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qe6.5 Official Tag for the production version 6.5 of Quantum ESPRESSORelease qe6.5
New in 6.5 branch:
 For nonlocal functionals of the vdWDF and rVV10 families the kernel is now calculated onthefly 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 onthefly vdWDF 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 spinorbit coupling together (Oleksandr Motornyi, Andrea Dal Corso, Nathalie Vast). lr_sm1_psi.f90 of LR_Modules is rewritten and simplified.
 Stochasticvelocity rescaling as a new thermostat for constantcell MD as implemented in dynamics_module (Leonid Kahle, Ngoc Linh Nguyen)
Known problems in 6.5 branch:
 The phonon code in the noncolinear 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 ibtrav=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 spinpolarized case was issuing a segmentation fault error (noticed by Mauricio Chagas da Silva)
 pp.x with plot_num=17 in spinpolarized case was issuing a bogus error (noticed by Shoaib Muhammad, Sungkyunkwan U.)
 vcrelax 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 spinpolarized metaGGA (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 rescaleT and reduceT now update the target temperature based on the previous target temperature, not based on instantaneous temperature as before.
Incompatible changes in 6.5 branch :
 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 realspace symmetrization only)

qe6.5MaX This the 6.5MaX release of Quantum Espresso

qe6.4.1 New minor release mostly containing bug fixesRelease qe6.4.1
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)

qe6.4 Quantum espresso version 6.4Release qe6.4
New in version 6.4:
 Experimental version of SCDM localization with kpoints, 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 densityfunctional 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 normconserving PP
Problems fixed in version 6.4:
 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 noncolinear/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
 Variablecell optimization wasn't working with TkatchenkoScheffler 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
 Variablecell optimization with hybrid functionals wasn't working due to missing reinitialization (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, updown) and no longer as (up,down). Output data format is unchanged to (up+down, updown)
 Nonsymmorphic 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

qe6.3 Final release of version 6.3Release qe6.3
Quantum Espresso 6.3
Release notes may be found here
Click here to download the sources in in .tgz format or chose other formats using the cloud button beside.
Documentation is attached
user_guide.pdf developer_man.pdf pw_guide.pdf cp_guide.pdf PHonon_guide.pdf

qe.6.3rc2 Second release candidate for 6.3

qe6.2.1 New release of Quantum Espresso with some new features and several bugfixes. See Release notes. Since this tag development will continue on this repository.Release qe6.2.1
click here to download the tar.gz archive for this release.
Using the cloud download button on the right to select different archive formats.
IMPORTANT NOTE FOR QE_GIPAW USERS: in file install/plugins_list, replace lines
 GIPAW=qegipaw6.2
 GIPAW_URL=$(URL)$(GIPAW).tar.gz
with
 GIPAW=qegipaw6.2
 GIPAW_URL=https://github.com/dceresoli/qegipaw/archive/6.2.tar.gz
Then, "make gipaw". You will get an error. In GIPAW/src/paw_gipaw.f90, change
 use upf_module, only: scan_begin, scan_end
(appears twice) into
 use read_upf_v1_module, only: scan_begin, scan_end
In GIPAW/src/Makefile.in, modify line
 (cd ../bin; ln sf ../src/gipaw.x .)
as
 (cd $(TOPDIR)/bin; ln sf ../GIPAW/src/gipaw.x .)
Then, "make gipaw" again
New in 6.2.1 version:

Spinpolarized SCAN metaGGA; spinunpolarized stress for metaGGA (HsinYu Ho and Marcos Calegari Andrade)

Interface with Grimme's DFTD3, as repackaged by Bálint Aradi (Miha Gunde and Layla MartinsSamos)

Phonons for twodimensional systems (Thibault Sohier et al.)
Problems fixed in 6.2.1 version:

PWscf in "driver" mode with iPi wasn't working with kpoints 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 (r1403414036)

QMMM interface with LAMMPS was broken in v.6.2 (r1400614008)

NASTY BUG IN METAGGA WITH LIBXC (tpss, tb09, scan): incorrect results  fixed by HsinYu Ho and Marcos Calegari Andrade (r14000, 140045, 14027)

Electronphonon 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 PerdewWang pseudopotentials (r13975)

Yet another problem with last scf step in vcrelax, 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

QMMM not yet working; COUPLE interface not aligned with new parallelism

New format for charge density no longer allows to perform a nonscf calculation with kpoints starting from a scf calculation at Gamma

NEB with one kpoint 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 OpenMPaware compilers)

"Old" xml input file deleted

qe6.2.0 Quantum Espresso Release 6.2.0Release qe6.2.0
Known problems in 6.2 version:
 New format for charge density no longer allows to perform a nonscf calculation with kpoints starting from a scf calculation at Gamma
New in 6.2 version:

SCAN functional with libxc v.3; bands with metaGGA can be computed (Davide Ceresoli)

EXX with localization (experimental)

Stress calculation is enabled in ESM “starting_charge” option added to SYSTEM namelist

Unscreened hybrid vdWDF (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 (kpoints, reduced ecutfock, other unclear reasons), EXX with reduced cutoff wasn't giving accurate results, due to a mismatch between the ordering of Gvectors in the original FFT grid and in the grid for ecutfock. Also fixed: incorrect indices of G (used in Gammaonly case) when nr1 /= nr2 (r13833)

Variablecell glitches: with EXX, Gvectors used in the FFT of 1/rr' 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 elph with tetrahedra (Mitsuaki Kawamura) (r13806).

EXX with kpoints 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 nondefault 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 noncolinear/spinorbit case wasn't correct (r13453)

Fixed a small bug in two subroutines only called by Environ (r13451)

Outofbounds 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 vdWDF kernel generating routine "generate_vdW_kernel_table.f90", not affecting in any significant way the results. It is anyway recommended to regenerate 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 UtilsXlib/
 MAJOR restructuring of parallel FFTs, affecting ordering of realspace 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 "disablexml", or add D__OLDXML to MANUAL_FLAGS in make.inc, to revert to the old xml format. IMPORTANT NOTICE: the 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 TDDFPT. See variable "use_ace".

qe6.1.0 Quantum ESPRESSO v6.1Release qe6.1.0
Quantum ESPRESSO v6.1
Date: March 3rd, 2017 Revision: r13369
New in 6.1 version:
 Hybrid functionals: Band parallelization over pair of bands, contributed by Taylor Barnes et al, http://dx.doi.org/10.1016/j.cpc.2017.01.008
 Hybrid functionals: ACE is now the default
 Hybrid functionals with PAW now work
 Optimized tetrahedron method, contributed by Mitsuaki Kawamura, U. Tokyo
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)
 PW: final scf step in variablecell calculation could crash due to missing reset of FFT dimensions (r13116)
 FD: dangerous "q==0" check in matdyn.f90 (r13109)
 Misc errors in new schemabased xml I/O (r13110, r13113)
 CPV: stress and potential in nonlocal vdwDF case were not correctly computed (r13102, r13143)
 PWGui: doublehyphen 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 gammaonly USPP hybrid calculations using G space could lead to crashes (r13142)
 Some Wyckoff site labels were incorrect (r13083, r13124)
 Symmetry analysis improved (r13094)

qe6.0.0 Quantum Espresso Version 6.0Release qe6.0.0
New in 6.0 version:
 Socket interface with iPI universal force engine (ipicode.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)
 Noncollinear magnetism implemented in epsilon.x, code restructuring (TaeYun Kim, Andrea Ferretti, CheolHwan Park)
 Lin Lin's ACE (Adaptively Compressed Exchange) for hybrid functionals (experimental, activate with D__EXX_ACE) (Ivan Carnimeo)
 Improved realspace treatment of Q and beta functions with Fourier filtering (Stefano de Gironcoli)
 Support for new, improved GoedeckerHutterTeter 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 testfarm 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/QEmodes (Tone Kokalj)
Fixed in 6.0 version:
 TDDFPT, PWCOND, GWW: redirection to /dev/null broke Windows executable (commit 12357)
 PDOS in the noncolinear 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 GoedeckerHutterTeter 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 outofbound error in TSvdW 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 spinorbit 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 kpoint
 kpoint dependent variables npw, igk, and (in LR codes) npwq, igkq, become local and point to global variables "ngk" and "igk_k", via the kpoint 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
 QEGPU plugin not compatible with 6.x (new version is WIP)
 Configure options "withinternallapack" & "withinternalblas" have been replaced by a single "withnetlib". Netlib LAPACK is selfcompiled (and also Netlib BLAS which is packaged with it).

qe5.4 Quantum Espresso v5.4Release qe5.4
New in 5.4 version:
 Calculation of the Magnetic anisotropy energy is implemented (in the limit of small spinorbit coupling) using the Force theorem (A. Smogunov)
 Support for FFT with ARM Performance Library (D__ARM_LIB) added (F. Spiga)
 Nonblocking FFT communications (D__NON_BLOCKING_SCATTER) (C. Cavazzoni)
 BetheSalpeter equation added to GWL (P. Umari)
 Support for QMMM using MPI (C. Cavazzoni and M. Ippolito)
 Phonons with vdwDF (S. de Gironcoli and R. Sabatini) and with DFTD2 (P. Giannozzi and F. Masullo)
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 CheolHwan 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 kpoint 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 testsuite/
 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 linearresponse codes moved to new directory LR_Modules/
 Routines for subspace diagonalization moved to LAXlib/
 flib/ directory deleted, routines in flib/ moved to Modules/

qe5.3 Quantum Espresso v5.3Release qe5.3
New in 5.3.0 version:
 projwfc.x: PDOS with PAW projectors and allelectron basis functions
 X3LYP hybrid functional (using VWN_1_RPA)
 B3LYP hybrid functional (using VWN) and B3LYPV1R (using VWN_1_RPA)
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: Gammaspecific 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: "taskgroup" 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 TSvdw 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 KohnSham energies with respect to the "true" B3LYP. VWN is used to define the LDA correlation. B3LYPV1R (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, command_argument_count, flush, are used everywhere instead of wrappers. Some old compilers may no longer work and must be considered unsupported.
 Old Fermi Surface plotting tools kvecs_FS.f, bands_FS.f90, in PW/tools/, replaced by new code PP/src/fermisurface.f90
 Reshuffling of FFTrelated modules: "gather_" and "scatter_" routines moved from module fft_base to module scatter_mod
 All FFTrelated code moved to FFTxlib/
 Linear algebra parallelization made independent of its parent communicator by introducing variable ortho_parent_comm, addressing the whole group. In PW ortho_comm is now a subcommunicator of intra_pool_comm and nolonger of intra_bgrp_comm.

qe5.2.1 Quantum Espresso 5.2.1Release qe5.2.1
New in 5.2.1 version:
 svdWDF, a proper spin version of vdWDF (PRL 115, 136402 (2015); courtesy of Timo Thonhauser)
 XSpectra: various improvements, extension to L_23 edges
 ESM: various improvements, constantbias (PRL 109, 266101 (2012)) calculations for both pw.x and neb.x (courtesy of Minoru Otani)
Incompatible changes in 5.2.1 version:
 "pot" parallelization level, no longer used, removed
 Obsolete calls to SCSL and SUNPERF library FFTs removed
Fixed in 5.2.1 version:
 PW: incorrect calculation of maximum number of plane waves could lead to error exit with hybrid functionals and ultrasoft pseudopotentials
 PW: cell_dofree = '2Dshape' wasn't working as expected
 PW: a few do loops included more FFT planes than physical ones in real space, leading to inaccuracies in realspace augmentation charge and xdm, only if the number of processors nproc_bgrp was not a divisor of nr3
 XSpectra: v.5.1.2 and 5.2.0 contained a bug in parallelization that could lead to incorrect results
 TDDFPT: mismatch between actual and expected format of save file
 Various fixes for compilation on NAG compiler

qe5.2.0 Quantum Espresso v5.2.0Release qe5.2.0
Incompatible changes in 5.2.0 version:
 various "gather" and "scatter" routines removes and replaced by two interface routines gather_grid, scatter_grid, valid for all FFT grids and for both real and complex arrays; realspace_grid_init_custom and realspace_grids_init merged into realspace_grid_init, for each grid
 __STD_F95 preprocessing option removed: all compilers that do not allow allocatable arrays in derived types are no longer supported
New in 5.2.0 version:
 GoedeckerHutterTeter pseudopotentials directy supported in analytical form (courtesy of Sebastiano Caravati)
 PW: Hybrid functionals with reduced cutoff for Vx\psi should now work also with kpoints and for stress calculation
 PW: realspace treatment of augmentation charges in USPP and PAW can be used in (fixedcell) structural relaxation as well
 PW: speedup of USPP with full Gspace treatment of augmentation charges
 PW: Hybrid functionals for USPP now working
Fixed in 5.2.0 version:
 PP: projwfc.x wasn't working any longer for noncolinear case without spinorbit in 5.1.x versions
 PW: ordering of beta functions incorrect in USPP + hybrid functionals.
 PW: floatingpoint error could occur in rVV10 functional

qe5.1.2 Quantum Espresso v5.1.2Release qe5.1.2
New in 5.1.2 version:
 PW: Hybrid functionals for USPP and PAW still have problems, disabled
 code "molecularpdos.x" computing PDOS on selected molecular orbitals separately computed (courtesy of Guido Fratesi)
 TDDFPT: a few more options, improved documentation, compatibility with "Environ" plugin
 Added spinpolarized b86r exchange (courtesy of Ikutaro Hamada)
Incompatible changes in 5.1.2 version:
 XSpectra: variable ef_r, used to eliminate the occupied states from the spectrum, replaced by new variable xe0
 PHonon: input variable iverbosity => verbosity
 The (undocumented) *.evp file of CP uses a slightly different format (equally undocumented) since v.5.1.1. In order to use original format, compile with __OLD_FORMAT preprocessing variable on.
Fixed in 5.1.2 version:
 Option wf_collect wasn't working with LSDA and one kpoint per pool
 Restarting from interrupted calculations could be spoiled by options "startingwfc" and "startingpot": warning added
 Bug in spacegroup generator in the monoclinic case.
 atomic: a small bug was preventing the generation of nonPAW pseudopotentials with GIPAW reconstruction data
 Changes made in rev.10251 had broken pw.x pw2casino when just one kpoint per processor was present. Also: pp converter from upf to casino produced invalid pp for Z>=10 due to insufficient format
 Symmetry printout could lead to error exit in same cases
 Restarting from incomplete calculation could lead in some cases to mysterious crashes due to usage of unitialized communicator
 PH: option only_init + US or PAW was not working.

qe5.1.1 Quantum Espresso v5.1.1Release qe5.1.1
Incompatible changes in 5.1.1 version:
 Regularization of DFT names for nonlocal functionals: "vdwdf3" replaced by "vdwdfobk8" "vdwdf4" and "optb86bvdw" replaced by "vdwdfob86" "revvdwdf2" replaced by "vdwdf2b86r" Explanation: We have tried to unify the naming convention of the vdWDF family of functionals built on "Dion et al., PRL 92, 246401 (2004)." Within this family, numbering should be used for different nonlocal pieces of the functionals, such as vdWDF2. If functionals only change the (semi)local contribution, the choice of (semi)local functional should be attached at the end of the name, such as vdWDFC09 or vdWDFcx.
New in 5.1.1 version:
 CP: Hybrid functionals with Wannier functions
 Added possibility to provide structure via spacegroup number and Wyckoff positions (experimental)
 Added vdWDFcx, Berland and Hyldgaard, PRB 89, 035412 (2014) (courtesy of Timo Thonhauser)
 PW: TB09 metaGGA functional (requires libxc)
 PW: the code can capture "signals". typically sent by batch queues when allowed time is close to expire, and terminate gracefully. Experimental, to be enabled at compile time (see the user guide)
 TDDFPT: Implemented a restart option in turbo_Davidson
Fixed in 5.1.1 version:
 PWscf: energy related to external forces wasn't correct
 CP: Wannier functions dynamics with nspin=2 wasn't working
 PWscf: restart in variablecell case wasn't working in v.5.1
 pot_extrapolation='none' was crashing with a bogus error message
 PHonon: the recently introduced fix to the G=0 component of the deformation potential at q=0 was not working properly
 Kernel table for rVV10 nonlocal functional was not written to file, breaking restart and postprocessing (no problem for scf)
 Strange compilation bug on some IBM machines
 Minor bug plus OpenMP bug in ESM implementation
 Small bug leading to crashes when restarting some type of constrained magnetization calculations (courtesy of Florian Thoele, ETHZ)

qe5.1.0 Quantum Espresso v5.1Release qe5.1.0
New in 5.1 version:
 "Cold restart" for CarParrinello dynamics
 Calling QE from external codes made easier: see new subdirectory COUPLE
 PW: Hybrid functionals for USPP and PAW (experimental)
 PW: partial support to the use of kpoint labels in the Brillouin zone
 PW: Langevin dynamics with Smart Monte Carlo
 CP and PW: TkatchenkoScheffler vdW correction (experimental)
 GWW replaced by GWL (using Lanczos chains)
 turboTDDFT: pseudo_Hermitian Lanczos algorithm and Davidsonlike diagonalization added
 PWCOND with DFT+U
 New functionals: gaupbe, PW86 (unrevised), B86B, XDM (exchangehole dipole moment) model of dispersions, vdWDF3, vdWDF4 (Klimes et al), rVV10, optB86bvdW, revvdWDF2
 PHonon: Calculation of phonon dispersions using the finite displacements supercell approach. See subdirectory FD/ in PHonon.
 dynmat.x can calculate phonon contribution to dielectric tensor
 turboTDDFT now supports hybrid functionals (only with normconserving pseudopotentials)
 "image" parallelization reintroduced in pw.x: see code "manypw.x"
Incompatible changes in 5.1 version:
 Initialization of MPI modified in order to simplify usage of QE routines from external codes. It is now possible to run an instance of QE into a mpi communicator passed by the external routine. Changes affect a few MPI initialization routines (e.g. mp_start) and some MPI related modules; the communicator must be explicitly specified when calling mp_* interfaces to lowlevel MPI libraries.
 Input variable "london" should be replaced by " vdw_corr='GrimmeD2' "
 Routine "electrons" doesn't deal any longer with nonscf cases; use routine "non_scf" instead. For hybrid functionals, the loops over the charge density and over the exchange potential have been separated.
 Restart mechanism of pw.x changed a lot. It works ONLY if you stop the code cleanly with the prefix.EXIT file, or by setting "max_seconds"; disk_io='high' no longer needed (use it ONLY if tight with memory) Restarting from hard crashes is no longer supported.
 Major restructuring of DFT+U and related modules in PW: related variables moved to module ldaU, "swfcatom" moved to module "basis"
 Definition of "nwordwfc" in PP/ follows the same logic as in PW/
 Calls to "find_equiv_sites" and "writemodes" changed (fixed dimension "nax" removed)
 Call to "open_buffer" changed: unit must be a valid fortran unit > 0; max number of records is no longer specified; a new flag explicitly specifies if writing to RAM buffer is required. Functionalities of Modules/buffers.f90 have been considerably modified and extended.
Fixed in 5.1 version:
 PWscf: spinpolarized HSE for PAW was incorrectly implemented
 PHonon: Gammaspecific code wasn't properly restarting in parallel
 PHonon: epsil + paw was not working with kpoint parallelization.
 PHonon: problem with the symmetry analysis in D_6h. The problem appeared in special cases after the symmetry reshuffling made by the phonon code.
 PWscf: starting with uniform charge worked only for nonspinpolarized calculations. Not a big deal unless one used HGH or other pseudopotentials without atomic charge information
 PWscf: Forces with finite electric field (lelfield=.true.) and US PP were incorrect in parallel execution
 D3: bug when the crystal has symmetry but the small group of the qpoint has no symmetry.
 Bogus "file not found" error in pp.x when extracting quantities not requiring wave functions if these were "collected"  v.5.0.2 only
 Some quantities calculated in real space (including the charge itself when tqr=.true.) were not always accurately computed in parallel execution if the number of planes wasn't the same for all processors
 Bogus symmetry error in NEB due to missing reinitialization of fractional translations