Siesta 4.1-b4
Bug fixes for the 4.1 beta release series.
NOTE: This release series is still a beta release. For production runs please use 4.0.2.
Milestone information
- Active:
- No. Drivers cannot target bugs and blueprints to this milestone.
Activities
- Assigned to you:
- No blueprints or bugs assigned to you.
- Assignees:
- 1 Bhumi A. Baraiya, 13 Nick Papior
- Blueprints:
- No blueprints are targeted to this milestone.
- Bugs:
- 15 Fix Released
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Release notes
Please note these BACKWARD COMPATIBILITY ISSUES:
* This release increases the size of the internal tables for two-center integrals used in
some matrix element calculations. This means that calculations are slightly more heavy,
but the accuracy is also superior. One can regain the *old* less accurate behaviour by
setting Compat.Matel.NRTAB to true in the fdf input file
(this is ONLY recommended for testing purposes).
* The default values for the MeshCutoff,
the maximum number of scf iterations,
and the variable SCFMustConverge have changed.
The list of changes over 4.1-b3 follows.
* Default changes:
MeshCutoff has been increased to 300 Ry (from 100)
MaxSCFItera
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-
* 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/
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-
