mirror of https://github.com/abinit/abinit.git
229 lines
10 KiB
HTML
229 lines
10 KiB
HTML
<html>
|
|
<head>
|
|
<title>Release notes</title>
|
|
</head>
|
|
<body>
|
|
|
|
<h5>Copyright (C) 2010-2025 ABINIT group (XG)
|
|
<br> This file is distributed under the terms of the GNU General Public License, see
|
|
~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
|
|
http://www.gnu.org/copyleft/gpl.txt </a>.
|
|
<br> For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
|
|
</h5>
|
|
|
|
<pre>
|
|
Many thanks to the contributors to the ABINIT project
|
|
between June 2010 and September 2010. These release notes
|
|
are relative to improvements of ABINITv6.4 with respect to v6.2.
|
|
|
|
The list of contributors includes :
|
|
D. Adams, B. Amadon, A. Berger, J.-M. Beuken, F. Bottin,
|
|
P. Boulanger, F. Bruneval, C. Espejo, G.A. Franco, M. Giantomassi, X. Gonze, I. Hamada,
|
|
F. Jollet, A. Lherbier, S. Miller, T. Nishimatsu, M. Oliveira, Y. Pouillon, AH. Romero,
|
|
M. Torrent, M. Verstraete, D. Waroquiers, Z. Zanolli, J. Zwanziger
|
|
|
|
It is worth to read carefully
|
|
all the modifications that are mentioned in the present file,
|
|
and examine the links to help files or test cases ...
|
|
This might take some time ...
|
|
(Please note the WARNINGS !)
|
|
|
|
Xavier
|
|
|
|
__________________________________________________________________
|
|
|
|
Version 6.4, released on September 27, 2010.
|
|
|
|
Changes with respect to version 6.2 :
|
|
|
|
A. WARNINGS.
|
|
B. Most noticeable achievements (for users)
|
|
C. Changes in the package, for developers
|
|
D. Other changes (or on-going developments, not finalized)
|
|
|
|
__________________________________________________________________
|
|
|
|
A. WARNINGS AND IMPORTANT REMARKS
|
|
|
|
A.1 The format of the DOS file has changed : the index field column has been suppressed. It is easier to plot this file
|
|
with standard graphic packages.
|
|
By M. Verstraete
|
|
|
|
A.2 Removed a bug in the computation of the temperature-dependence of the gap (and electronic structure).
|
|
The reference files for test v5#26, 27, 28 have been corrected.
|
|
By P. Boulanger and X. Gonze
|
|
|
|
A.3 Many different options have been added to the prtden variable. It contains the features previously activated by pawprtden.
|
|
See v5#11 for prtden 2 (causes generation of a file _PAWDEN that contains the bulk
|
|
valence charge density together with the PAW on-site contributions, and has the same format as the other density files
|
|
(Test cases to be provided for prtden 3 to 6 !)
|
|
By D. Waroquiers
|
|
|
|
A.4 A numerical bug present in v6.4.1 has been fixed in v6.4.2 . It concerned GW-PAW calculations only,
|
|
the computation of the head and wings of the susceptbility matrix at q=0.
|
|
Expect the changes in the QP energies to be around tens of meV.
|
|
Results for systems sampled at Gamma only were correct though.
|
|
|
|
A.5 The default value for ecutwfn and ecutsigx is now set to ecut.
|
|
|
|
__________________________________________________________________
|
|
|
|
B. Most noticeable achievements
|
|
|
|
B.1 The computation of the RPA energy in the GW part of ABINIT is now available.
|
|
Coded in the norm-conserving and PAW cases
|
|
Several techniques have been implemented : use of logarithmic formula, use of numerical integration over the interaction.
|
|
It can be combined with the extrapolar trick and the range separated Coulomb interactions.
|
|
Test v6#99. Input variable gwrpacorr .
|
|
By F. Bruneval
|
|
|
|
B.2 Implementation of the GW Effective Energy Technique, by J.A. Berger .
|
|
See J.A. Berger, L. Reining, and F. Sottile, Phys. Rev. B 82, 041103(R) (2010).
|
|
Presently only norm-conserving pseudos are supported.
|
|
Parallel implementation on k-points and occupied states (gwpara=1) but not yet on memory (gwpara=2).
