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New in 7.3.1 version:
* Various improvements and bug fixes for pw2wannier.f90 (Junfeng Qiao)
Fixed in 7.3.1 version:
* In CPV the mgga contribution to the force was missing on the GPU side.
Now it has been added (CPU and GPU runs match).
* f channel of GTH pseudopotentials fixed again (see issue #86 on gitlab)
Thanks to Chang Liu for reporting.
* Distributed parallel diagonalization (option -nd N with N=4,9,16,25,...)
crashed when used together with NVidia GPUs (thanks to Laura Bellentani)
* Old PPs with zero nonlocal part were crashing in parallel execution
(see issue #633 on gitlab). Affects v.7.3. Thanks to Ye Luo for reporting
* assume_isolated='2D' was giving wrong results when used with Gamma tricks
(see issue #11 on gitlab). Affects all previous versions.
* assume_isolated='esm' was giving bad forces when used with Gamma tricks.
Affects v.7.2 and 7.3. Thanks to Giuseppe Mattioli for reporting.
* Bad atomic symbols in some files used for plotting data (see issue #645
on gitlab). Affects v.7.3. Thanks to Francesco Filippone for reporting.
* Since v.6.2, assume_isolated='mt' was yielding bad phonon frequencies
(see issue #657). Thanks to Jeremy Rabone for reporting.
New in 7.3 version:
* Experimental support for pseudopotentials in PSML format
* Noncollinear implementation of DFT+U and DFT+U+V in the
Dudarev's formulation, including the calculation of Hubbard
forces, stresses, and Hubbard parameters (L. Binci and N. Marzari,
Phys. Rev. B 108, 115157 (2023)). Experimental stage.
If J is not specified in the input, then this new implementation
is used, otherwise the Liechtenstein implementation is used
(see Doc/Hubbard_input for more details).
Incompatible changes in 7.3 version:
* Small changes in options "iprint" and "disk_io" of PWscf
* More pseudopotential-related code restructured and moved to upflib/
Fixed in 7.3 version:
* Incorrect PP_SEMILOCAL field written for old-style pseudopotentials.
May cause crashes (but not bad numbers). Reported by Jibiao Li.
* Wrong output from Libxc-based gga-exchange functionals (gga_x) due to
a bad multiplicative factor (v7.2 only, noticed by Peter Kraus).
The exchange+correlation ones (gga_xc) were not affected.
* The seed for random numbers was not set after the first run. As a result,
all subsequent runs used the same sequence of random numbers. Affects only
thermostats in Verlet dynamics for pw.x. Noticed by Han Hsu, NCU Taiwan.
New in v.7.2:
* Oxidation state constrained DFT [Ku and Sit, JCTC 15, 4781 (2019)]
* Self-consistent calculation with a two-chemical potential approach
by G. Marini, M. Calandra [Phys. Rev. B 104, 144103(2021)].
* Polaron localization with semi-local functionals via correction of
self interaction (S. Falletta, A. Pasquarello):
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.129.126401
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.106.125119
* GPU-accelerated phonon code (CINECA Team)
* First steps towards GPU acceleration for AMD and Intel via OpenMP
* More CUDA Fortran code removed and replaced by ACC (Ivan Carnimeo)
* EPW v.5.7.
(1) Polaron
For the full list of new features, bug fixes, and changes leading to backward incompatibility issues,
please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
Incompatible changes in v.7.2:
* None known
Fixed in v.7.2:
* Mysterious MPI errors in "custom" parallel diagonalization, produced
on some MPI libraries by destruction of nonexistent communicators
* v.7.1 of CP for GPU was not working for pseudopotentials with nonlinear
core correction
* in v.7.0 and 7.1 of pw.x the calculation of forces under a macroscopic
electric field in parallel execution was crashing due to a misspell
* pw.x was not able to read J0 using the new Hubbard input syntax,
and it was not printing the correct manifolds in the output when
two Hubbard channels per atomic type are used
* hp.x was not checking the compatibility of the q-mesh and FFT mesh
* ppacf.x was not working any longer in parallel in v7.1
* neb.x was unable to read the HUBBARD card from input since v7.1
* r2r4 coefficient for Ba in DFT-D3 was incorrect since the original
release in v.6.2.1 (noticed by Valid Askarpour)
* Fully-relativistic PPs generated with QE versions 6.7 to 7.1 may contain
an incorrect "PP_AEWFC_rel" tag instead of the correct one "PP_AEWFC_REL"
(noticed by Andrea Dal Corso)
* Non-magnetic spin-orbit calculations could in some rare case produce
NaN's in the energy (noticed by Andrea Dal Corso)
* CP wasn't honoring "exx_fraction" in v.7.1 (fixed by Hsin-Yu Ko)
* QEHeat and KCW were not working if compiled for GPU
* SCF failure to converge wasn't always exiting with a non-zero code since
v7.0 (fixed by A. Fonari)
New in 7.1 version:
* DFT+RISM (1D, 3D, Laue) by S. Nishihara & M. Otani [Phys. Rev. B 96, 115429 (2017)].
* Improved, streamlined and extended porting to NVidia GPUs
* KCW package for Koopmans-compliant functionals in a Wannier representation:
https://journals.aps.org/prx/abstract/10.1103/PhysRevX.8.021051.
Developed and maintained by N. Colonna, R. de Gennaro, E. Linscott
* If no explicit parallelization options -nk, -nt, -nd are provided,
pw.x will figure out suitable values for optimal, or at least, not
too bad, parallelization
* EPW v.5.5. For the full list of new features, bug fixes, and changes leading
to backward incompatibility issues, please visit the Releases page of the
EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
Incompatible changes in 7.1 version:
* Source files previously found in FFTXLIB/ moved to FFTXLIB/src/
* gen_us_dj, gen_us_dj moved to upflib/ and into module uspp_init
* DFT+Hubbard codes have new input syntax (check Doc/Hubbard_input.pdf)
Fixed in 7.1 version:
* Berry phases could in some cases be off by a factor eR/V.
Present since v.6.6 (noticed by S. Spreafico, fixed by R. Cohen)
* `divide_class_so` routine could yield the wrong irreducible representations
classification in the D3_h group (G.J. Ferreira, A. Dal Corso)
* XSPECTRA gave incorrect results with k-point parallelization, since
at least v. 6.6, due to missing broadcast of recomputed Fermi energy
(found and fixed by Fanchan Meng, Brookhaven)
* Bugfix in DFPT+U with PAW pseudos and when fildvscf/=''
* Makov-Payne correction wasn't working with ibrav=0 and cubic cell (A. Fonari)
* Card ADDITIONAL_KPOINTS wasn't working as expected (Prasenjit Ghosh)
* Subtle bug in G-vector ordering, usually triggered by almost-but-not-quite
symmetric primitive lattice vectors, was affecting k=0 calculations (not CP)
since v.6.0. The ultimate fix would require to change routine hpsort_eps;
the current workaround consists in not recomputing k+G indices if k=0.
