mirror of https://gitlab.com/QEF/q-e.git
2175 lines
108 KiB
Plaintext
2175 lines
108 KiB
Plaintext
Incompatible changes in development version:
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* Parameter lambda for fixed_magnetization = 'atomic' and 'atomic direction'
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modified and made uniform with all other constraints - courtesy Tae Yun Kim
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Fixed in development version:
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* Phonon restart was not working properly in some cases with ultrasoft,
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PPs, due to bad initialization of PP tables - affects v.7.3 and 7.3.1
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* Too small parameter "maxl" in upflib/ylmr2.f90 and upflib/ylmr2_gpu.f90
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for some PAW calculations - affects v.7.3.1 only
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* Since v qe-7.2 phonon was not working for completely local pseudopotentials
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such as the VBC pseudopotentials for H.
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New in 7.3.1 version:
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* Various improvements and bug fixes for pw2wannier.f90 (Junfeng Qiao)
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Fixed in 7.3.1 version:
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* In CPV the mgga contribution to the force was missing on the GPU side.
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Now it has been added (CPU and GPU runs match).
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* f channel of GTH pseudopotentials fixed again (see issue #86 on gitlab)
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Thanks to Chang Liu for reporting.
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* Distributed parallel diagonalization (option -nd N with N=4,9,16,25,...)
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crashed when used together with NVidia GPUs (thanks to Laura Bellentani)
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* Old PPs with zero nonlocal part were crashing in parallel execution
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(see issue #633 on gitlab). Affects v.7.3. Thanks to Ye Luo for reporting
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* assume_isolated='2D' was giving wrong results when used with Gamma tricks
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(see issue #11 on gitlab). Affects all previous versions.
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* assume_isolated='esm' was giving bad forces when used with Gamma tricks.
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Affects v.7.2 and 7.3. Thanks to Giuseppe Mattioli for reporting.
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* Bad atomic symbols in some files used for plotting data (see issue #645
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on gitlab). Affects v.7.3. Thanks to Francesco Filippone for reporting.
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* Since v.6.2, assume_isolated='mt' was yielding bad phonon frequencies
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(see issue #657). Thanks to Jeremy Rabone for reporting.
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New in 7.3 version:
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* Experimental support for pseudopotentials in PSML format
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* Noncollinear implementation of DFT+U and DFT+U+V in the
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Dudarev's formulation, including the calculation of Hubbard
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forces, stresses, and Hubbard parameters (L. Binci and N. Marzari,
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Phys. Rev. B 108, 115157 (2023)). Experimental stage.
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If J is not specified in the input, then this new implementation
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is used, otherwise the Liechtenstein implementation is used
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(see Doc/Hubbard_input for more details).
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Incompatible changes in 7.3 version:
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* Small changes in options "iprint" and "disk_io" of PWscf
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* More pseudopotential-related code restructured and moved to upflib/
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Fixed in 7.3 version:
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* Incorrect PP_SEMILOCAL field written for old-style pseudopotentials.
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May cause crashes (but not bad numbers). Reported by Jibiao Li.
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* Wrong output from Libxc-based gga-exchange functionals (gga_x) due to
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a bad multiplicative factor (v7.2 only, noticed by Peter Kraus).
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The exchange+correlation ones (gga_xc) were not affected.
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* The seed for random numbers was not set after the first run. As a result,
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all subsequent runs used the same sequence of random numbers. Affects only
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thermostats in Verlet dynamics for pw.x. Noticed by Han Hsu, NCU Taiwan.
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New in v.7.2:
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* Oxidation state constrained DFT [Ku and Sit, JCTC 15, 4781 (2019)]
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* Self-consistent calculation with a two-chemical potential approach
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by G. Marini, M. Calandra [Phys. Rev. B 104, 144103(2021)].
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* Polaron localization with semi-local functionals via correction of
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self interaction (S. Falletta, A. Pasquarello):
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https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.129.126401
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https://journals.aps.org/prb/abstract/10.1103/PhysRevB.106.125119
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* GPU-accelerated phonon code (CINECA Team)
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* First steps towards GPU acceleration for AMD and Intel via OpenMP
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* More CUDA Fortran code removed and replaced by ACC (Ivan Carnimeo)
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* EPW v.5.7.
