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Abinit Changelog

What's new in Abinit 7.10.4

Mar 14, 2015
  • some bug in the parallel case (bandpp>1, istwfk>1) have been removed
  • bug fix in nspinor 2 nspden 1 case with LDA + U
  • symmetrization was not complete, for DFPT phonon case with non-linear XC core correction
  • bug fix in DFPT + PAW + paral_band case

New in Abinit 7.10.1 (Nov 14, 2014)

  • Most noticeable achievements:
  • For the massively parallel computations (ground state), there is a new algorithm based on Chebyshev filtering,designed for very large number of processors, in the regime where LOBPCG does not scale anymore (typically beyond 500 procs for band-FFT work)
  • It is not able to use preconditionning and therefore might converge slower than other algorithms; when convergence is poor, a good idea is to use more bands than strictly necessary, by increasing nband and using nbdbuf input variable.
  • Use the input variable wfoptalg=1, and test patal#30.
  • See also the new input variable use_gemm_nonlop, for more performance in case a good BLAS GEMM routine is available (at the expense of memory).
  • For more information, see the performance guide (doc/theory/howto_chebfi.pdf).
  • A paper, written by A. Levitt and M. Torrent is available at "http://arxiv.org/abs/406.4350" .
  • A more general implementation of projected local orbital Wannier functions, in view of doing Dynamical Mean Field Theory (DMFT).
  • See the input variable plowan_compute, as well as the auxiliary input variables plowan_bandi, plowan_bandf, plowan_iatom, plowan_it, plowan_lcalc, plowan_natom, plowan_nbl, plowan_nt, plowan_projcalc, plowan_realspace.
  • See the tests v7#71 and 72.
  • This can also be used to build a simplified interpolated band structure.
  • The Bethe-Salpeter Equation can be solved with conjugate gradient algorithm.
  • See test v67mbpt#16.
  • Computation of positron Doppler broadening.
  • k-point parallelization is implemented. Band-FFT paralleization is under development.
  • Electron-positron momentum distribution calculations for each k-point is allowed.
  • See "posdoppler" input variable and test v7#t30.
  • Temperature-dependence of the gap
  • Inclusion of dynamical corrections, according to Eq. 5.42 of Grimvall. Computation of lifetime.
  • Writing of a tutorial for the temperature dependence of the gap,available at https://wiki.abinit.org/doku.php?id=howto:temperature .
  • Work by S. Ponce
  • Electronic entropy in Dynamical Mean Field Theory (DMFT).
  • See the input variable dmft_entropy and dmft_nlambda
  • See the tests v7#29 and v7#30-31.
  • The electronic entropy is calculated performing a thermodynamical integration over the screened coulomb interaction.
  • The calculation is currently only available when the continuous-time quantum Monte Carlo solver (see dmft_solv) is used for the DMFT.
  • Work by J. Bieder and B. Amadon
  • Changes for the developers:
  • Some routines that are not called at all, have been put in a separate directory "quarantine".
  • Development of a GUI to view and edit the input variable documentation file, when it is translated in YAM
  • Allowed API compatibility ranges for LibXC
  • Replacement of m_profiling by m_profiling_abi, and similar change of naming, in order to suppress duplication of names between bigdft and abinit .
  • Activate netcdf+etsf_io for petrus (NAG)
  • Lot of clean-up
  • Other changes or on-going developments, not yet finalized:
  • A mini-tutorial on work function is available, see doc/users/work_function_tutorial.tex
  • Work on ABINIT GUI by F. Abreu and Y. Gillet
  • Development of scripts for high-throughput GW calculations
  • Development of norm-conserving pseudopotentials for high-throughput calculations, see the pseudo-dojo at http://www.pseudo-dojo.org/dojo.html .
  • This is the first release of the Website.
  • Implementation of several flavours of k-space interpolation technique for Bethe-Salpeter.
  • See the new input variables bs_interp_mode, bs_interp_prep, bs_interp_kmult, and also test v67mbpt#15.
  • Add limit on dilatmx renormalizations, to stabilize the algorithm.
  • Work on Born effective charges with PAW, and also piezoelectricity
  • Work is continuing on the JTH PAW dataset table.
  • The JTH 0.2 table has been released.
  • See http://www.abinit.org/downloads/PAW2 .
  • Continued efforts on the development of the abipy library
  • The memory requirements can be estimated and tested at the very beginning of a run, see the input variable mem_test .
  • Improvement of parallelization over atoms for DFPT
  • Documentation for adpimd and adpimd_gamma has been provided
  • Option to enable/disable IALLTOALL in MPI-FFT
  • Stress term for PAW with efield working
  • The PLASMA library can be used (One should have more information on this ! )
  • Numerous miscellaneous additional bug fixes (to the sources, as well as to the build system, including patches for the fallbacks), and improvements of documentation