* In CMake GPU builds, one routine fftx_threed2oned_gpu was not compiled with
a proper GPU compiler option and caused failure in GGA-noncolin calculations.
* CP with Hubbard U was crashing also when reading the xml file (v.7.0)
* Bugfix in turboMagnon for k point grids that have Gamma or points at the
Brillouin zone edge (the weights were not correct)
* Libxc (5.2.x) linking failure when using CMake.
New in 7.0 version:
* Unscreened and screened (range-separated) vdW-DF hybrids
(Per Hyldgaard and collaborators)
* GPU support for PWscf and CP significantly extended
* RMM-DIIS for CPU (S. Nisihara) and GPU (E. de Paoli, P. Delugas)
* DFT-D3: MPI parallelization and GPU acceleration with OpenACC
* projwfc.x can be used to compute the PDOS in a local basis (I. Timrov)
* Charge self-consistent DFT+DMFT calculations with the TRIQS software package
via Wannier90 (S. Beck, CCQ Flatiron Institute)
* EPW:
(1) Addition of spectral decomposition capability in the transport module
(2) Support for the frmsf file format of FermiSurfer
(3) The cumulant module updated
For the full list of new features, bug fixes, and changes leading to backward incompatibility issues,
please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
Fixed in 7.0 version:
* Possible out-of-bound error (gfortran only) could crash DFT+U
* incorrect exx factor multiplication in the gga term of polarized cx0
functional (v.6.8 only)
* Some build problems occurring under special circumstances
* Some PP files were not correctly read since v.6.7
* DFT-D3 with dftd3_version=4 or 6 could produce NaN's in parallel runs
due to missing zero initialization of some work arrays
* Ensemble-DFT in CP ("cg") wasn't working any longer for norm-conserving PPs
* In DFT+U (lda_plus_u_kind = 0 and 1) the pw.x code was printing the squared
eigenvectors instead of simply eigenvectors. Now it prints the
eigenvectors (consistent with lda_plus_u_kind = 2).
* plotband.x wasn't correctly plotting the bands, under some not-so-special
circumstances
* CP with DFT+U could crash when writing the xml file (since v.6.6)
* Restart of electron-phonon calculations was not working due to a missing
tag (thanks to Miguel Marques for reporting this)
* atomic: the exchange of two lines in import_upf.f90 had broken PAW tests
since v.6.5 (thanks to Chiara Biz for reporting, to AdC for fixing)
* Calculation of ELF for spin-unpolarized cases was grossly wrong in v.6.8
* Changes to the i-Pi interface to adapt it to usage with ASE had broken
the original functionality
Incompatible changes in 7.0 version:
* Changes to Makefiles and to file "make.inc" (they must be regenerated)
* clib/ deleted, files clib/*.c moved to UtilXlib/ or to Modules/
* Some reshuffling of variables for noncollinear and spin-orbit calculations
Known problems in 6.8 version:
* electron-phonon calculation in the non-colinear/spinorbit case is broken
* some obscure problem still affects variable-cell with hybrid functionals
New in 6.8 version:
* Grand-Canonical SCF (J. Chem. Phys. 146, 114101 (2017)) for constant-mu
method is implemented by S. Nishihara and S. Hagiwara. [arXiv:2012.10090]
* Calculation of spin-current matrix elements (Phys. Rev. B 99, 235113)
for spin Hall conductivity using Wannier interpolation, in pw2wannier.x
(Minsu Ghim, Seoul National U.)
* GWL iterative Www method from JCTC 15 (6) 3710, 2019: Joshua Elliot
(U. Manchester), N. Colonna, M. Marsili, N. Marzari, P. Umari
* Many-Body Dispersion (MBD) correction: Szabolcs Goger (U. Luxembourg),
Hsin-Yu Ko (Cornell), et al.
* Support for GPU via CUDA Fortran brought to the main repository
* Calculation of DORI and of ELF for nspin=2 (Dong Yang, Qin Liu, JSG)
* Interface for BerkeleyGW extended to hybrid and meta-GGA functionals:
Fangzhou Zhao (Berkeley)
* Implementation of the turboMagnon code in TDDFPT [EPJB 91, 249 (2018)]
(T. Gorni, O. Baseggio, I. Timrov, P. Delugas, S. Baroni)
* EPW:
(1) Hall mobility and Hall factor.
(2) Isotropic linearized Eliashberg equation to get Tc
For the full list of new features, bug fixes, and changes leading to backward incompatibility issues,
please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
Fixed in 6.8 version:
* Fictitious charge particle (FCP) works again. [arXiv:2012.10090]
* Bugfix in HP: the hp.x calculation was not stopping smoothly when
"perturb_only_atom" was used (this bug is not present in earlier
versions, i.e. <6.7)
* Phonon restart was broken in some cases due to bad occupations
written to xml file
* ELF with nspin=2 was not correct (noticed by Dong Yang, JSG)
* "cube" file with data interpolated by B-splines was not correct
(fixed by Satomichi Nisihara)
* Dumb and horrible bug in PAW relativistic calculations (QE 6.7 only):
a bad tag name was searched for in PP, leading to a small but non
negligible error. Noticed by Minkyu Park (Univ. of Ulsan, Rep. of Korea).
Also fixed a "wrong offset" error that could occur in DFT+U for some
relativistic PP files (found in a report by Ignacio Martin Alliati)
* Solution to the long-standing problem of non-monotonic N(E) in
Methfessel-Paxton and Marzari-Vanderbilt smearing, occasionally resulting
in an incorrect choice of the Fermi energy (Flaviano José dos Santos, EPFL).
Results, in particular for the Fermi energy, may change a little bit, but
either they are the same or are systematically improved wrt previous ones.
* There was a missing 2pi/a factor in the case of loto_2d = .true.. Found
and explained in M. Royo and M. Stengel, https://arxiv.org/abs/2012.07961.
