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- Committer: Nick Papior
- Date: 2018-10-23 09:46:30 UTC
- mfrom: (560.1.461 4.1)
- Revision ID: nickpapior@gmail.com-20181023094630-u0znquv4mwqqrj01
Merged r1018-1021, documentation updates
added
removed
RELEASE_NOTES
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SCFMustConverge is now default true (from false)
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--- Added developer documentation found in Docs/developer
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Both ford (prefered) and Doxygen may be used
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Both ford (preferred) and Doxygen may be used
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--- Generally increased precision in many output files
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--- Lots of fixes and updates for the Lua/flook interaction
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--- Auxiliary supercell handling when reading DM matrices
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--- Auxiliary supercell handling when reading DM matrices:
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Siesta can now read and convert nearly *any* DM matrix and make it
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match the used sparse pattern.
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align the energy to 0.
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--- Added more digits to dDmax which may be relevant when performing
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SOC/Non-Co calculations.
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Spin-Orbit/Non-Collinear calculations.
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--- Fixed bug related to writing out non-colinear spin eigenvalues,
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--- Fixed bug related to writing out non-collinear spin eigenvalues,
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and also for spin-orbit. (lp:1708634)
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--- Fixed parallel PDOS calculations of non-colinear and spin-orbit.
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--- Fix for reading a ghost basis (lp:1736455, lp:1738425)
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--- Fix when fdf-input lines are too long, instead of discarding the
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--- Fix when fdf-input lines are too long. Instead of discarding the
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remaining line, fdf now "dies" to inform users of possible erroneous
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input. (lp:1728281)
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--- TranSiesta / TBtrans changes:
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-- Disk-space reduction when mixing non-periodic and periodic electrodes
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-- Now tiling is also enabled for Bloch expansions. This is actually faster
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than repetitions, so users should prefer tiling the electrodes
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-- TranSiesta is now intrinsic to the Siesta executable. An
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electrode should now be calculated using siesta --electrode
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The TranSiesta executable still exists but is nothing but siesta --electrode
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electrode should now be calculated using 'siesta --electrode'
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The TranSiesta executable still exists but is nothing but 'siesta --electrode'
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-- Many bug-fixes related to pivoting tables; this should only
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change the effective BTD matrices, and has no relevance to the
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accuracy of the calculations
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-- Bugfix when the left electrode was set to -|V|/2 (the default |V|/2 is
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unaffected).
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-- Added much more output to the TBT*.nc files; electrode information is now
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complete, and also the BTD matrices are written.
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-- Enabled tbtrans -fdf TBT.Analyze which runs all pivoting schemes, this
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is (more or less) equivalent to:
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tbtrans RUN.fdf > TBT.out
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-- Made Fermi charge correction more aggressive for faster convergence.
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in the supercell picture and can thus be analyses cross-boundary as well.
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-- TBtrans can now calculate DM, COOP and COHP curves. They are calculated
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in the supercell picture and can thus be analyzed cross-boundary as well.
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They are calculated both from the Green function and the spectral function.
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The coming >0.9.3 release of sisl will enable this analysis.
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-- Fixed TBtrans DOS (Green) calculations when performing k-point calculations. There
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can be small differences when comparing Green function DOS between this version
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and prior versions. The bug is only present when TRS is applied.
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and prior versions. The bug is only present when time-reversal-symmetry is applied.
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#BETA#BETA#BETA#BETA#BETA#BETA#
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