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(1) Polaron
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For the full list of new features, bug fixes, and changes leading to backward incompatibility issues,
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please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
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Incompatible changes in v.7.2:
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* None known
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Fixed in v.7.2:
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* Mysterious MPI errors in "custom" parallel diagonalization, produced
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on some MPI libraries by destruction of nonexistent communicators
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* v.7.1 of CP for GPU was not working for pseudopotentials with nonlinear
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core correction
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* in v.7.0 and 7.1 of pw.x the calculation of forces under a macroscopic
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electric field in parallel execution was crashing due to a misspell
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* pw.x was not able to read J0 using the new Hubbard input syntax,
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and it was not printing the correct manifolds in the output when
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two Hubbard channels per atomic type are used
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* hp.x was not checking the compatibility of the q-mesh and FFT mesh
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* ppacf.x was not working any longer in parallel in v7.1
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* neb.x was unable to read the HUBBARD card from input since v7.1
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* r2r4 coefficient for Ba in DFT-D3 was incorrect since the original
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release in v.6.2.1 (noticed by Valid Askarpour)
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* Fully-relativistic PPs generated with QE versions 6.7 to 7.1 may contain
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an incorrect "PP_AEWFC_rel" tag instead of the correct one "PP_AEWFC_REL"
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(noticed by Andrea Dal Corso)
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* Non-magnetic spin-orbit calculations could in some rare case produce
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NaN's in the energy (noticed by Andrea Dal Corso)
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* CP wasn't honoring "exx_fraction" in v.7.1 (fixed by Hsin-Yu Ko)
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* QEHeat and KCW were not working if compiled for GPU
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* SCF failure to converge wasn't always exiting with a non-zero code since
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v7.0 (fixed by A. Fonari)
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New in 7.1 version:
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* DFT+RISM (1D, 3D, Laue) by S. Nishihara & M. Otani [Phys. Rev. B 96, 115429 (2017)].
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* Improved, streamlined and extended porting to NVidia GPUs
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* KCW package for Koopmans-compliant functionals in a Wannier representation:
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https://journals.aps.org/prx/abstract/10.1103/PhysRevX.8.021051.
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Developed and maintained by N. Colonna, R. de Gennaro, E. Linscott
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* If no explicit parallelization options -nk, -nt, -nd are provided,
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pw.x will figure out suitable values for optimal, or at least, not
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too bad, parallelization
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* EPW v.5.5. For the full list of new features, bug fixes, and changes leading
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to backward incompatibility issues, please visit the Releases page of the
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EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
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Incompatible changes in 7.1 version:
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* Source files previously found in FFTXLIB/ moved to FFTXLIB/src/
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* gen_us_dj, gen_us_dj moved to upflib/ and into module uspp_init
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* DFT+Hubbard codes have new input syntax (check Doc/Hubbard_input.pdf)
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Fixed in 7.1 version:
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* Berry phases could in some cases be off by a factor eR/V.
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Present since v.6.6 (noticed by S. Spreafico, fixed by R. Cohen)
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* `divide_class_so` routine could yield the wrong irreducible representations
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classification in the D3_h group (G.J. Ferreira, A. Dal Corso)
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* XSPECTRA gave incorrect results with k-point parallelization, since
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at least v. 6.6, due to missing broadcast of recomputed Fermi energy
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(found and fixed by Fanchan Meng, Brookhaven)
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* Bugfix in DFPT+U with PAW pseudos and when fildvscf/=''
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* Makov-Payne correction wasn't working with ibrav=0 and cubic cell (A. Fonari)
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* Card ADDITIONAL_KPOINTS wasn't working as expected (Prasenjit Ghosh)
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* Subtle bug in G-vector ordering, usually triggered by almost-but-not-quite
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symmetric primitive lattice vectors, was affecting k=0 calculations (not CP)
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since v.6.0. The ultimate fix would require to change routine hpsort_eps;
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the current workaround consists in not recomputing k+G indices if k=0.
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* In CMake GPU builds, one routine fftx_threed2oned_gpu was not compiled with
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a proper GPU compiler option and caused failure in GGA-noncolin calculations.
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* CP with Hubbard U was crashing also when reading the xml file (v.7.0)
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* Bugfix in turboMagnon for k point grids that have Gamma or points at the
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Brillouin zone edge (the weights were not correct)
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* Libxc (5.2.x) linking failure when using CMake.