* The rho => 0 limit of spin-polarized BEEF XC energy was not correct,
leading to funny total energy numbers and problems in structural optimization
(fixed by Gabriel S. Gusmão, Georgia Tech)
* In some cases the new xml code of v.6.7 wrote UPF files that could not be read
because they contained too long lines (noticed by Felix Goudreault, U. Montreal)
* Bug in variable-cell hybrid DFT fixed: it was broken since v.6.5.
* Small random errors in some XC spin-polarized functionals in OMP execution
* The new fit introduced in v.6.7 of ev.x wasn't always working as expected
* alpha2f.x wasn't reading the input any longer in v.6.7
(noticed by Rico Pratama, Chungbuk Nat.U. Cheongju, Rep. of Korea)
* turboLanczos with hybrids + (d0psi_rs=.true.) + (ipol/=4) was crashing
* Restart for DFT+U+V was not working
* Restart for "Force theorem" was not working properly and gave wrong results
* ld1.x may crash while writing UPF files due to unallocated r and rab arrays
(noticed and fixed by Hitoshi Mori)
Incompatible changes in 6.8 version:
* lfcpopt & lfcpdyn are replaced by lfcp. Only static optimization of the
Fermi energy works. Currently, molecular dynamics with FCP does not work.
* Exchange-correlation code (vdW excepted) moved to XClib/
* Much more pseudopotential-related code re-organized and moved to upflib/
Variables ofsbeta ("offset of beta functions") and indv_ijkb0 merged
Now only ofsbeta is used
* Code computing [H,x] commutator moved from LR_Modules/ to PW/src/ and
disentangled from linear-response variables - now is used in PP/ as well
New in 6.7 version:
* Support for CMake (F. Ficarelli and D. Cesarini, CINECA, with help from
Ye Luo, P. Delugas, S. Gsaenger)
* In vc-relax with Hubbard corrections, the final SCF calculation is done by
reading atomic occupations from file produced during the vc-relax
(rather than recomputing them from scratch).
* EPW:
(1) ZG package to generate special displacements for first-principles non-perturbative calculations
at finite temperatures [Marios Zacharias and Feliciano Giustino, Phys. Rev. Research 2, 013357, (2020)].
(2) Plotting of Fermi surface.
For the full list of new features, bug fixes, and changes leading to backward incompatibility issues,
please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
Fixed in 6.7 version:
* Some linkers yield "missing references to ddot_" in libbeef
* Bogus errors in scale_sym_ops in some cases of almost-symmetric crystals
* FFT test in FFTXlib was not always compiling
* angle1, angle2, starting_magnetization incorrectly written to xml file
* Bug in Hubbard forces and stress for bands parallelization (when nproc_pool>nbnd)
* Bug in DFT+U+V when starting_ns_eigenvalue is used (courtesy of M. Cococcioni)
* Crash in the calculation of Z* with ultrasoft PP when the number of bands
is larger than the number of occupied bands (thanks to Sasha Fonari)
* Crash in matdyn.x when ibrav=0 (thanks to Sasha Fonari)
* Some postprocessing cases not working properly with k-point parallelization
and ultrasoft pseudopotentials (noticed by Kristjan Eimre)
* Ensemble dynamics in CP was broken in v.6.6 (not in previous versions)
Incompatible changes in 6.7 version:
* FoX no longer used to read and write pseudopotential files
* iotk no longer used to read and write any file
* Developer manual moved to the Wiki
New in v.6.6:
* vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 van der Waals functionals
implemented (T. Thonhauser, supported by NSF Grant No. 1712425)
* More FORD documentation
* Stress for non-collinear case
* QE can be compiled on Windows 10 using PGI v.19.10 Community Edition
configure works, except FoX: use script install/build_fox_with_pgi.sh
* ParO and PPCG iterative diagonalization algorithms
* Fourier interpolation of phonon potential implemented in ph.x
(Jae-Mo Lihm, Seoul Natl. Univ.)
* Extension of the PW code to DFT+U+V [JPCM 22, 055602 (2010)];
Extension of the HP code to compute also inter-site Hubbard V parameters;
Extension of the XSpectra code to work on top of DFT+U+V [arXiv:2004.04142]
(I. Timrov, N. Marzari, M. Cococcioni).
Extension of Hubbard forces and stress to ortho-atomic orbitals
(I. Timrov, F. Aquilante, L. Binci, N. Marzari)
* Support for BEEF-vdW XC (by Johannes Voss) compilation link has been included;
e.g. BEEF_LIBS="-L$LIBBEEF/src -lbeef", where $LIBBEEF is the path
to the compiled libbeef folder. If "calculation='ensemble'",
BEEF-vdW nscf ensemble energies will be generated at the end of PWscf.
(Gabriel S. Gusmão, Georgia Tech)
* i-PI socket now supports on-the-fly change of flags for SCF, forces,
stresses and variable cell calculations using binary-integer enconding.
(Gabriel S. Gusmão, Georgia Tech)
* Phonon-induced electron self-energy implemented in ph.x and
a new post-processing program PHonon/postahc.x added.
(Jae-Mo Lihm, Seoul Natl. Univ.)
* Implementation of the Sternheimer algorithm in the turboEELS code
(O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso,
Phys. Rev. B 102, 035156 (2020).)
* EPW:
(1) Use of the band manifold determined by Wannierization step
when evaluating electron-phonon vertex on coarse grids
(2) Support for PAW
For the full list of new features and changes leading to backward incompatibility issues,
please visit the Releases page of the EPW documentation site
[https://docs.epw-code.org/doc/Releases.html].
Fixed in v.6.6:
* PW: Restart from interrupted calculations simplified. As a side effect,
NEB restart now works again
* Various LIBXC glitches, missing check on metaGGA+USPP/PAW not implemented
* Fermi energy incorrectly written to xml file in 'bands' calculation
(did not affect results, just Fermi energy position in band plotting)
Also: Fermi energy always written to xml file, also for insulators
* Phonon code in the non-collinear case with magnetization ("domag" case)
now works properly - courtesy Andrea Urru and Andrea Dal Corso.
* Incorrect forces, and slightly inconsistent atomic positions, were
written to xml file for structural optimization and molecular dynamics
now works properly - courtesy Andrea Urru and Andrea Dal Corso.
written to xml file, leading to errors in some codes (e.g., thermo_pw)
using that piece of information (fixed by Alberto Otero de la Roza)
* PPACF wasn't working with the "lfock" option: wavefunctions were no longer
read from file because read_file had been replaced by read_file_new
* Wrong phonons could result in some cases from an incompatibility between
the FFT grid and the symmetry (typically occurrence: actual symmetry higher
than the symmetry of the Bravais lattice) - Noticed by Matteo Calandra.