|
|
Related input variables (not operational yet) gw_EET and gw_EET_nband.
|
|
Automatic test Tv6#90
|
|
Work by J.A. Berger, some help by M. Giantomassi.
|
|
|
|
B.3 Several advanced features of the GW part of ABINIT can now be used safely.
|
|
In particular QPSCGW + PAW is OK, as well as self-consistent COHSEX + PAW.
|
|
Extrapolar works with SCGW, also with PAW.
|
|
SCGW has now been implemented with symmetries (HF, COHSEX, SEX), and use of
|
|
hermitianity (speed up of the calculations).
|
|
The memory is better controlled, thanks to the gwmem input variable.
|
|
Two different FFT meshes defined by ecuteps and ecusigx are used to calculate the
|
|
matrix elements the exchange and the correlation part of the self-energy, respectively.
|
|
A new optdriver level has been addded for performing self-consistent GW calculations.
|
|
Related input variables gw_nstep, gw_sctype, gw_sctype_name, gw_toldfeig.
|
|
Work by M. Giantomassi
|
|
|
|
B.4 The capability to compute the U or J values, within the DFT+U (LDA or GGA) approach (with PAW, also spin-polarized),
|
|
according to the method of Coccocioni and De Gironcoli (2005), is available in production.
|
|
Input variable : macro_uj, pawujat, pawujv, and pawujrad.
|
|
Automatic tests : Tv5#38, 39, Tv6#41
|
|
Work by D. Adams and B. Amadon
|
|
|
|
B.5 Print out VASP-style POSCAR and FORCES files, for use with PHON or frophon codes for frozen phonon calculations.
|
|
Input variable prtposcar. See also the script extras/post_processing/phondisp2abi.py for easy use with PHON or
|
|
equivalents (generates dataset inputs for abinit runs).
|
|
Test v6#100.
|
|
By M. Verstraete.
|
|
|
|
B.6 The distribution of processors in the FFT/Band/k point parallelism can be found automatically.
|
|
Input variable : paral_kgb .
|
|
Work by F. Jollet
|
|
|
|
__________________________________________________________________
|
|
|
|
C. Changes for the developers
|
|
|
|
C.1 Shiva, a new slave for the test farm has been set up : it tests the
|
|
distcheck (creation of the distribution package, and test of this
|
|
distribution package). It tests also the creation of html files. It
|
|
makes sure as well that configure options which are rarely used do
|
|
not break the build.
|
|
By J.-M. Beuken, Y. Pouillon, X. Gonze
|
|
|
|
C.2 The use of the FOX library is now tested automatically. A new directory tests/fox has been created
|
|
for this purpose, with two tests for pseudopotential files written in xml. Should be generalized for all slaves.
|
|
By M. Verstraete, J.-M. Beuken, X. Gonze
|
|
|
|
C.3 There is an on-going big restructuration of the routines involved in the change
|
|
of the atomic coordinates and cell parameters (called by gstate.F90, linke brdmin.F90), also coupled with on-going
|
|
changes to accommodate the images (above gstate.F90).
|
|
New tests of previous implementations were created, v5#02, for ionmov 2,3,20 .
|
|
Some other tests were reorganised, e.g. v6#03, 04, 05 were combined.
|
|
By G.A. Franco .
|
|
|
|
__________________________________________________________________
|
|
|
|
D. Other changes
|
|
(or on-going developments, not yet finalized).
|
|
|
|
D.1 Finite electric field calculations can now take advantage of symmetries.
|
|
(On top of PAW + parallel, that was announced in v6.2).
|
|
Tv6#42 and 43
|
|
By J. Zwanziger
|
|
|
|
D.2 The use of Density Functional Perturbation Theory with PAW
|
|
(phonons and electric field) is in progress,
|
|
the test Tv6#56 has been created.
|
|
by M. Torrent, F. Jollet and J. Zwanziger.
|
|
|
|
D.3 Print out geometry (_BLZTRP_GEOM) and eigenenergy (_BLZTRP_EIGEN) files for the
|
|
<a href="http://www.chem.au.dk/~webuorg/new/groups/gm/BoltzTrap/BoltzTrap.html">BoltzTraP code</a> by Georg Madsen
|
|
(computation of transport properties) is now available.
