The 4.0.2 version is a bug-fix release for the 4.0 release series.
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).
- Below we list the itemized changes in this release.
- * Enabled ion.nc files for ghost atoms (#1738425)
- * Enabled ghost atoms to read ion.nc files (#1736455)
- * Forced libfdf to “die” when too long input strings are passed (#1728281)
- * Monkhorst-Pack grids not properly shifted to [0;1[ when user specified large displacements (#1721479)
- * Updated README content in Util directory (#1712319)
- * Fixed building all utilities (#1712317)
- * Fixed EIG file format for non-collinear spin (#1708634)
- * Fixed possible segfault when using too large unit-cells (#1704370)
- * Fixed ghost orbital energies (#1695130)
- * Removed vpsa2bin and vpsb2asc codes (part of ATOM)
- * Added new units in fdf (Hartree [Ha] and milli-Hartree [mHa])
- * Added more tests
- * Fixed a missing close when using Siesta in “master” mode
- * Fixed several memory accounting errors and a couple of missing close
statements. Also removed all deprecated PASTE calls.
- * Added compiler version information to the version.F90 file
- * Fixed writing the Bessel ghost atom to ion.xml/nc files
- * Extended information in PDOS xml files. Now the atomic number
as well as whether the orbital is a polarization shell is present
- * Increased the default size of two-center integrals tabulation arrays from 128 to 1024.
This is a change that results in more accurate values (of basically everything). Set
‘Compat.Matel.NRTAB true’ to use previous value
- * Added spin-monitoring in the SCF, for spin-polarized and non-collinear calculations
the total spin-moment is written
- * Fixed non-collinear Mulliken populations in parallel
- * Updated gnubands to the new code that has been present since the 4.0 release.
The new updated gnubands provides more functionalities
- * Extended precision output in EIG, KP and PDOS files
- * Fixed possible non-optimal DM initialization when unit-cell folding of orbital
connections is performed.
- * Bugfix for writing out too many wavefunction coefficients,