* Bug in PHonon+U for the symmetrization in the spin-polarized case when
the Hubbard channel is "s" (noticed by Jin-Jian Zhou)
Incompatible changes in v.6.6:
* If no starting magnetization is set in a non-collinear or spin-orbit
calculation, the magnetization is set to zero and remains zero.
Previously, the magnetization was zero in practise (although numerical
noise could lead to nonzero values) but was not forced to be zero.
* Default value of parameter "diago_david_ndim" changed to 2:
uses less RAM, execution time sometimes shorter, sometimes longer.
* Grouping of inlc values into ranges for different developments.
WARNING: inlc for rVV10 has been changed to inlc=26.
* Conversion from 1D FFT real-space index to 3D positions moved into a
small routine for all cases where such conversion is used
* CP: atomic positions are now in array tau(1:3,1:nat), information on the
type of atom is in array ityp(:). The logic is now the same as for all
other codes and there is no need to re-order atoms or to put ultrasoft
pseudopotentials first, non-conserving second.
* Calls to LAXlib routines changed: module to be included replaced by file
'laxlib.fh', descriptors replaced by integer values
* Interpolation table for Q(G) is in a.u. and no longer in 2pi/a units
* Part of pseudopotential-related code moved to new directory upflib/ and
into library libupf.a. Directory upftools/ is obsolescent.
New in 6.5 branch:
* For non-local functionals of the vdW-DF and rVV10 families the kernel is
now calculated on-the-fly rather than read from file. Thus, the kernel
files vdW_kernel_table and rVV10_kernel_table are no longer needed for
calculations and the kernel generation programs generate_vdW_kernel_table.x
and generate_rVV10_kernel_table.x have been removed. The on-the-fly vdW-DF
kernel calculation does not take long, e.g. ~100 seconds on a single Intel
Xeon 2.20GHz core and ~12 seconds on 8 cores (Intel 2018 compilers); the
rVV10 kernel computes in seconds. Detailed information is available in the
git log commit notes. This work was performed by T. Thonhauser and is
supported by NSF Grant No. 1712425.
* turbo_eels code of TDDFPT module now works with ultrasoft pseudopotentials
and spin-orbit coupling together (Oleksandr Motornyi, Andrea Dal Corso,
Nathalie Vast). lr_sm1_psi.f90 of LR_Modules is rewritten and simplified.
* Stochastic-velocity rescaling as a new thermostat for constant-cell MD as
implemented in dynamics_module (Leonid Kahle, Ngoc Linh Nguyen)
Known problems in 6.5 branch:
* The phonon code in the non-collinear case with the "domag" option does
not work properly: there is a problem with time reversal symmmetry.
Such calculation is currently disabled until a fix is found.
Problems fixed in 6.5 branch :
* at2celldm wasn't properly converting vectors into celldm parameters
in the ibrav=91 case (Tone)
* PP: plot_num=1 wasn't working any longer as expected due to forgotten
local potential term (noticed by Manoar Hossain, NISER)
* DOS calculation wasn't honoring "bz_sum='smearing'" if the nscf
calculation was performed with tetrahedra, contrary to what stated
in the documentation (noticed by Mohammedreza Hosseini, Modares Univ.)
* Time reversal symmetry in tetrahedron routine incorrectly detected
after a restart in phonon (reported by T. Tadano)
* pp.x with plot_num=11 in spin-polarized case was issuing a segmentation
fault error (noticed by Mauricio Chagas da Silva)
* pp.x with plot_num=17 in spin-polarized case was issuing a bogus
error (noticed by Shoaib Muhammad, Sungkyunkwan U.)
* vc-relax with cell_dofree='z' wasn't working exactly as expected
(noticed by Daniel Marchand, fixed by Lorenzo Paulatto)
* Incorrect link to wannier90 package (thanks to Nikolas Garofil)
* Bug in spin-polarized meta-GGA (noticed by Shoaib Muhammad,
Sungkyunkwan U.)
* Unphysical fractional translations (tau/n with n/=2,3,4,6) were not
explicitly discarded, thus leading in unfortunate cases to strange
values for FFT factors and grids. Also: if "nosym" is true, inversion
symmetry flag (invsym) and info on FFT factors (fft_fact) must also
be reset (problem spotted by Thomas Brumme, Leipzig)
* PPACF wasn't working any longer in v.6.4 and 6.4.1 for nspin=2 and
for hybrid functionals (fixed by Yang Jiao, Chalmers)
* option "write_unkg" of pw2wannier90.f90 wasn't working as expected
* Input parameters (for restarting DFPT+U calculations) read_dns_bare
and d2ns_type were missing in the PH input namelist, and moreover
they were not broadcasted.
* Option rescale-T and reduce-T now update the target temperature based on
the previous target temperature, not based on instantaneous temperature
as before.
* cppp.x works again
Incompatible changes in 6.5 branch :
* Major changes inside the exchange-correlation code; XC routines moved
inside modules but no other changes are needed for calling routines
* ibrav=-13 crystal axis converted to a more standard orientation.
Atomic positions in crystal axis for the previous convention can
be converted by applying the transformation (x,y,z) => (y,-x,z)
* Initialization has been reorganized, so some initialization routines
do not perform exactly the same operations as before - should have no
consequences for codes calling "read_file" to start the calculation,
but codes separately calling initialization routines may be affected
* fractional translations "ftau" in FFT grid units no longer existing as
global variables: replaced by "ft", in crystal axis, computed locally
where needed (in real-space symmetrization only)
New in 6.4.1 branch :
* A warning is issued if the lattice parameter seems to be a conversion
factor instead of a true lattice parameter. Conversion should be achieved
with the appropriate options, not with dirty tricks. In the future this
will no longer be allowed
* A warning is issued if ibrav=0 is used for systems having symmetry. If not
properly done this may lead to strange problems with symmetry detection
and symmetrization. Lattice information should be used if available.
Problems fixed in 6.4.1 branch :
* Two bugs fixed in HP: 1) the code was not working correctly when fractional
translations were present, 2) there was a bug in the case when either there
is only one k point, or when k pools are used and some of the pools have
only one k point.
* Restart of ph.x with 2D boundary conditions has been fixed (see gitlab
issue #102)
* XML file correctly written if tetrahedra are used (see gitlab issue #103)
New in version 6.4:
* Experimental version of SCDM localization with k-points, activated like for
k=0 by specifying in &system namelist a value > 0 for "localization_thr".