|
|
Input variable prtbltztrp.
|
|
Test v6#11 .
|
|
By M. Verstraete.
|
|
|
|
D.4 Self-consistent phonon calculations calculations have begun to be implemented, by M. Verstraete.
|
|
See Souvatzis et al, Phys. Rev. Lett. 100, 095901 (2008) ; Souvatzis et al, Computational Materials Science 18, 184304 (2008).
|
|
Documentation should be provided (input variable outscphon not described ?).
|
|
Test v5 #88
|
|
Input variables : scphon_temp and scphon_supercell
|
|
|
|
D.5 Tests of the reading of pseudopotential files written in xml are now provided.
|
|
Done using the FOX library. See tests/fox#01 and 02.
|
|
By M. Verstraete.
|
|
|
|
D.6 The use of LDA+Dynamical Mean Field Theory is in progress.
|
|
(see D.7 of the 6.2 release notes)
|
|
By B. Amadon
|
|
|
|
D.7 Work in progress for the implementation of the Path Integral Molecular Dynamics algorithm for the
|
|
ionic degrees of freedom, combined with DFT for the electronic degrees of freedom.
|
|
New input variable pitransform
|
|
Allowed by imgmov=9 (Langevin dynamics), imgmov=13 (chain of thermostats).
|
|
New test (fake at present) : Tv6#26
|
|
By G. Geneste and X. Gonze.
|
|
|
|
D.8 On-going effort to provide vdW functionals for ABINIT.
|
|
Silvestrelli approach is now in production.
|
|
See input variables vdw_xc (=10 for Silvestrelli approach), vdw_nwan and vdw_supercell .
|
|
Also, the XC functional C09 (ixc 24), for use with the Silvestrelli approach, has been coded.
|
|
Available in v6#12, 13.
|
|
Also, a new directory to test vdwxc has been created. At present Tvdwxc#10 is working.
|
|
Work by C. Espejo, Y. Pouillon, AH. Romero and X. Gonze.
|
|
|
|
D.9 The Tran-Blaha meta-GGA is available
|
|
See the automatic test Tlibxc#09
|
|
By M. Oliveira, A. Lherbier and X. Gonze.
|
|
|
|
D.10 A fine grid method has been introduced to treat electron-phonon coupling (not functional yet).
|
|
(see also point D.3 of 6.2 release_notes )
|
|
Input variable kptrlatt_fine (not yet documented).
|
|
Tv6#77 . Mentioned not to work yet (tests/v6/README) ?
|
|
By M. Verstraete
|
|
|
|
D.11 Work in progress : addition of Zeeman field (non-collinear), using the zeemanfield
|
|
input variable. The documentation of the latter is still incomplete.
|
|
A fake test has been set up v6#17.
|
|
By X. Gonze, for K. Delaney and E. Bousquet.
|
|
|
|
D.12 Input variable asr=5 has been added.
|
|
By M. Verstraete
|
|
|
|
D.13 A genetic algorithm to find new structures is under development.
|
|
By AH. Romero and X. Gonze
|
|
|
|
D.14 The configure script now displays environment variables at the
|
|
beginning of its output when they override the settings of the config
|
|
file. This is useful to address build-time platform-specific issues.
|
|
By Y. Pouillon
|
|
|
|
D.15 A new detection mechanism for external libraries (DFT, FFT, GPU,
|
|
linear algebra, math, MPI, timer, transferable I/O), codename
|
|
"connector", is currently under test. See the output of
|
|
"configure --help" for details.
|
|
By Y. Pouillon
|
|
|
|
D.16 The tutorial GW1 has been updated and cleaned, to contain up-to-date information.
|
|
|
|
D.17 Numerous miscellaneous bug fixes (to the sources, as well as to the build system, including the plug-ins),
|
|
and improvements of documentation by
|
|
J.-M. Beuken, F. Bottin, M. Giantomassi, I. Hamada, Steven Miller, T. Nishimatsu, Y. Pouillon, Tim Robinson, M. Torrent,
|
|
M. Verstraete, Z. Zanolli, J. Zwanziger
|
|
|
|
</pre>
|