New in Abinit 7.6.4 (May 6, 2014)

  • A large set of PAW atomic data files, covering 71 elements (=all except lanthanides or Z>85, with nevertheless Rn and Lu), with the GGA PBE functional, has been generated and tested.
  • The Dynamical Mean Field Theory (DMFT) with Continuous Time Quantum Monte Carlo solver is available and fully parallelised.
  • Introduction of the new input variable usepotzero, allowing to change the definition of the average of the local potential.
  • The parallelism on the atomic site, in case of PAW, has been finalised, both in the case of ground-state calculations and DFPT (dielectric tensor and phonons - not Z*).
  • A new nightly bot has been added : milou_g95_snofbfpe.
  • PLASMA and ELPA are now detected automatically by the build system.
  • The doc subsystem has been enabled.
  • There has been a deep cleaning of exception treatment.
  • The creation of sections of output written in YAML (see e.g. http://en.wikipedia.org/wiki/YAML ) has started The build system supports YAML, and The YAML library has been integrated in the build system (TRIO connector for YAML)
  • Introduction of the new input variable "accuracy", currently under tuning.
  • Work on the autoparal of the GW code.
  • The partial DOS can now be computed in case of spinorial calculations.
  • On-going efforts for the computation of elastic tensor within PAW.
  • On-going efforts on the development of Hartree-Fock.
  • On-going efforts for the computation of U within RPA. The current implementation is restricted to static U, for non entangled correlated bands.
  • On-going work on PAW+DFPT : improving the stability, the parallelism has been fully tested and improved.
  • Work on the use of the PLASMA library.
  • Allow for the use of different ngfft in DFPT and GS.
  • On-going work on the computation of electron-phonon based transport properties.
  • Work towards k-centred G-spheres.
  • Reading of NC pseudopotential common with SIESTA, using a XML format (with FOC as library for reading).
  • umerous miscellaneous additional bug fixes (to the sources, as well as to the build system, including patches for the fallbacks), and improvements of documentation

New in Abinit 7.6.2 (Feb 18, 2014)

  • Achievements:
  • A large set of PAW atomic data files, covering 71 elements (=all except lanthanides or Z>85, with nevertheless Rn and Lu), with the GGA PBE functional, has been generated and tested.
  • The Dynamical Mean Field Theory (DMFT) with Continuous Time Quantum Monte Carlo solver is available and fully parallelised.
  • Introduction of the new input variable usepotzero, allowing to change the definition of the average of the local potential.
  • The parallelism on the atomic site, in case of PAW, has been finalised, both in the case of ground-state calculations and DFPT (dielectric tensor and phonons - not Z*).
  • Changes for developers:
  • A new nightly bot has been added : milou_g95_snofbfpe
  • PLASMA and ELPA are now detected automatically by the build system.
  • The doc subsystem has been enabled.
  • There has been a deep cleaning of exception treatment.
  • The creation of sections of output written in YAML (see e.g. http://en.wikipedia.org/wiki/YAML ) has started.
  • Changes:
  • Introduction of the new input variable "accuracy", currently under tuning.
  • The partial DOS can now be computed in case of spinorial calculations.
  • Allow for the use of different ngfft in DFPT and GS.
  • Output of phonon isosurface is working.
  • Numerous miscellaneous additional bug fixes (to the sources, as well as to the build system, including patches for the fallbacks), and improvements of documentation.

New in Abinit 7.6.1 (Jan 16, 2014)

  • A large set of PAW atomic data files, covering 71 elements (=all except lanthanides or Z>85, with nevertheless Rn and Lu), with the GGA PBE functional, has been generated and tested.
  • The Dynamical Mean Field Theory (DMFT) with Continuous Time Quantum Monte Carlo solver is available and fully parallelised.
  • Introduction of the new input variable usepotzero, allowing to change the definition of the average of the local potential.
  • The parallelism on the atomic site, in case of PAW, has been finalised, both in the case of ground-state calculations and DFPT (dielectric tensor and phonons - not Z*).
  • PLASMA and ELPA are now detected automatically by the build system.
  • The doc subsystem has been enabled.
  • There has been a deep cleaning of exception treatment.