* It is now possible to limit the number of xml step elements printed out
for relaxation or molecular dynamics simulation, by setting the environment
variable MAX_XML_STEPS. Useful in case of very long trajectories to avoid
issues due to too large file size.
* EPW works with ultrasoft pseudopotentials (F. Giustino, S. Poncé, R. Margine)
* New code hp.x to compute Hubbard parameters using density-functional
perturbation theory (experimental stage) (I. Timrov, N. Marzari, and M. Cococcioni,
Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805)
* The PHonon code works with the Hubbard U correction (experimental stage)
(A. Floris, S. de Gironcoli, E.K.U. Gross, and M. Cococcioni,
Phys. Rev. B 84, 161102(R) (2011);
A. Floris, I. Timrov, B. Himmetoglu, N. Marzari, S. de Gironcoli,
and M. Cococcioni, in preparation)
* XDM now works also for USPP and norm-conserving PP
Problems fixed in version 6.4 (+ = in qe-6.3-backports as well) :
+ Codes reading scf data recomputed celldm parameters also if ibrav=0
This produced confusing output and had the potential to break some codes
+ index not correctly initialized in LSDA phonon with core corrections
+ GTH pseudopotentials in analytical form wrongly computed in some cases
+ projwfc.x not working with new xml format in non-collinear/spinorbit case
+ Starting with .EXIT file present ("dry run") crashed with new file format
+ Some space groups were missing
+ Random MPI crashes with DFT+U due to small discrepancies between values
of Hubbard occupancies on different processors
+ Variable-cell optimization wasn't working with Tkatchenko-Scheffler vdW
+ Atomic occupancies for DFT+U were not correctly written by CP after
switch to new format, due to a mismatch in their definition
+ Phonons with option "nosym" wasn't working
+ Option "noinv" wasn't read from new xml file
* Variable-cell optimization with hybrid functionals wasn't working due
to missing re-initialization (it also crashed during the final scf step)
+ Printout of wall time was sometimes incorrect (courtesy Daniel Pinkal)
+ 'make install' and 'make -jN' cases fixed (maybe)
+ The restart option in turboEELS (turbo_eels.x) with ultrasoft
pseudopotentials was not working.
+ bad format in upf%comment when writing the PP_INFO section of UPF v2 PPs
Incompatible changes in version 6.4 version:
* Charge density in the LSDA case is stored as (up+down, up-down) and no longer
as (up,down). Output data format is unchanged to (up+down, up-down)
* Non-symmorphic operations are always allowed and the FFT grid is made
commensurate. Meaning and usage of input variable "use_all_frac" changed.
* Old format (-D__OLDXML) deleted. Everything should work as before but some
exotic options might have problems. The following utilities no longer work:
- cppp.x (was reading old format only)
- importexport.x (superseded by hdf5 for portable binaries)
- bgw2pw.x (was writing old format only)
* Several routines moved from PHonon/PH to LR_Modules
* Module "wavefunctions_module" renamed "wavefunctions"
* TDDFPT: the variables ecutfock, tqr, and real_space are no longer input
variables of turbo_lanczos.x and turbo_davidson.x. Instead, they are read
from the XML file produced by pw.x. The variable real_space_debug was removed.
Known problems in version 6.4:
* Frequent "dexx is negative" errors with hybrid functionals
* restart of ph.x when using 2D boundary conditions fails see issue#102 on gitLab
* the band_structure element is printed incompletely if tetrahedra are used for sums in the IBZ, see issue #103.
New in 6.3 version:
* New implementation, using a more robust algorithm for the Wigner-Seitz
construction in EPW (Samuel Ponce and Carla Verdi)
* New application for optical spectra computation using optimized basis sets
(Paolo Umari, Nicola Marzari and Giovanni Prandini).
* Improved interface between TDDFPT and Environ using plugins( Oliviero Andreussi)
* Improved FFT threading (Ye Luo, Argonne)
* EXX: ACE can be projected on arbitrary number of orbitals
Slight change in SCF convergence with ACE (dexx) properly
accounting for difference between 2*<new|V(old)|new>
and <new|V(old)|new> + <old|V(new)|old> (see "fock3" term)
SCDM and localized exchange is now compatible with ecutfock
Localized exchange can deal with virtual orbitals (empty bands)
(Ivan Carnimeo)
* Spin-polarized X3LYP (experimental)
* EPW: Electronic transport (Boltzmann transport equation)
Iterative Boltzmann transport equation (experimental)
Improved way to compute Wigner-Seitz vectors
Cumulant treatement (model)
Possible screening
Support for exclude bands
Calculation of velocity beyond the local approximation (experimental)
Problems fixed in 6.3 version:
* Stress with hybrid functionals and Gamma point was grossly wrong
(5ed148646)
* EPW: Velocity in the dipole approximation was unstable because of
G-vector ordering.
* Real-space augmentation functions were crashing with -nt N option
* Calculation of ELF wasn't always working due to a bad usage of FFT
descriptors - noticed by Enrique Zanardi Maffiotte (commit a86fb75d)
* Workaround for gfortran bug in FoX (commit 5b36b697) and for pgi+openmp
bug (f43e72c9)
* Reading of starting wavefunctions from file, including restart case,
wasn't always working as expected. This might be at the origin of
mysterious "davcio errors" (April 18, 2018)
* Parameters for electric fields were not saved to the new XML file, thus
breaking some forms of postprocessing (noticed by Thomas Brumme and
Giovanni Cantele, fixed April 18, 2018)
* Bug in reading (with FoX) the augmentation part of pseudopotentials in
upf v.2 format. The bug shows up only for PPs generated using David
Vanderbilt's code, yielding a mysterious message "Error in scalartorealdp
Too few elements found" (March 20, 2018)
* LDA+U for spin-orbit (kind=1) was crashing for one k-point, trying to read
data not previously saved (noticed by Christof Wolf, Feb 8, 2018)
* ibrav =-13 wasn't documented and did not recognize the correct parameter
cosBC (noticed by Jose' Conesa, Jan 26, 2018)
* Yet another problem with the final scf step in a vc-relax calculation: if
restarted from an interrupted calculation, the final step was trying to
read the charge density with a different number of G-vectors (Jan 23, 2018)
* CP with LDA+U: the choice of the LDA+U manifolds from atomic wavefunctions
was sometimes not working properly due to a missing check (Jan 22, 2018)
* pw2bgw.x fixed, courtesy G. Samsonidze (Jan.16, 2018)
* Band parallelization was broken in one of the last commits
just before v.6.2.1 (Dec.23, 2017)
* TDDFPT in "lr_addus_dvpsi.f90" had a bug for systems with USPP
and more than 2 atoms (Dec.22, 2017) (Oleksandr Motornyi,
Michele Raynaud, Iurii Timrov, Nathalie Vast, Andrea Dal Corso)
* Phonons with images wasn't working in v.6.2.1 with old PP files
containing "&" in the header section (Dec.20, 2017)
* PWscf in "manypw" mode wasn't working due to a bad IF (Dec.12, 2017)
Known problems in 6.3 version:
* CP does not compile if the old XML format is enabled (-D__OLDXML)
* the 'make install' and 'make -j' commands do not work
Incompatible changes in 6.3 version:
* EPW: Removal of q-point paralelization (not very used and generated large code
duplication) ==> removal of the parallel_k and parallel_q input variables.
