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 9,966
last downloaded today
download icon siesta.pdf (md5, sig) Manual for Siesta 921
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download icon checksums.txt (md5, sig) Checksums for uploaded files 96
last downloaded 13 days ago
Total downloads: 10,983

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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