 4.1 #
# #
###############################
Release notes for siesta 4.1 version
--- Default changes:
TranSiesta/TBtrans eta values are now default to 1meV
TranSiesta equilibrium contours now default to using the "right" scheme
Maximum l for KB projectors is now automatically set to the highest l
in the PS file. This may result in slight changes.
Stress-tensor-voigt is now printing in the correct Voigt representation.
prior versions of Siesta did not follow Voigt representation.
Please see manual entry MD.RemoveIntramolecularPressure for a description.
--- Siesta is now developed on the GitLab platform: www.gitlab.com/siesta-project/siesta
Siesta's orphan packages are developed here: www.gitlab.com/siesta-project
--- Enabled dipole correction calculation from the Hartree potential in the vacuum region
See entry Slab.DipoleCorrection for additional information.
--- Removed a small memory leak (from siesta_init)
--- Enabled parallel-over-k for NC/SOC calculations
--- Fixed bug for writing eigenvalues when NumberOfOrbitals was used (together with NC/SOC)
--- Fixed printing Voronoi and Hirshfeld charges if user requsted LDOS calculations
--- Fixed cell transpose when using socket calculations (only important for skewed cells)
--- Added citation information to output (end of run)
--- Allowed Mesh.Sizes as list input so users can specify their own Mesh size
--- Fixed *.nc writes, fixes lp:1810279.
--- Fixes polarization issue with Bessel orbitals
--- Removed BSC_CELLXC since the BSC distribution could result in better
performance. It is now part of the SiestaXC code.
--- Lots of updates for documentation
--- Precision problem in the vibra utility is fixed, lp:1816719
--- Added wavefunction tools for spin-orbit calculations.
Now denchar and stm utilities can process spin-orbit output.
--- Removed *ALL* OMP collapse statements, Intel 2019 is buggy.
--- TranSiesta/TBtrans changes:
-- Much more efficient dq implementation for fixing charge fluctuations
-- Fixed TBtrans calculations with spin-flags (i.e. TB-only)
-- Allow E-field for 1-electrode calculations, this allows 1-electrode
capacitor setups
-- Fixed bug in voltage potential which was severe for capacitor like setups.
It also changes regular TS runs.
-- Added TSFA[C] files which show forces on atoms in the device region
-- Added TS-only energies, that is energies calculated from DM/H are
now only using the updated elements of the respective regions.
-- Fixed a bug in TBtrans when piping input
-- Much faster Bloch expansions in transiesta/tbtrans calculations
Using tiling will now result in extremely fast self-energy calculations
-- Allowed complex contours in tbtrans calculations via negative eta values
and user defined energy contours, the precision of outputted contours
is also increased to the maximum field width.
-- Changed Eta defaults in electrodes
-- Enabled usage of external truly infinite electrodes (real-space self-energies)
-- Fixed contour file output which is now usable for various post-processing
utilities.
-- Fixed tbtrans command line arguments, lp:1829974
-- Added delta-Ef to the electrode block to specify off-set in electrodes.
Mainly useful for semi-conducting electrodes.
-- Added separate energies for NEGF calculation, now the TranSiesta energies
are more divided and should be more comperable since they are calculated
on the updated sub-set.
#BETA#BETA#BETA#BETA#BETA#BETA#
B B
E SIESTA E
# 4.1 #
T b-4 T
A A
#BETA#BETA#BETA#BETA#BETA#BETA#
Release notes for siesta 4.1-b4 beta version
--- Default changes:
MeshCutoff has been increased to 300 Ry (from 100)
MaxSCFIterations has been increased to 1000 (from 50)
SCFMustConverge is now default true (from false)
--- Added developer documentation found in Docs/developer
Both ford (preferred) and Doxygen may be used
--- Generally increased precision in many output files
--- Lots of fixes and updates for the Lua/flook interaction
--- Auxiliary supercell handling when reading DM matrices:
Siesta can now read and convert nearly *any* DM matrix and make it
match the used sparse pattern.
--- Fixed minor inconsistencies when handling Bessel basis
--- Updated all diagonalization routines
- ELPA and MRRR for k-point sampling.
- Less memory usage
--- Fixed bug on reading *.ion* files (lp:1751723)
--- Updated internal integration table sizes (slightly increased precision)
--- PDOS files now also contain the fermi-level such that tools may easily
align the energy to 0.
--- Added more digits to dDmax which may be relevant when performing
Spin-Orbit/Non-Collinear calculations.
--- Fixed bug related to writing out non-collinear spin eigenvalues,
and also for spin-orbit. (lp:1708634)
--- Fixed parallel PDOS calculations of non-colinear and spin-orbit.
(lp:1718162)
--- Added calculated charges to the Lua interface (check the charges
while running).
--- Fixed lots of compilation issues related to the utilities
(lp:1712317, lp:1712319, lp:1711850)
--- Fix for reading a ghost basis (lp:1736455, lp:1738425)
--- Fix when fdf-input lines are too long. Instead of discarding the
remaining line, fdf now "dies" to inform users of possible erroneous
input. (lp:1728281)
--- Fixed Monkhorst-Pack displacements when the displacement was larger
than 1 (lp:1721479)
--- Fix for possible heap allocated arrays (Intel compilers) (lp:1704370)
--- Ensured many files to be closed properly at the end of the runs.