* various subroutines computing gradients and similar quantities using FFTs
have been harmonized and collected into Modules/gradutils.f90
* subroutine "ggen" split into two subroutines: "ggen" takes care of
G-vectors for the FFT grid only, "ggens" for the subgrid only
* FFT interfaces fwfft, invfft now accept only 'Rho', 'Wave', 'tgWave'.
Together with FFT descriptor, these options cover all cases.
* Structure for 'custom' FFT (exx_fft) deleted from exact exchange code,
FFT descriptor dfftt and a few variables used instead
(a different exx_fft structure is still present in GWW)
* FFT indices nl, nlm, nls, nlsm, moved from their previous location
(gvect, gvecs) into FFT descriptors (dfft* structures)
* Development moved to GitLab
New in 6.2.1 version:
* Spin-polarized SCAN meta-GGA; spin-unpolarized stress for meta-GGA
(Hsin-Yu Ho and Marcos Calegari Andrade)
* Interface with Grimme's DFT-D3, as repackaged by Bálint Aradi
(Miha Gunde and Layla Martins-Samos)
* Phonons for two-dimensional systems (Thibault Sohier et al.)
Problems fixed in 6.2.1 version:
* PWscf in "driver" mode with i-Pi wasn't working with k-points and
wasn't honoring options for interpolation - fixed by Przemyslaw Juda
(r14037)
* Restart in phonon wasn't working with tetrahedra (r14029)
and for USPP/PAW at q != 0 (r14034-14036)
* QM-MM interface with LAMMPS was broken in v.6.2 (r14006-14008)
* NASTY BUG IN META-GGA WITH LIBXC (tpss, tb09, scan): incorrect results -
fixed by Hsin-Yu Ho and Marcos Calegari Andrade (r14000, 14004-5, 14027)
* Electron-phonon with ibrav=0 not working due to a mismatch between
what is written and what is read in "fildyn" (r13999)
* Tetrahedra with "old" XML format working again (r13993)
* Option "-in file" for fermi_proj.x and fermi_velocity.x was not working
in serial execution; fermisurfer_example/ was missing (r13986). Also:
Fermi velocity in vfermi.frmsf was 4*celldm(1) times bigger than in
fermisurfer (reported by Victor Chang, fixed by Mitsuaki Kawamura, r14033)
* Inconsistent "short name" for DFT was breaking Perdew-Wang pseudopotentials
(r13975)
* Yet another problem with last scf step in vc-relax, present since v.6.1:
if no atoms of a given kind were present, there was a division by zero
and a NaN in starting magnetization (reported by Malte Sachs) (r13971)
* FFT's for ARM libraries were broken (r13956,13959, courtesy Jason Wood)
Known problems in 6.2.1 version:
* pw2bgw.x not working
* QM-MM not yet working; COUPLE interface not aligned with new parallelism
* New format for charge density no longer allows to perform a non-scf
calculation with k-points starting from a scf calculation at Gamma
* NEB with one k-point per pool requires "wf_collect=.false.", because
update_neb is not updated for the new format
Incompatible changes in 6.2.1 version:
* __OPENMP with two underscores (set by configure) replaced by _OPENMP
with one underscore (automatically set by all OpenMP-aware compilers)
* "Old" xml input file deleted
New in 6.2 version:
* SCAN functional with libxc v.3; bands with meta-GGA can be computed
(Davide Ceresoli)
* EXX with localization (experimental)
* Stress calculation is enabled in ESM
“starting_charge” option added to SYSTEM namelist
* Unscreened hybrid vdW-DF (JCP 146, 234106 (2017), contributed by
Per Hyldgaard and Jeff Neaton
Fixed in 6.2 version
* DFPT with constrained magnetization for insulators wasn't working
(r13915)
* virtual.x was linking a duplicate obsolete "pseudo" module, leading to
"unrecognized dft" error (fix provided by Stefano Dal Forno, r13910)
* NEB + EXX works again (r13851)
* Under some circumstances (k-points, reduced ecutfock, other unclear
reasons), EXX with reduced cutoff wasn't giving accurate results,
due to a mismatch between the ordering of G-vectors in the original
FFT grid and in the grid for ecutfock. Also fixed: incorrect indices
of -G (used in Gamma-only case) when nr1 /= nr2 (r13833)
* Variable-cell glitches: with EXX, G-vectors used in the FFT of 1/|r-r'|
should be rescaled as well (courtesy Satomichi Nisihara) (r13817);
with tetrahedra, deallocation must be done only at the end (r13932).
* Bug in DFPT with tetrahedra and in "fermisurfer", plus some extensions
to el-ph with tetrahedra (Mitsuaki Kawamura) (r13806).
* EXX with k-points and pool parallelization was occasionally crashing
due to questionable custom FFT grid initialization (r13728+r13835)
* ESM energy and forces for 'bc2' case and nonzero esm_efield were not
correct (r13727). Also: problem with restart in NEB with ESM fixed
* __USE_3D_FFT was broken since v.6.0 (r13700, r13706)
* Some constants in the definition of PBE functionals were truncated to
6 significant digits. While not a bug, this could lead to tiny differences
with respect to previous results and other XC implementations (r13592)
* Examples for magnetic anisotropy with force theorem were not properly
updated (r13534)
* Orthogonalization of Hubbard manifold in LDA+U with non-default values
of U_projection_type was not properly done in v.6.0 and 6.1 (r13529)
Thanks to Andrea Ferretti and Mike Atambo for fixing this.
* Bug in parallel FFT when task groups are used and the number of XY planes
is not a multiple of the number of MPI tasks and of task groups (r13489)
* Born effective charges with "Zeu" method were not correctly computed
when both GGA and core corrections were present (r13474 and r13481).
Thanks to Vineet Kumar Pandey for reporting the problem.
* reset_grid wasn't resetting grid properly if k1,k2,k3=0. Thanks to
Giuliana Barbarino (r13462)
* EXX in non-collinear/spin-orbit case wasn't correct (r13453)
* Fixed a small bug in two subroutines only called by Environ (r13451)
* Out-of-bounds error in hybrid functionals with LSDA, Gamma tricks and
2 pools (r13448)
* EPW: in v.6.1 there was a mismatch between symmetry operations in PW
and in EPW. It affected results of v.6.1 only in the presence of
fractional translations incommensurate with the FFT grid. (r13443)
* FFTXlib: the case in which the smooth and dense grids have the same FFT
dimensions along x and y but different along z was incorrectly treated,
leading to strange error messages. (r13439 and r13445)
* There was a small inconsistency in the vdW-DF kernel generating routine
"generate_vdW_kernel_table.f90", not affecting in any significant way
the results. It is anyway recommended to re-generate the kernel file.
Thanks to C.Y. Ren for noticing this. (r13438)
Incompatible changes in 6.2 version:
* MAJOR restructuring of the distribution:
- diagonalizers moved to KS_Solvers/
- general utility modules moved to UtilXlib/
* MAJOR restructuring of parallel FFTs, affecting ordering of real-space
arrays
* Restructuring of C routines, introduction of ISO_C_BINDING:
- memstat moved to module wrappers
- f_wall and f_tcpu, in module mytime, replace previous fortran wrappers
for cclock and scnds, respectively. The latter remain as C functions.
- fft_defs.h and related configure and makedep stuff deleted
* module pwcom no longer contains modules gvect, gvecs, references to
some variables in modules constants, cell_base
* The new XML format with schema is now the default. Use configure option
"--disable-xml", or add -D__OLDXML to MANUAL_FLAGS in make.inc, to revert
to the old xml format. IMPORTANT NOTICE: the new format is incompatibile
both with the "old" format and with the previous "new" one: files may be
in different locations with different names and contain different data.
IMPORTANT NOTICE 2: the "collected" format is now the default
IMPORTANT NOTICE 3: the new format uses FoX instead of iotk
* Hybrid functionals: ACE is now the default for scf calculations (it wasn't
in 6.1 contrary to what previously stated in this file); it is disabled
for TD-DFPT. See variable "use_ace".
New in 6.1 version:
* Hybrid functionals: Band parallelization over pair of bands, contributed
by Taylor Barnes et al, https://doi.org/10.1016/j.cpc.2017.01.008
* Hybrid functionals with PAW now work
* Optimized tetrahedron method, contributed by Mitsuaki Kawamura, U. Tokyo
* PostProcessing: pp.x can now plot many bands in a single run.
Contributed by Leopold Talirz, U. York
Incompatible changes in 6.1 version:
* Routine h_psiq deleted, replaced by h_psi
* Many variables related to tetrahedron method moved around
* Functions set_sym and find_sym no longer require FFT grid dimensions as
input arguments, no longer force consistency of symmetries with FFT grids
Fixed in 6.1 version
* TDDFPT: the keyword ltammd was missing in the namelist lr_dav
* PW: real instead of complex constants in two ZGEMM calls could lead
to NaN's in DFT_U forces with some compilers (e.g. PGI) (r13289)
* pwi2xsf utility, also used in XCrysDen: various fixes (r13197)
* PP: incorrect results in "projwfc.x" with PAW projection due to a missing
line (r13121); crash in pw_export.x" due to dumb error (r13189);
incorrect Fermi energy used in calculation of magnetic anisotropy
with force theorem (r13335)
* PW: final scf step in variable-cell calculation could crash
due to missing reset of FFT dimensions (r13116)
* FD: dangerous "q==0" check in matdyn.f90 (r13109)
* Misc errors in new schema-based xml I/O (r13110, r13113)
* CPV: stress and potential in nonlocal vdw-DF case were not correctly
computed (r13102, r13143)
* PWGui: double-hyphen glitch with old tcllib for NEB (r13101)
* GWW wasn't working at all (r13099, r13100, r13106)
* PW with hybrid functionals:
- LSDA with Gamma tricks and 2 pools did not work (r13158)
- ACE energy slightly off, leading to crash, for metals (r13095)
and for USPP (r13111)
- small error in gamma-only USPP hybrid calculations using G space
could lead to crashes (r13142)
* Some Wyckoff site labels were incorrect (r13083, r13124)
Also: symmetry analysis improved (r13094)
New in 6.0 version:
* Socket interface with i-PI universal force engine (ipi-code.org)
* New I/O: XML data file according to the XML Schema, initial implementation
of HDF5 binary files (experimental, activate with -D__XSD and -D__HDF5)
* Non-collinear magnetism implemented in epsilon.x, code restructuring
(Tae-Yun Kim, Andrea Ferretti, Cheol-Hwan Park)
* Lin Lin's ACE (Adaptively Compressed Exchange) for hybrid functionals
(experimental, activate with -D__EXX_ACE) (Ivan Carnimeo)
* Improved real-space treatment of Q and beta functions with Fourier
filtering (Stefano de Gironcoli)
* Support for new, improved Goedecker-Hutter-Teter pseudopotentials
generated by Santana Saha (Sebastiano Caravati)
* EPW: Automatic documentation using Ford
* EPW: Restart after epmatwp1 is written with arbitrary number of cores
* EPW: Electron and Phonon bandstructure can now be computed using band_plot
with etf_mem true or false.
* EPW: The test-farm now checks 5 representative examples and the associated
accuracy
* Netlib LAPACK updated, easy to update going forward
* Added support to modern ELPA (2016.05 and 2015.11)
* Added emacs modes for editing QE input, in GUI/QE-modes (Tone Kokalj)
Fixed in 6.0 version:
* TDDFPT, PWCOND, GWW: redirection to /dev/null broke Windows executable
(commit 12357)
* PDOS in the non-collinear case was broken by recent changes in indexing
(courtesy Mitsuaki Kawamura) (commit (12366)
* Incorrect format (old version) of the dynamical matrix if ibrav=0 in PHCG
(commit 12367,12369) and incorrect format if more than 99 atoms
(commit 12393) (courtesy Shaofeng Wang)
* disk_io='high' crashing in MD runs (courtesy David Strubbe)
(commit 12388)
* Fix for NEB+hybrid functionals (courtesy Davide Colleoni)
(commit 12391)
* Incorrect Wyckoff site labels for group #138, origin_choice=2
(courtesy Marton Voros) (commit 12426)
* PHonon: support for Goedecker-Hutter-Teter pseudopotentials was missing
(courtesy of Sebastiano Caravati)
* turboTDDFPT: Problem if empty states were also computed.
* NEB did not recognize its own input if white spaces were present at the
right of NEB cards (commit 12816)
* startingwfc='file' with wavefunctions in collected format could yield a
bogus "unit not open" error (commit 12913)
* PW and CP: possible out-of-bound error in TS-vdW due to incorrect
allocation of array UtsvdW (commit 12917)
* EPW: Correct Wannier localization with spinors
* EPW: Correct Wannier localization with spinors
* EPW: Electronic velocities in the local approximation now works correctly
with skipped bands and spin-orbit coupling
Incompatible changes in 6.0 version:
* Support for AIX removed
* The hamiltonian h_psi no longer needs "npw" and "igk" to be initialized
via module "wvfct", but it needs "current_k" to be set to the index of
the current k-point
* k-point dependent variables npw, igk, and (in LR codes) npwq, igkq,
become local and point to global variables "ngk" and "igk_k", via the
k-point index "ik" or, in LR codes, via "ikks" and "ikkq" indices.
The global variables are computed once, stored in memory, no I/O is done.
Variable "iunigk" deleted (contained unit for I/O of indices).
* "nbnd_occ" variable is now dynamically allocated
* Duplicated and confusing "outdir" variable removed from "io_files"
* Due to frequent problems with mailers, "make.sys" is renamed "make.inc"
* "allocate_fft" no longer calls "data_structure" to compute dimensions
of the various grids: it just allocates FFT arrays
* QE-GPU plugin not compatible with 6.x (new version is WIP)
* Configure options "--with-internal-lapack" & "--with-internal-blas" have
been replaced by a single "--with-netlib". Netlib LAPACK is self-compiled
(and also Netlib BLAS which is packaged with it).
* * * * *
New in 5.4 version:
* Calculation of the Magnetic anisotropy energy is implemented (in the limit
of small spin-orbit coupling) using the Force theorem (A. Smogunov)
* Support for FFT with ARM Performance Library (-D__ARM_LIB) added (F. Spiga)
* Non-blocking FFT communications (-D__NON_BLOCKING_SCATTER) (C. Cavazzoni)
* Bethe-Salpeter equation added to GWL (P. Umari)
* Support for QM-MM using MPI (C. Cavazzoni and M. Ippolito)
* Phonons with vdw-DF (S. de Gironcoli and R. Sabatini) and with DFT-D2
(P. Giannozzi and F. Masullo)
* Addition of EPW to compute electron-phonon properties using Wannier
interpolations (S. Poncé, E. R. Margine, C. Verdi, and F. Giustino).
Fixed in 5.4 version:
* New configure wasn't working properly for some Macintosh due to a
missing line (commit 11976) and on BG (commit 12333)
* Possible conflict between FFTW in MKL and in Modules/fftw.c solved
(commit 11980)
* Incorrect printout from bands.x for nspin=2 (commit 12064)
* parallel make broken by missing dependency (commit 12076)
* generate_vdW_kernel was crashing in parallel on more than 210 processors
(210 = default number of different q_i and q_j pairs) (commit 12077)
* Incorrect normalization in epsilon.f90 for nspin=2, some inaccuracy
for 'mv' and 'mp' smearing (courtesy of Tae Yun Kim and Cheol-Hwan Park,
Seoul National University) (commit 12082)
* Incorrect sum over pools in epsilon.f90 for nspin=2 (courtesy of Mariella
Ippolito, CINECA) (commit 12218)
* Hybrid functionals with USPP and k-point parallelization now work
(commit 12242)
* Raman with no symmetry wasn't working properly due to bad logic of
routines symmatrix3 and symtensor3 (courtesy of Marc Blanchard and
Michele Lazzeri, IMPMC) (commit 12334)
Incompatible changes in 5.4 version:
* Directories PW/tests/ and CPV/tests/ deleted, superseded by "testcode"
tests in test-suite/
* k+G indices "igk" no longer written to and read from file (PW only,
will be extended to all codes)
* Matrix inversion routines merged into "invmat" in module matrix_inversion
* Module "gvecw", in Modules/gvecw.f90, includes previous CP module "gvecw"
and several PW variables taken out from module "wvfct":
qcutz, ecfixed, q2sigm, ecutwfc
New variable gcutw=ecutwfc/tpiba2 used also in PW every time "gk_sort"
is called - gcutw is initialized at startup or when data files are read
* Common modules for linear-response codes moved to new directory LR_Modules/
* Routines for subspace diagonalization moved to LAXlib/
* flib/ directory deleted, routines in flib/ moved to Modules/
* * * * *
New in 5.3.0 version:
* projwfc.x: PDOS with PAW projectors and all-electron basis functions
* X3LYP hybrid functional (using VWN_1_RPA)
* B3LYP hybrid functional (using VWN) and B3LYP-V1R (using VWN_1_RPA)
* New modular configure
Fixed in 5.3.0 version:
* projwfc.x: When pw.x was run on a different number of processors and
twfcollect was not true, projwfc.x was silently giving wrong results.
Thanks to Hande Toffoli for reporting.
* Usage of "~" in pseudo_dir is sometimes acceptable by fortran but not
by C. If so, a message is printed instead of weird characters in MD5.
* PHonon: Gamma-specific code segfaulting with GGA
* NaN's in stress with nonlocal functionals when the physical dimensions of
FFT arrays is larger than the true ones and arrays are padded with zeros
* pw.x: "task-group" parallelization wasn't working properly when the number
of bands was smaller than the number of task groups. Affects v.5.2.1.
* TDDFPT: lrpa (Random Phase Approximation) keyword was not present in
the namelist for turbo_lanczos.x code. The turboEELS code was not
working correctly with just one k point; for metals there were wrong
weights leading to small errors near the Fermi level; the code was not
working correctly with ultrasoft PP's.
* pw.x: stress with TS-vdw wasn't correct - courtesy of Thomas Markovich
* The local correlation energy of B3LYP hybrid functional wasn't the "true"
one for B3LYP. This caused discrepancies up to of a few tenths of eV
in Kohn-Sham energies with respect to the "true" B3LYP. VWN is used
to define the LDA correlation. B3LYP-V1R (B3LYP using VWN_1_RPA instead)
has also been added.
* Constrained dynamics in pw.x wasn't completely correct
Incompatible changes in 5.3.0 version:
* Standard F2003 calls to: get_environment_variable, get_command_argument,