ABINITは筑波大学の菊池研究グループらによって開発が始まり、現在はABINIT Groupにより開発・維持している非経験的(ab initio)分子軌道(MO)計算プログラムです。擬ポテンシャルと平面波、ウェーブレット基底を使用する密度汎関数理論(DFT)を使い、分子や固体の全エネルギー、電荷密度、電子構造を求めることが可能です。DFT力と応力による構造最適化と分子動力学(MD)計算および、動的マトリックス、ボルン有効電荷、誘電テンソルなどを求めることも可能です。積極的なバージョンアップを継続し、ABINIT v8.0が最新版です。
Version 8.8, released on April 28, 2018. List of changes with respect to version 8.6.
Many thanks to the contributors to the ABINIT project between November 2017 and April 2018. These release notes are relative to modifications/improvements of ABINIT v8.8 with respect to v8.6. The merge request #285 is the first MR not reported in these release notes.
The list of contributors includes: B. Amadon, G. Antonius, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, Y. Bouchet, E. Bousquet, W. Chen, C. Espejo, Ph. Ghosez, M. Giantomassi, X. Gonze, F. Jollet, A. Martin, H. Miranda, G. Petretto, N. Pike, Y. Pouillon, S. Prokhorenko, F. Ricci, G.-M. Rignanese, M. Torrent , M. Verstraete, 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 …
A. Warnings and important remarks¶
A.1 Due to the availability of new input variables, some obsolete input variables have been suppressed:
input variable cgtyphf, see now fockoptmix;
input variable gwfockmix, see now hyb_mixing and hyb_mixing_sr.
A.2 The algorithm used for computing the weights for the phonon band structure interpolation in ANADDB in the case brav@anaddb = 1 has changed. See B.5.
A.3 Tests v7#71-72 have been moved to v7#76-77.
A.4 Replaced tribes by relevance in doc/topics.
A.5 Replace EELF file extension by ELF. See prtelf. By Guido Petretto.
A.6 Definition of a maximal value for dilatmx, at 1.15 , than can be bypassed by setting chkdilatmx=0. This is to prevent users slowing down ABINIT too much inadvertantly.
B. Most noticeable achievements¶
B.1 The whole ABINIT documentation has been placed under the control of mkdocs, and most files have been translated to markdown (well, there are still a few remaining files not placed in this system, but these are quite few). The capabilities developed for v8.6 (Topics -B.1-, central bibliography -B.2-, restructured and searcheable list of input variables -B.3-, frequency statistics -B.4-) have been maintained and consolidated. More documentation is available for developers than before. The whole system is better integrated and easier to maintain. The appearance is also new. The work on documentation is nearly complete, still not all bibliographical references of the doc have been entered in this central bibliographic database. Entry point: see the new header of any ABINIT documentation file e.g. the new user’s guide. By M. Giantomassi, with some help from X. Gonze.
B.2 The DFPT has been extended to non-collinear systems (nspden = 4), with or without spin-orbit coupling, for the ddk, electric field and atomic displacement perturbations, as well as for the Zeeman magnetic field perturbation (see B.3). See tests from v8 to v8. For experts, see the new input variable ixcrot. By F. Ricci, S. Prokhorenko, M. Verstraete, M. Torrent and E. Bousquet.
B.3 DFPT can now treat the magnetic field perturbation (Zeeman interaction – magnetic field couple to the spin). See the input variable rfmagn, as well as tests v8 to v8. The new input variable tim1rev has been introduced, to allow treating perturbations with non-zero q wavevectors. By S. Prokhorenko and E. Bousquet.
B.4 The python library AbiPy, for launching ABINIT (also in high-throughput mode) and the jupyter notebook based tutorials, nicknamed abitutorials are now sufficiently mature to be advertised. They have been used at the ICTP electron-phonon doctoral school in March 2018. Feedback on AbiPy and abitutorials is welcome. By M. Giantomassi.
B.5 A new algorithm (Wigner-Seitz cell based) for computing the weights for the phonon band structure interpolation in ANADDB has been implemented. It has replaced the old algorithm in case brav@anaddb = 1. The old algorithm is still available for back-compatibility purposes, now corresponding to brav@anaddb = -1, see v7, although there is no real reason for using it. The new algorithm is very general, respect better the symmetries, and should even supercede the use of other values of brav@anaddb. By G. Petretto following discussions with GM Rignanese and XGonze, and tests by Henrique Pereira Miranda.
B.6 The Chern number can be computed, in the norm-conserving case as well as in the PAW case. See the theory in [Ceresoli2006]. Associated input variable: orbmag. Associated test v8. Nuclear magnetic dipole moment code has been improved for efficiency. In particular, this improvement is due to converted nucdipmom_k to complex type and explicit BLAS call. Lesson nuc is nightly tested. By J. Zwanziger (nuc testing by X. Gonze).
C. Changes for the developers (also compilers)¶
C.1 Add support for NAG 6.2, use netcdf4 and hdf5 with NAG 6.2. New builders: abiref_nag_6.2_openmpi and atlas_gnu_7.2_fb
C.2 New version of ELPA module (2011 -> 2017 compatible) By M. Torrent
C.3 Replaced http://www.abinit.org by https://www.abinit.org everywhere in the doc. By JM Beuken
C.4 Added fake -n/–no-split option to makemake. This little change will let the test farm keep on working with all branches while the source tree is split into common + core. By Y. Pouillon
C.5 Upgrade Abinit to PSML API 1.1. By Y. Pouillon
C.6 Allowed for free-form link flags statements in configure options By Y. Pouillon
C.7 Intel 18.0 is now officially supported (one bot using it is present in the test farm). The situation is not perfect though, as in mrgscr and mrgdv, the ADVANCE=’NO’ specification for the write instruction does not work, but it works in simple programs. Thus all tests (and their chain of tests) that rely on mrgscr and mrgdv have been disabled for this compiler. Namely, v3#87-91, vv67mbpt#37-39, v7#86-88, v8#41-44, v8#63 Also, the reading of WFK files using MPIIO is not correct, for tests mpiio#26 and 62.
D. Other changes (or on-going developments, not yet finalized)¶
D.1 Implementation of the LDA-½ methodology (see the announcement B.10 of v8.6): v8 has been provided. By F. Jollet.
D.2 Numerous progresses have been made related to the hybrid functionals (although hybrid functionals are not yet in production).
Stresses are now computed correctly.
The downsampling of the Brillouin Zone to build the Fock operator has been implemented and tested. See the input variable fockdownsampling as well as tests libxc and paral.
The B3LYP functional has been implemented, ixc = -402.
The new input variables hyb_mixing, hyb_mixing_sr, hyb_range_dft, and hyb_range_fock give sufficient flexibility in the PBE0 and HSE family of functionals.
GW calculations can now start on top of hybrid functional calculations.
At variance, there is also now more flexibility to run hybrid calculations using the GW infrastructure (gwcalctyp = 5, 15, 25) by the definition of the ixc_sigma input variable.
There has been also important work concerning the self-consistency, although this work is not finalized yet (one reason why hybrid functionals are not yet in production). The self-consistency at fixed ACE operator can take advantage of an auxiliary XC functional to decrease the number of inner iterations, see fockoptmix, auxc_ixc and auxc_scal, while for the outer loop, in which the ACE operator is upgraded, the wavefunction mixing has been implemented (fockoptmix and wfmix).
See the new tests v7#67-72 libxc#44, 45, 72, 73, 74, and also the updated tests v4#86, 87, v67mbpt#09, v7#65, libxc#41, 42, 43, paral#09. By X. Gonze and F. Jollet, with help by M. Torrent.
D.3 The lesson on temperature-dependence of the electronic structure has been upgraded, and carefully tested. See all tests in tutorespfn/tdepes*. By X. Gonze and M. Giantomassi
D.4 Output of interpolated density in the MPI-IO case is now tested, mpiio and mpiio.
D.5 Ongoing work on the multibinit project. New input variables fit_nfixcoeff, fit_fixcoeff, fix_generateTerm, see v8 and v8. New input variable dipdip_prt, see v8, as well as tests paral to paral. New generator for the polynomial coefficients, debug strain for the fit process, add tolerance in the fit process, add the plot of the comparison between model and DFT. By A. Martin, M. Verstraete and Ph. Ghosez.
D.6 Adjustment of lesson tutoparal ucrpa, see test tutoparal#tucrpa_4. By B. Amadon
D.7 The ddk file is now available in netCDF format (lightweight version without first-order wavefunctions), and test with the optic post-processor has been set up. See the new v7. By M. Giantomassi
D.8 Continued development of the electron-phonon optdriver = 7 module of ABINIT. New input variable tmesh, defining a linear mesh of temperatures, see tests v8 and v8. Also, debugging and improvement of doc. By M. Giantomassi
D.9 Added netcdf output of phonons for full grid, not just band structure. Only in tetrahedron prtdos 2 case. By M. Verstraete
D.10 On-going development: main executable tdep, for the TDEP algorithm, by Hellman and coworkers. See 98_main/tdep.F90, as well as directory 80_tdep. No automatic tests provided yet, no documentation as well … By F. Bottin, J. Bouchet, J. Bieder.
D.11 Capability to print perturbed vxc potential in response function calculations. By G. Antonius
D.12 On-going modularization of all source F90 files, to get rid off abilint. By M. Giantomassi
D.13 On-going improvements in the doc, to benefit from the new processing capabilities, like central bibliography, matjax, etc … By M. Giantomassi, X. Gonze
D.14 Post-processing script for Raman calculations (script/post-processing/Raman_spec.py). Reads the anaddb output file and extracts the Raman tensor and then calculates the Raman spectra as a function of frequency at a user-defined temperature.
Additionally, the script will automatically extract the dielectric tensor as a function of frequency if it is available. By N. Pike
D.15 Refactoring for DFPT+NON_COLL: first version for PAW By M. Torrent
D.16 Fix of several bugs in constrained magnetization calculations magconon. By E. Bousquet
D.17 Wrong sign of the derivative of spherical harmonics for f orbitals. Can lead to problems in BSE and GW calculations if pseudos with explicit f-projectors are used. Detected and corrected by Henrique Pereira Miranda. See 87617d2 for the corrected expressions.
D.18 Add possibility to do DFT+U calculations without spin polarization in the exchange and correlation functional: the spin polarization thus only comes from the U and J terms. Can be used with usepawu = 4, but still under tests. By B. Amadon
D.19 GW is now available with nspinor = 2 with or without spin-orbit coupling, and with nspden = 1 or 4 (collinear or non-collinear spin-magnetisation). Implemented only in the norm-conserving case. Still under testing. See tests from v8 to v8. By M. Giantomassi.
D.20 Miscellaneous additional bug fixes and improvements of documentation by: L. Baguet, W. Chen, C. Espejo, M. Giantomassi, Y. Pouillon, M. Torrent, J. Zwanziger.
Many thanks to the contributors to the ABINIT project between May 2017 and October 2017. These release notes are relative to modifications/improvements of ABINITv8.6 with respect to v8.4.
The list of contributors includes : B. Amadon, G. Antonius, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, Y. Bouchet, E. Bousquet, M. Giantomassi, O. Gingras, Ph. Ghosez, M. Giantomassi, X. Gonze, F. Jollet, J. Junquera, A. Martin, F. Naccarato, G. Petretto, N. Pike, Y. Pouillon, S. Prokhorenko, M. Torrent , M. Verstraete, J. Wiktor, 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 …
There is no matching specific subroutine for this generic subroutine call.
compilation aborted for xxxxx.f90 (code 1)
このソースをビルドする環境にあわせたOpenMPI ver 1.4又はver 1.2.9をビルドする事で、問題となったエラーが出ないことまで確認しています。