--- Added basic compiler information to the siesta/transiesta/tbtrans
header (compiler output)
--- Performing SOC calculations does not not require all species
to have SOC contributions.
--- TranSiesta / TBtrans changes:
-- Disk-space reduction when mixing non-periodic and periodic electrodes
-- Now tiling is also enabled for Bloch expansions. This is actually faster
than repetitions, so users should prefer tiling the electrodes
-- TranSiesta is now intrinsic to the Siesta executable. An
electrode should now be calculated using 'siesta --electrode'
The TranSiesta executable still exists but is nothing but 'siesta --electrode'
-- Many bug-fixes related to pivoting tables; this should only
change the effective BTD matrices, and has no relevance to the
accuracy of the calculations
-- Huge performance increase in TBtrans in many different parts of the code
-- Bug-fix for out-of-core calculations for spin-polarized TBT.Spin 2 calculations
-- Fixed the default 2-terminal Poisson ramp. The ramp is now
defaulted to be positioned in the central region.
TS.Poisson ramp-central
-- Small memory reduction by de-allocating unused siesta memory when
entering transiesta.
-- Fixed the box Poisson for N-electrode calculations when using
skewed electrodes. Thanks to Azar Ostovan and Thomas Frederiksen.
-- Fixed tbtrans setup for bias-window-only calculations. Now the contours
are correctly interpreted.
-- Fixed tbtrans AVCEIG output.
-- Change TBtrans DOS output such that there is no normalization
-- Enabled tbtrans 1-orbital calculations in the BTD matrices.
-- Fixed sign-convention changes in orbital-currents. Now they are
checked and works together with sisl (>0.9).
-- Allowed external GF files for the self-energies. This is mainly beneficial
for TBtrans as we can add external electrodes *anywhere* in the device.
Say Buttiker-probes.
-- Bugfix when the left electrode was set to -|V|/2 (the default |V|/2 is
unaffected).
-- Added much more output to the TBT*.nc files; electrode information is now
complete, and also the BTD matrices are written.
-- Enabled tbtrans -fdf TBT.Analyze which runs all pivoting schemes, this
may be very beneficial to run with tbtrans before performing calculations.
Choosing the correct pivoting scheme can be really important!
-- Enabled output file on tbtrans command line:
tbtrans --out TBT.out RUN.fdf
is (more or less) equivalent to:
tbtrans RUN.fdf > TBT.out
-- Made Fermi charge correction more aggressive for faster convergence.
-- TBtrans can now calculate DM, COOP and COHP curves. They are calculated
in the supercell picture and can thus be analyzed cross-boundary as well.
They are calculated both from the Green function and the spectral function.
The coming >0.9.3 release of sisl will enable this analysis.
-- Fixed TBtrans DOS (Green) calculations when performing k-point calculations. There
can be small differences when comparing Green function DOS between this version
and prior versions. The bug is only present when time-reversal-symmetry is applied.
#BETA#BETA#BETA#BETA#BETA#BETA#
B B
E SIESTA E
# 4.1 #
T b-3 T
A A
#BETA#BETA#BETA#BETA#BETA#BETA#
Release notes for siesta 4.1-b3 beta version
--- Manual greatly overhauled and updated in various parts
--- Fixed DOS and PDOS for non-colinear and spin-orbit
--- Fixed bug when printing initial spin-configuration
--- Enabled restarting calculations with different spin-configurations,
i.e. one may go from an unpolarized calculation to a polarized, or
from a polarized to an unpolarized (also non-colinear and spin-orbit).
--- Lots of bug-fixes for transiesta and tbtrans
--- Bug-fix for spin-orbit coupling normalization
--- Fixed minor memory leaks
--- Many improvements for Lua enabled runs
--- Added installation scripts of
netcdf/hdf5/zlib/flook
--- Fixes to the <>.nc file for high spin configuration >= non-colinear
#BETA#BETA#BETA#BETA#BETA#BETA#
B B
E SIESTA E
# 4.1 #
T b-2 T
A A
#BETA#BETA#BETA#BETA#BETA#BETA#
Release notes for siesta 4.1-b2 beta version
--- The configure script has been removed.
Its use was discouraged and would often yield erroneous
arch.make files.
To circumvent any confusions it has been obsoleted until
further notice.
* Instead of the configure script two default arch.make files
now exist in the Obj directory.
gfortran.make
intel.make
which should be guidelines for creating ones own arch.make file.
--- Several bug-fixes which was reported for the b1 release has been
resolved.
#BETA#BETA#BETA#BETA#BETA#BETA#
B B
E SIESTA E
# 4.1 #
T b-1 T
A A
#BETA#BETA#BETA#BETA#BETA#BETA#
Release notes for siesta 4.1-b2 beta version
(This is also known as the MaX R1 release)
Please see the Manual for full details
*** Backward-compatibility issues:
* The mixing routines have completely changed, hence the same
convergence path cannot be expected. This, unfortunately, makes
comparison difficult with prior versions. However, the final
converged system should be transferable.
