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#BETA#BETA#BETA#BETA#BETA#BETA#
B B
E SIESTA E
# X.Y #
T Z T
A A
#BETA#BETA#BETA#BETA#BETA#BETA#
Release notes for next Siesta
*** Backward-compatibility issues
* The transiesta executable has been deprecated. Please use
siesta --electrode
for electrode calculations. For regular transiesta runs, there
is no need for the specific executable. Details were given in the
4.1-b4 release.
*** New features
- Enabled custom k-points in PDOS and SCF calculations.
- Added the CheSS solver as a new solution method. This is
a linear scaling solver which calculates the density matrix and the
energy density matrix.
- Added the Cold-smearing method for zero-temperature limit
with smearing.
- TDDFT implemented by R. Ullah via older code from
D. Sanchez-Portal.
#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-b1 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.
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