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    1 <html>
    2 <head>
    3 <title>Release notes</title>
    4 </head>
    5 <body>
    6 
    7 <h5>Copyright (C) 2010-2018 ABINIT group (XG)
    8 <br> This file is distributed under the terms of the GNU General Public License, see
    9 ~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
   10 http://www.gnu.org/copyleft/gpl.txt </a>.
   11 <br> For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
   12 </h5>
   13 
   14 <pre>
   15 Many thanks to the contributors to the ABINIT project
   16 between February 2010 and July 2010. These release notes
   17 are relative to improvements of ABINITv6.2 with respect to v6.0.
   18 
   19 The list of contributors includes :
   20 D. Adams, S. Albrecht,  B. Amadon, A. Berger, J.-M. Beuken, F. Bottin,
   21 P. Boulanger, F. Bruneval, D. Caliste, F. Da Pieve, M. Delaveau,
   22 T. Deutsch, C. Espejo, G.A. Franco, M. Gatti,
   23 M. Giantomassi, X. Gonze, P. Hermet, A. Jacques, F. Jollet, G. Jomard,
   24 A. Lherbier, M. Mancini, S. Miller, T. Nishimatsu, V. Olevano, M. Oliveira, G. Onida, Y. Pouillon,
   25 T. Rangel, V. Recoules, L. Reining, AH. Romero, F. Sottile, 
   26 M. Stankovski, M. Torrent, M. Verstraete, D. Waroquiers, Z. Zanolli, J. Zwanziger
   27 
   28 It is worth to read carefully
   29 all the modifications that are mentioned in the present file,
   30 and examine the links to help files or test cases ...
   31 This might take some time ...
   32 (Please note the WARNINGS !)
   33 
   34 Xavier
   35 
   36 __________________________________________________________________
   37 
   38 Version 6.2, released on June 24, 2010.
   39 
   40 Changes with respect to version 6.0 :
   41 
   42 A. WARNINGS.
   43 B. Most noticeable achievements (for users)
   44 C. Changes in the package, for developers
   45 D. Other changes (or on-going developments, not finalized)
   46 
   47 __________________________________________________________________
   48 
   49 A.  WARNINGS AND IMPORTANT REMARKS
   50 
   51 A.1  Solved a bug in the calculation of the head and of the wings of the dielectric matrix in the optical limit
   52      when PAW is used. The bug mainly affectes optical properties while the errors in the GW results 
   53      for bulk systems were marginal provided that a sufficiently dense k-point sampling was used. 
   54      GW calculations in anisotropic or isolated systems were more severely affected though.
   55 
   56 __________________________________________________________________
   57 
   58 B.  Most noticeable achievements
   59 
   60 B.1. The string method has been implemented. This method allows to find transition paths  
   61      between two known geometries (quite similar to the NEB method). At present it is restricted to
   62      fixed cell paths (only atomic coordinates can vary). Also it should still be optimized (no parallelism over images yet).
   63      See the input variables imgmov, dynimage, fxcartfactor, imgmov, ntimimage (later, npimage, to take care of the parallelism).
   64      Automatic tests Tv6#24 and 25 .
   65      By AH. Romero and X. Gonze
   66 
   67 B.2 Finite electric field calculations with PAW are now possible.
   68     See the automatic test v6#43 . Also, the polarization calculation with PAW
   69     has been debugged, and is now tested in test v6#42 . Calculations may be done in 
   70     parallel over k points. Only kptopt 3 is allowed; development to take advantage of
   71     symmetries is in progress.
   72     By J. Zwanziger 
   73 
   74 B.3 A first type of meta-GGA is available : from the kinetic energy density
   75     to the xc potential (like in the Becke Johnson one, ixc -12207).
   76     This implementation relies on the Libxc (a plug-in of ABINIT), that must
   77     be available for this feature to work.
   78     See the automatic test Tlibxc#08 (presently only for ixc -12207, while
   79     the Rasanen, Pittalis, Proetto functional -12209 is available also, 
   80     but is currently non-tested. Should be available in next ABINIT release).
   81     By M. Oliveira, A. Lherbier and X. Gonze.
   82 
   83 B.4 Full self-consistency can now be performed in the presence of a positron,
   84     also giving access to the forces, and thus, relaxation of the atomic coordinates.
   85     GGA electron-positron correlation is available.
   86     In particular, see the Tv5#07, as well as the input variable postoldff.
   87     By G. Jomard and M. Torrent.
   88 
   89 B.5 Delocalised internal coordinates can be used for optimization.
   90     Corresponds to ionmov 10. For the moment, the specificities of internal
   91     coordinates are not exploited, so the relaxation is not faster than
   92     in Broyden mode (ionmov 2). Further, cartesian constraints are not
   93     implemented, so treatment of isolated or low-D (1D 2D) systems is not
   94     advised.
   95     Test v6#23.
   96     By M. Verstraete.
   97 
   98 B.6 The Bethe-Salpeter equation (BSE) can be used to compute the optical spectra
   99     of materials. The BSE explicitly treats the effect of excitons.
  100     This is much more accurate than the optics utility (based on non-interacting particles).
  101     Related input variables optdriver=99  (to be changed later)
  102       bs_algorithm bs_haydock_niter bs_haydock_tol bs_exchange_term bs_coulomb_term
  103       bs_calctype bs_coupling bs_haydock_tol bs_eh_basis_set bs_eh_cutoff bs_freq_mesh .
  104     Automatic tests : Tv6#91
  105     Both norm-conserving and PAW implementations have been done. The calculation of the
  106     excitonic Hamiltonian is parallelized but the diagonalization is still performed in sequential
  107     (Scalapack version has been implemented but it is still under testing)
  108     A tutorial should still be written to facilitate the use.
  109 
  110     The BSE routines now present in ABINIT originate from the EXC code,
  111     by F. Sottile, V. Olevano, L. Reining, M. Gatti, G. Onida, S. Albrecht, with
  112     the porting, the MPI parallelization  and generalization to PAW having been 
  113     realized by M. Giantomassi.
  114 
  115 B.7 Input from xyz files can be activated, with input variable xyzfile . The atomic types
  116     number, and positions are read in from the xyz file.
  117     See test v6#10 for a silane molecule.
  118     By M. Verstraete
  119 
  120 __________________________________________________________________
  121 
  122 C. Changes for the developers
  123 
  124 C.1 There is an on-going big restructuration of the routines involved in the change
  125     of the atomic coordinates and cell parameters (called by gstate.F90, linke brdmin.F90), also coupled with on-going
  126     changes to accomodate the images (above gstate.F90), see B.1 .
  127     By G.A. Franco .
  128 
  129 C.2 A new test suite has been created tests/buildsys, to test the build system.
  130     See tests/buildsys/README
  131     Tests 01 to 03 check the status of the source tree (presence of Bazaar conflict markers,
  132       lengths of source lines, one - and only one - include of config.h)
  133     Tests 10 to 12 provide basic build-system consistency checking.
  134     By Y. Pouillon
  135 
  136 C.3 Quantum-Espresso (PWSCF) routines have been gathered in a new directory 01qespresso_ext
  137 
  138 C.4 Add line number printing for absolute and relative maximal errors, to the post-processor test script fldiff.pl, by M. Verstraete.
  139 
  140 C.5 Large optimization the workload on the test farm, to provide maximal total execution time less than 130 minutes.
  141     By X. Gonze and J.-M. Beuken
  142 
  143 C.6 Build system modifications : update minimum autotools required version ; had all CPP options comply with naming conventions.
  144     By Y. Pouillon
  145 
  146 C.7 Upgraded FoX support to version 4.0.4 ; added support for the Atlas library ; detection of math libraries (GSL for now) ;
  147     new GPU support, detection of CUDA ; improved FFT detection, and also linalg detection
  148     By Y. Pouillon
  149     
  150     
  151 __________________________________________________________________
  152 
  153 D.  Other changes
  154 (or on-going developments, not yet finalized).
  155 
  156 
  157 D.1 The parser is now able to recognize a fraction inside a sqrt expression, like in sqrt(3/4),
  158     see Tv5#40 . By X. Gonze.
  159 
  160 D.2 Bugs have been fixed in the computation of Raman scattering intensities (for norm-conserving psps)
  161     in the spin-polarized LDA case.
  162     See the test case Tv6#66 and 67. Tv6#62 has been removed.
  163     By F. Da Pieve and X. Gonze.
  164 
  165 D.3 A fine grid method has been introduced to treat electron-phonon coupling (not functional yet).
  166     The nesting function for the k-point grid can be printed
  167     Input variables : prtnest and ep_alter_int_gam .
  168     See tests v6#72 to 77 (including the ANADDB manipulation)
  169     By M. Verstraete
  170 
  171 D.4 The use of Density Functional Perturbation Theory with PAW
  172     (phonons and electric field) is in progress,
  173     by M. Torrent, F. Jollet and J. Zwanziger.
  174 
  175 D.5 Work on finite magnetic field in progress
  176     Input variable bfield. 
  177     By J. Zwanziger.
  178 
  179 D.6 ABINIT warns the user about potential problems with symmetry breakings,
  180     and if the input variable chksymbreak is not set to 0, it will even stop.
  181     By X. Gonze.
  182 
  183 D.7 The use of LDA+Dynamical Mean Field Theory is in progress.
  184     At present, the following solvers are available : Hubbard I 
  185     and two versions of LDA+U (for testing purposes).
  186     These solvers are not sufficiently sophisticated to reproduce all the
  187     possibilities of DMFT: In particular, they fail to describe metals.
  188     Related input variables usedmft, dmftbandi, dmftbandf,
  189     dmft_iter, dmft_mxsf, dmft_nwli, dmft_nwlo, dmft_rslf, dmft_solv, dmftcheck
  190     Automatic tests : 07, 51, 52, 53.
  191     By B. Amadon 
  192 
  193 D.8 Calculation of the Hartree-Fock levels can be done using different ways to the Coulomb divergence
  194     Test v6#89. icutcoul=6 is new . To be documented.
  195     icutcoul 4 and 5 have been fixed.
  196     By F. Bruneval (also, the documentation of icutcoul for the other values should
  197     be cleaned, and also the one of vcutgeo).
  198 
  199 D.9 Printing of Crystallographic Information Files (CIF) files can be activated, with input variable  prtcif .
  200     See tests v6#08,09 (for prtcif)
  201     By M. Verstraete
  202 
  203 D.10 The dipole of a molecule in vacuum (or of the primitive unit cell) can be computed.
  204      Input variable : prtdipole.
  205      See Tv6#06 .
  206      By M. Verstraete
  207 
  208 D.11 An alternative way to scale the cell parameters has been introduced, acting
  209      directly on the cartesian directions (unlike acell, that scales the primitive vectors).
  210      This is actually more in line with the usual definition of the cell parameters for a conventional cell.
  211      See the input variable scalecart. Automatic test v6#16.
  212      By X. Gonze.
  213 
  214 D.12 A new test case for electric field gradient of indium metal, body-centered tetragonal, 
  215      has been included to check EFG symmetry in this case.
  216      See Tv6#44 .
  217      By J. Zwanziger.
  218 
  219 D.13 Implementation of the GW Effective Energy technique, by A. Berger, is in progress,
  220      with help for the porting by M. Giantomassi. Presently only norm-conserving pseudos are
  221      supported, parallel implementation in under testing. 
  222      Related input variables (not operational yet) gw_EET and gw_EET_nband. 
  223      Automatic test Tv6#90
  224 
  225 D.14 The input variable bdgw(2,nkptgw) has been generalized for spin, to bdgw(2,nkptgw,nsppol)
  226      Besides, in the case of SCGW calculations or GW calculations with symsigma=1, bdgw will 
  227      be automatically modified such that all the degenerate states at each k-point are included. 
  228      This change in needed in order to preserve the symmetries of the quasiparticle
  229      energies and wavefunctions. By M. Giantomassi.
  230 
  231 D.15 A new test v6#78 has been introduced, to test treatment of phonons in fluorite structure.
  232      Contributed by I. Lukacevic.
  233 
  234 D.16 On-going effort to provide vdW functionals for ABINIT :
  235      the input variable vxw_xc has been defined, with planned
  236      access to the vdw-DF functionals by Langreth et al .
  237      Also, efforts related to Silvestrelli approach.
  238      The new functional C09, will be provided as native.
  239      Tests provided in the new directory tests/vdwxc, input variables vdwxc . 
  240      Work by C. Espejo, Y. Pouillon, AH. Romero and X. Gonze.
  241 
  242 D.17 In the PAW case, one can choose the way the compensation charge density
  243      is taken into account or not, to compute the exchange-correlation potential 
  244      See the input variable usexcnhat, test v5#06 .
  245      By M. Torrent
  246 
  247 D.18 A new optdriver level has been addded for performing self-consistent GW calculations.
  248     Related input variables (not operational) gw_nstep, gw_sctype, gw_sctype_name, gw_toldfeig.
  249     QPSCGW + PAW is still under testing due to some regressions introduced in the previous merges.
  250     one-shot COHSEX + PAW is available for production, self-consistency with COHSEX + PAW is under testing.
  251     The memory is better controlled, thanks to the gwmem input variable.
  252     Two different FFT meshes defined by ecuteps and ecusigx are used to calculate the 
  253     matrix elements the exchange and the correlation part of the self-energy, respectively.
  254     Extrapolar works with SCGW. Also with PAW.
  255     On-going effort to take into account the anisotropy of the inverse dielectric matrix in the
  256     optical limit: the full dielectric tensor is now available thus opening the way to
  257     a more accurate treatment of the Coulomb divergence in the correlated self-energy thanks to the 
  258     use of the Lebedev-Laikov quadrature scheme on the sphere.
  259     Preliminary implementation of SCGW with symmetries (not fully operational yet)
  260     Hermitianicity of HF, COHSEX, SEX is employed to speed up SCGW
  261     Work by M. Giantomassi 
  262 
  263 D.19 The capability to compute the U or J values, within the LDA+U (or GGA+U) approach
  264     according to the method of Coccocioni and De Gironcoli, is under development.
  265     Input variable : macro_uj, pawujat, pawujv .
  266     Automatic tests : Tv5#38, 39, 40, Tv6#41
  267     Work by D. Adams, with B. Amadon
  268 
  269 D.20 Work on the recursion approach to high-temperature DFT calculations continues + implementation of
  270      GPU capabilities (CUDA 3.0), by M. Mancini. 
  271 
  272 D.21 Use of FFTW3 library is under development. Both complex to complex and real to complex 
  273      transforms are supported. The zero-padding FFT algorithm can be used for transforming the 
  274      wavefunctions. Threaded version is supported but its use is still under testing. 
  275      (by M. Giantomassi, also Y. Pouillon).
  276 
  277 D.22 Parallelism over atoms in PAW is progressing (F. Bottin and M. Torrent)
  278 
  279 D.23 The distribution of processors in the FFT/Band/k point parallelism can be found automatically. Work by F. Jollet.
  280      (Automatic test to be provided).
  281 
  282 D.24 Check of MD5 sums for download of plug-ins, for better security.
  283      By G.A. Franco and Y. Pouillon
  284 
  285 D.25 Recognition of irreducible representation for wavefunctions is available with the 
  286      exception of k-points on the Brilouin zone border when the corresponding little group
  287      contains non-symmorphic operations and a non-zero umklapp vector is required to 
  288      preserve the crystalline momentum. Both PAW and norm-conserving pseudopotentials are supported.
  289      For the time being, this feature is only accessible in the GW part of the code.
  290      (Automatic test to be provided). By M. Giantomassi
  291 
  292 D.26 Spinorial wavefunctions available with the triple parallelization (paral_kgb=1)
  293     By M. Delaveau and M. Torrent.
  294     (Not tested !)
  295     Also, Wannier90 interface now works with spinor wavefunctions.
  296     By T. Rangel
  297 
  298 D.27 The variable cell string method is under development.
  299      By AH. Romero and X. Gonze
  300 
  301 D.28 Numerous miscellaneous bug fixes (to the sources, as well as to the build system, including the plug-ins),
  302      and improvements of documentation by 
  303      B. Amadon, A. Berger, J.-M. Beuken, P. Boulanger, F. Bruneval, D. Caliste, 
  304      M. Delaveau, T. Deutsch, G.A. Franco,
  305      M. Giantomassi, X. Gonze, P. Hermet, A. Jacques, F. Jollet, S. Miller, T. Nishimatsu, Y. Pouillon, 
  306      T. Rangel, V. Recoules, M. Stankovski, M. Torrent, M. Verstraete, D. Waroquiers, J. Zwanziger
  307 </pre>