qe-6.5 Official Tag for the production version 6.5 of Quantum ESPRESSORelease qe-6.5
- 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 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 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.
- 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)
qe-6.5MaX This the 6.5MaX release of Quantum Espresso
qe-6.4.1 New minor release mostly containing bug fixesRelease qe-6.4.1
- 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.
- 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)
qe-6.4 Quantum espresso version 6.4Release qe-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
- 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
- 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
- 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.
- Frequent "dexx is negative" errors with hybrid functionals
qe-6.3 Final release of version 6.3Release qe-6.3
qe.6.3-rc2 Second release candidate for 6.3
qe-6.2.1 New release of Quantum Espresso with some new features and several bug-fixes. See Release notes. Since this tag development will continue on this repository.Release qe-6.2.1
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
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 .)
- (cd $(TOPDIR)/bin; ln -sf ../GIPAW/src/gipaw.x .)
Then, "make gipaw" again
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
qe-6.2.0 Quantum Espresso Release 6.2.0Release qe-6.2.0
Known problems in 6.2 version:
- New format for charge density no longer allows to perform a non-scf calculation with k-points starting from a scf calculation at Gamma
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 noncolinear/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 UtilsXlib/
- 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 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".
qe-6.1.0 Quantum ESPRESSO v6.1Release qe-6.1.0
Date: March 3rd, 2017 Revision: r13369
- 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
- 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
- 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 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)
- Symmetry analysis improved (r13094)
qe-6.0.0 Quantum Espresso Version 6.0Release qe-6.0.0
- 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)
- 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 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
- 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).
qe-5.4 Quantum Espresso v5.4Release qe-5.4
- 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)
- 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)
- 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/
qe-5.3 Quantum Espresso v5.3Release qe-5.3
- 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)
- 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
- 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 FFT-related modules: "gather_" and "scatter_" routines moved from module fft_base to module scatter_mod
- All FFT-related 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 sub-communicator of intra_pool_comm and nolonger of intra_bgrp_comm.
qe-5.2.1 Quantum Espresso 5.2.1Release qe-5.2.1
- svdW-DF, a proper spin version of vdW-DF (PRL 115, 136402 (2015); courtesy of Timo Thonhauser)
- XSpectra: various improvements, extension to L_23 edges
- ESM: various improvements, constant-bias (PRL 109, 266101 (2012)) calculations for both pw.x and neb.x (courtesy of Minoru Otani)
- "pot" parallelization level, no longer used, removed
- Obsolete calls to SCSL and SUNPERF library FFTs removed
- 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 real-space 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
qe-5.2.0 Quantum Espresso v5.2.0Release qe-5.2.0
- 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
- Goedecker-Hutter-Teter pseudopotentials directy supported in analytical form (courtesy of Sebastiano Caravati)
- PW: Hybrid functionals with reduced cutoff for Vx\psi should now work also with k-points and for stress calculation
- PW: real-space treatment of augmentation charges in USPP and PAW can be used in (fixed-cell) structural relaxation as well
- PW: speedup of USPP with full G-space treatment of augmentation charges
- PW: Hybrid functionals for USPP now working
- PP: projwfc.x wasn't working any longer for noncolinear case without spin-orbit in 5.1.x versions
- PW: ordering of beta functions incorrect in USPP + hybrid functionals.
- PW: floating-point error could occur in rVV10 functional
qe-5.1.2 Quantum Espresso v5.1.2Release qe-5.1.2
- 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 spin-polarized b86r exchange (courtesy of Ikutaro Hamada)
- 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.
- Option wf_collect wasn't working with LSDA and one k-point per pool
- Restarting from interrupted calculations could be spoiled by options "startingwfc" and "startingpot": warning added
- Bug in space-group generator in the monoclinic case.
- atomic: a small bug was preventing the generation of non-PAW pseudopotentials with GIPAW reconstruction data
- Changes made in rev.10251 had broken pw.x -pw2casino when just one k-point 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.
qe-5.1.1 Quantum Espresso v5.1.1Release qe-5.1.1
- Regularization of DFT names for nonlocal functionals: "vdw-df3" replaced by "vdw-df-obk8" "vdw-df4" and "optb86b-vdw" replaced by "vdw-df-ob86" "rev-vdw-df2" replaced by "vdw-df2-b86r" Explanation: We have tried to unify the naming convention of the vdW-DF family of functionals built on "Dion et al., PRL 92, 246401 (2004)." Within this family, numbering should be used for different non-local pieces of the functionals, such as vdW-DF2. 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 vdW-DF-C09 or vdW-DF-cx.
- CP: Hybrid functionals with Wannier functions
- Added possibility to provide structure via space-group number and Wyckoff positions (experimental)
- Added vdW-DF-cx, Berland and Hyldgaard, PRB 89, 035412 (2014) (courtesy of Timo Thonhauser)
- PW: TB09 meta-GGA 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
- PWscf: energy related to external forces wasn't correct
- CP: Wannier functions dynamics with nspin=2 wasn't working
- PWscf: restart in variable-cell 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)
qe-5.1.0 Quantum Espresso v5.1Release qe-5.1.0
- "Cold restart" for Car-Parrinello 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 k-point labels in the Brillouin zone
- PW: Langevin dynamics with Smart Monte Carlo
- CP and PW: Tkatchenko-Scheffler vdW correction (experimental)
- GWW replaced by GWL (using Lanczos chains)
- turboTDDFT: pseudo_Hermitian Lanczos algorithm and Davidson-like diagonalization added
- PWCOND with DFT+U
- New functionals: gau-pbe, PW86 (unrevised), B86B, XDM (exchange-hole dipole moment) model of dispersions, vdW-DF3, vdW-DF4 (Klimes et al), rVV10, optB86b-vdW, rev-vdW-DF2
- 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 norm-conserving pseudopotentials)
- "image" parallelization re-introduced in pw.x: see code "manypw.x"
- 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 low-level MPI libraries.
- Input variable "london" should be replaced by " vdw_corr='Grimme-D2' "
- Routine "electrons" doesn't deal any longer with non-scf 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.
- PWscf: spin-polarized HSE for PAW was incorrectly implemented
- PHonon: Gamma-specific code wasn't properly restarting in parallel
- PHonon: epsil + paw was not working with k-point 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 non-spin-polarized 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 q-point 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 re-initialization of fractional translations