Siesta 4.0.2

Bug fixes for the 4.0 release series.

Milestone information

Project:
Siesta
Series:
4.0
Version:
4.0.2
Released:
2018-07-19  
Registrant:
Nick Papior
Release registered:
2018-07-19
Active:
No. Drivers cannot target bugs and blueprints to this milestone.  

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No blueprints or bugs assigned to you.
Assignees:
10 Nick Papior
Blueprints:
No blueprints are targeted to this milestone.
Bugs:
11 Fix Released

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File Description Downloads
download icon siesta-4.0.2.tar.gz (md5, sig) Code, documentation, and examples 10,009
last downloaded today
download icon siesta.pdf (md5, sig) Manual for Siesta 927
last downloaded 24 hours ago
download icon checksums.txt (md5, sig) Checksums for uploaded files 96
last downloaded 3 weeks ago
Total downloads: 11,032

Release notes 

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,
  see https://www.mail-archive.com/siesta-l@uam.es/msg10291.html

Changelog 

View the full changelog

The changelog is present in the tar-ball and comes in two variants. Each changelog is with respect to the 4.0.1 version.

Files:
- CHANGES, a subset of all commits and their commit logs
- CHANGES_DETAILED, a complete detailed list of commits logs

0 blueprints and 11 bugs targeted

Bug report Importance Assignee Status
1695130 #1695130 Too huge total energy with ghost atoms 3 High   10 Fix Released
1736455 #1736455 Floating orbitals, reading User.Basis 4 Medium Nick Papior  10 Fix Released
1736455 #1736455 Floating orbitals, reading User.Basis 4 Medium Nick Papior  10 Fix Released
1708634 #1708634 Writing EIG files for non-colinear and spin-orbit 5 Low Nick Papior  10 Fix Released
1708634 #1708634 Writing EIG files for non-colinear and spin-orbit 5 Low Nick Papior  10 Fix Released
1728281 #1728281 fdf input ignores too long input lines 5 Low Nick Papior  10 Fix Released
1711850 #1711850 Tests/Makefile have `show` target but `list` is commented 6 Wishlist Nick Papior  10 Fix Released
1712317 #1712317 Util/build_all.sh does not build all due to BUG 6 Wishlist Nick Papior  10 Fix Released
1712319 #1712319 Contents of Util/README is old 6 Wishlist Nick Papior  10 Fix Released
1704370 #1704370 Segfault at the starting of the electronic part 1 Undecided Nick Papior  10 Fix Released
1738425 #1738425 ion.nc files are missing for ghost atoms 1 Undecided Nick Papior  10 Fix Released
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