New in Abinit 7.4.3 (Oct 22, 2013)

  • Achievements:
  • The scripts for the automatic testing of ABINIT have been completely rewritten, with largely improved capabilities.
  • The ABINIT GUI can be used in production.
  • The APPA post-processor, dedicated to the analysis of Molecular Dynamics output files (trajectories),has been made available.
  • The computation of orbital magnetism (also the Chern number) is now completed, for use with PAW, with or without spin-orbit interaction.
  • Changes:
  • The abipy and gui projects have been transferred to GitHUB.
  • The new test scripts are now used for the test farm.
  • Created a new build subsystem for the doc.
  • New bots were added.
  • New version of libraries are now interfaced with ABINIT :
  • libxc-2.0.2
  • bigdft-abi-1.0.4
  • atompaw-3.1.0.2
  • Work by J.-M. Beuken
  • New unitary tests have been developed for FFT libraries :
  • for the FFTW3 library (seq and threaded version)
  • for the MKL library
  • for the SG library
  • The zero-point motion and temperature dependence of the gap (and electronic structure)has been validated by cross comparison with PWSCF+YAMBO (after removing a bug in the latter, both ABINIT and PWSCF+YAMBO agree for the temperature dependance of the gap of diamond, within a few meV).
  • The dynamical corrections to these effects has now been coded.
  • PAW + Bigdft project (beta version).
  • The vdW-DF1 and DF2 are in debugging phase.
  • Numerous miscellaneous additional bug fixes.

New in Abinit 5.7.3 (May 27, 2009)

  • B.0 Note : several core developers have been working on the preparation of ABINITv6.0 ,
  • hence the noticeable achievements of the present v5.8. appear to be quite light.
  • B.1 The kinetic energy density is available, as well as the electron localisation
  • function. Some minor concern have still to be adressed in this v5.8.2,
  • but will be fixed in v5.8.3.
  • Availability for Norm-conserving pseudopotentials only, for
  • non-spin-polarized and spin-collinear cases (but not yet non-spin-collinear
  • case).
  • Input variables : prtkden, prtelf (for the latter, doc not yet present in v5.8.2).
  • Test cases : v1#21 and v5#31 (for prtken - no test available for prtelf in v5.8.2)
  • Other documentation in doc/theory is available, see the ELF and KDEN subdirectories.
  • (Contribution from A. Lherbier)
  • B.2 In the PAW case, the band structure with band linewidth proportional to the projection of the
  • wavefunction on atomic partial waves (either L-decomposed or L,M-decomposed)
  • can be generated (fat-band band structure). See the input variable pawfatbnd.
  • Test v5#20.
  • (Contribution by B. Amadon)
  • B.3 Automatic calculation of the processor distribution for a parallel calculation:
  • determination of npkpt, npband, npfft and bandpp, by F. Jollet.
  • Documentation, automatic tests to be provided... (not easy for the last one).
  • The work on the band-FFT parallelism continues, a new preconditioner is available (F. Bottin).
  • Scalapack and MPI-IO improvements.

New in Abinit 5.3.4 (May 29, 2008)

  • DFT U (LDA U / GGA U) has been implemented within the PAW framework, and is now available in production.
  • A short documentation is available in dev/users/HowtodoLDA U.txt
  • See also test case v5/t08 and input variable usepawu.
  • Work done by B. Amadon and coworker F. Jollet.
  • The Band/FFT parallelisation is available, for testing purposes, for a specific combination of run parameters, see the input variables npfft, npband ( others, like fft_opt_lob). This parallelisation has been developed by F. Bottin and G. Zerah, using the S. Goedecker FFT routines, with also some initial help by M. Boulet (and T. Hoefler).
  • Preprocessing flags -DSCALAPACK and -DMPI_FFT are needed.
  • Do not use the -DMPI preprocessing flag.
  • A typical input file can be found in ~abinit/tests/paral/t_bandfft.in .
  • With this input file, a 300 speed-up has been demonstrated, on 468 processors.
  • The thermal conductivity (phonon transport, limited by electron-phonon collisions), and the electrical conductivity (electron transport, limited by electron-phonon collisions) can now be computed inside anaddb.
  • This has been developed by JP Crocombette, with help by M. Verstraete and F. Jollet.
  • These functionalities are activated by the anaddb input variable ifltransport .
  • Automatic test should be provided.
  • The electrical conductivity, the thermal conductivity, and the thermopower electron transport, high temperature, Kubo-Greenwood formalism), can be computed using PAW. The input variable prtnabla must be activated.
  • Notes on the use of these features and their implementation can be found in ~abinit/doc/users/conductivity_paw_manu.tex (see also the similar notes for the norm-conserving pseudopotential case, ~abinit/doc/users/conducti_manual.tex).
  • This implementation has been realized by S. Mazevet, with help by V. Recoules, M. Torrent, and F. Jollet.
  • Automatic test should be provided.
  • Spin-polarized systems can now be treated in GW (nsppol=2).
  • Also, Symmorphic symmetries are now used in the GW part of ABINIT in order to reduce the time needed for the computation of chi and sigma at q points that are invariant under some symmetry operations.
  • See the input variables symsigma and symchi.
  • An automatic test is provided : v5#62 (BCC hydrogen)
  • Note 1 : the default is such that these savings are not activated, this should be changed ...
  • Note 2 : parallelism over bands in GW is not compatible with nsppol=2 as of v5.3.0)
  • Contribution by M. Giantomassi.
  • ( WARNING : the parallelism over bands appear not to give exactly the same result as the sequential version. Hence, it has been temporarily made unavailable,
  • except for expert users ... )
  • Parallelism over bands is available for GW. See the input variable gwpara.
  • This parallelism allows for memory savings, and is quite efficient.
  • At present, either the band parallelism or the k point parallelism is available in GW, they cannot be used simultaneously.
  • This has been implemented by R. Shaltaf.
  • (Note, however, that parallelism over bands in GW is not compatible with nsppol=2 as of v5.3.0)
  • Automatic test for band parallelism : paral#N
  • ABINIT is able to produce the different kind of files that follow the Nanoquanta/ETSF file format specification (http://www.etsf.eu/fileformats) : density/potential files and wavefunction files.
  • This NetCDF-based fileformat is intended to be the standard file format for exchanging data between the softwares of the nanoquanta EU Network of Excellence.
  • At present, they can be read by the V_Sim visualization program (http://www-drfmc.cea.fr/sp2m/L_Sim/V_Sim/index.en.html).
  • The implementation has been done by D. Caliste, with some help by Y. Pouillon, and is based on a library developed by D. Caliste for Nanoquanta.
  • See the tests contained in the new directory tests/etsf-io .
  • The use of Nanoquanta/ETSF file specification is activated by the use of the input variable accesswff set to 3.
  • ABINIT needs to be compiled with the NetCDF and etsf-io libraries in order to produce these files.
  • This version of ABINIT is able to deal with wavelets for representing the wavefunctions. At present, the full SCF loop is working: density and total energies are computed. Forces are also computed.
  • Only HGH and GTH pseudopotentials are supported.
  • This version is still only for developpers.
  • Effort from the BigDFT community : S. Goedecker, L. Genovese, T. Deutsch, A. Neelov, D. Caliste, A. Ghasemi, O. Zilberberg.
  • Automatic tests are available in tests/bigdft
  • The Casida approach to excitation energies in case of finite systems has been generalized to the (collinear) spin-polarized case, by D. Sangalli,
  • in collaboration with GM Rignanese and XGonze. See the automatic tests v5#61 and #62.
  • The atomic temperature factors (root mean square expectation values of the atomic displacements due to thermal fluctuations) are available.
  • This had been initially implemented by C. Lee in RESPFN, the precursor of optdriver=2 part of ABINIT (before 1997), but has been recently debugged and reinstalled by P. Boulanger.
  • This is automatically activated in ANADDB with the input variable thmflag .
  • An automatic test (v5#22) has been introduced by P. Boulanger
  • A new tutorial lesson on GW is available.
  • It concerns the metallic case, and the computation of spectral functions.
  • It has been developed by F. Bruneval.