* SIESTA now defaults to mixing the Hamiltonian instead of the
density matrix. To revert to density-matrix mixing, use
"SCF.Mix DM". The option to mix after the initial scf step is now
'on' by default.
* SIESTA now defaults to monitoring convergence for both the
density matrix AND the Hamiltonian. To revert to only density
matrix convergence, use: "SCF.Converge.H false"
* A major number of fdf-flags concerning mixing
parameters have changed to a more consistent naming scheme.
However, all previous flags are still in effect but the newer
flags have precedence. The previous flags are the default values
for the newer flag-names.
* Two additional files are created:
H_DMGEN and
H_MIXED
these contain the Hamiltonian at various stages through the SCF.
Currently they are intended for developers and may be removed in
the final 4.1 release.
You may delete these without problems.
*** New features
-- LDA+U (Javier Junquera)
* Full incorporation of the LDA+U implementation in SIESTA
* Two different LDA+U projectors available
* Estimate the best U according to: Cococcioni and Gironcoli in PRB, 2005
-- Spin-Orbit coupling (Ramon Cuadrado)
* On-site approximation for spin-orbit-coupling matrix elements.
-- MRRR method for diagonalization (Alberto Garcia)
* This will typically be faster than divide-and-conquer algorithm
and may be the future default. For Gamma-point calculations.
-- ELPA method for diagonalization (Alberto Garcia)
* This provides better scalability compared to ScaLAPACK for large
# of processors. For Gamma-point calculations.
-- Added interface to the PEXSI library for calculating the density
matrix, DOS, and LDOS (Alberto Garcia)
* This library provides massive parallelism and better
scalability, but should only be used for very large systems.
-- SIESTA is now hybrid-parallelised (Nick R. Papior)
* One may compile Siesta/Transiesta in serial, OpenMP, MPI, or
MPI+OpenMP mode.
-- Re-write of non-equilibrium Green function code (Nick R. Papior)
* N>=1 terminal support in transiesta
* Improved convergence
* Different ways of handling charge-reductions in SCF
* All electrodes have settings _per electrode_ for full customization
* Greatly reduced memory usage
* Skewed axis are enabled for further reduction of complex systems
* Implemented MUMPS method for inversion
* Implemented LAPACK for inversion
* Implemented BTD method for inversion (extremely fast)
* Fully OpenMP threaded
* Start directly from transiesta enabled
* Temperature gradients as non-equilibrium a possibility
-- Complete rewrite of tbtrans utility (Nick R. Papior)
* Made tbtrans a stand-alone utility for user-defined tight-binding method
* EXTREME SCALE version (BTD-only)
- Memory consumption _only_ dependent on "device" region
* N>=1 electrode support
* Region projections for transmission through "eigenstates"
* Custom change of the self-energies
* k -> k' transmissions
* Interpolation of bias Hamiltonians
* Bond-currents
* Fully OpenMP threaded and/or MPI parallelized
* DOS and bulk transmission for electrodes
* Gf-DOS/spectral-DOS for device region
-- Mixing routines rewritten (Nick R. Papior)
* New mixing schemes Pulay (Guarenteed Reduction)
* Custom mixing restart options (full user customizability)
-- Added more constraints (Nick R. Papior)
* Constraints are verbose and many new ways of using constraints exists
-- NetCDF4 file format for siesta -> parallel IO (Nick R. Papior)
* Provides a standard intrinsically grouped file for retaining
nearly all siesta related information in one file.
-- Enabled convergence control of density-, energy density matrices,
Hamiltonian and energy.
-- LUA scripting in siesta (Nick R. Papior)
* This is an experimental feature
-- Gate calculations (Nick R. Papior)
* Charge and Hartree gate
-- Utilities (Nick R. Papior)
* All make-files are now prepared to enable parallel builds
- this makes compilation *MUCH* faster. For example:
make -j4
will compile using 4 cores.
* Grimme utility
- easy creation of FDF block for Grimme parameters
* SpPivot, pivot sparsity pattern using several different routines
* TS/** different utilities related to transiesta
An overview changelog for Siesta.
# Release Notes for Siesta
This file contains, in an expanded ChangeLog style, notes
regarding the evolution of the Siesta code. The changes are
grouped under headings representing past (and upcoming) releases.
# 4.1.X versions
## 4.1 (2020- ) FUTURE Feature release
## 4.1 (2021- ) FUTURE Feature release
### Backward compatibility issues
......@@ -446,10 +450,13 @@ Please see the Manual for full details
# 4.0.X versions
## 4.0.3 (2020- ) FUTURE Bug fix release
## 4.0.3 (2021- ) FUTURE Bug fix release
### Changes
* Remove some more memory leaks when using k-point sampling.
* Fix for honoring the 'gen_zval' field in psf files
* Removed some minor memory leaks in mesh-subs
......
v4.1-b4-175
v4.1-b4-351
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment