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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>