SIESTAはスペインICMABの研究グループらにより開発・維持されている、電子構造計算、分子・固体の非経験的分子動力学(MD)シミュレーション計算プログラムです。厳密な局在基底関数と、線形スケーリングされる並列アルゴリズムにより、大規模なシステムでも効率的な計算が可能です。高精度シミュレーションのための迅速な探索計算により、正確で広範囲な分野にチューニングされています。SIESTA は学術利用に限り無料で提供されています。分子・固体だけではなく地球、生物、工学分野でもよく使われるようになっています。


Release notes
The 4.0.2 version is a bug-fix release for the 4.0 release series.


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 files for ghost atoms (#1738425)
* Enabled ghost atoms to read 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,
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