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New in 7.0 version:
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* Unscreened and screened (range-separated) vdW-DF hybrids
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(Per Hyldgaard and collaborators)
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* GPU support for PWscf and CP significantly extended
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* RMM-DIIS for CPU (S. Nisihara) and GPU (E. de Paoli, P. Delugas)
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* DFT-D3: MPI parallelization and GPU acceleration with OpenACC
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* projwfc.x can be used to compute the PDOS in a local basis (I. Timrov)
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* Charge self-consistent DFT+DMFT calculations with the TRIQS software package
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via Wannier90 (S. Beck, CCQ Flatiron Institute)
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* EPW:
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(1) Addition of spectral decomposition capability in the transport module
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(2) Support for the frmsf file format of FermiSurfer
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(3) The cumulant module updated
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For the full list of new features, bug fixes, and changes leading to backward incompatibility issues,
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please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
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Fixed in 7.0 version:
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* Possible out-of-bound error (gfortran only) could crash DFT+U
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* incorrect exx factor multiplication in the gga term of polarized cx0
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functional (v.6.8 only)
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* Some build problems occurring under special circumstances
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* Some PP files were not correctly read since v.6.7
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* DFT-D3 with dftd3_version=4 or 6 could produce NaN's in parallel runs
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due to missing zero initialization of some work arrays
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* Ensemble-DFT in CP ("cg") wasn't working any longer for norm-conserving PPs
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* In DFT+U (lda_plus_u_kind = 0 and 1) the pw.x code was printing the squared
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eigenvectors instead of simply eigenvectors. Now it prints the
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eigenvectors (consistent with lda_plus_u_kind = 2).
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* plotband.x wasn't correctly plotting the bands, under some not-so-special
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circumstances
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* CP with DFT+U could crash when writing the xml file (since v.6.6)
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* Restart of electron-phonon calculations was not working due to a missing
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tag (thanks to Miguel Marques for reporting this)
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* atomic: the exchange of two lines in import_upf.f90 had broken PAW tests
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since v.6.5 (thanks to Chiara Biz for reporting, to AdC for fixing)
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* Calculation of ELF for spin-unpolarized cases was grossly wrong in v.6.8
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* Changes to the i-Pi interface to adapt it to usage with ASE had broken
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the original functionality
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Incompatible changes in 7.0 version:
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* Changes to Makefiles and to file "make.inc" (they must be regenerated)
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* clib/ deleted, files clib/*.c moved to UtilXlib/ or to Modules/
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* Some reshuffling of variables for noncollinear and spin-orbit calculations
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Known problems in 6.8 version:
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* electron-phonon calculation in the non-colinear/spinorbit case is broken
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* some obscure problem still affects variable-cell with hybrid functionals
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New in 6.8 version:
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* Grand-Canonical SCF (J. Chem. Phys. 146, 114101 (2017)) for constant-mu
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method is implemented by S. Nishihara and S. Hagiwara. [arXiv:2012.10090]
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* Calculation of spin-current matrix elements (Phys. Rev. B 99, 235113)
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for spin Hall conductivity using Wannier interpolation, in pw2wannier.x
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(Minsu Ghim, Seoul National U.)
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* GWL iterative Www method from JCTC 15 (6) 3710, 2019: Joshua Elliot
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(U. Manchester), N. Colonna, M. Marsili, N. Marzari, P. Umari
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* Many-Body Dispersion (MBD) correction: Szabolcs Goger (U. Luxembourg),
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Hsin-Yu Ko (Cornell), et al.
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* Support for GPU via CUDA Fortran brought to the main repository
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* Calculation of DORI and of ELF for nspin=2 (Dong Yang, Qin Liu, JSG)
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* Interface for BerkeleyGW extended to hybrid and meta-GGA functionals:
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Fangzhou Zhao (Berkeley)
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* Implementation of the turboMagnon code in TDDFPT [EPJB 91, 249 (2018)]
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(T. Gorni, O. Baseggio, I. Timrov, P. Delugas, S. Baroni)
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* EPW:
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(1) Hall mobility and Hall factor.
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(2) Isotropic linearized Eliashberg equation to get Tc
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For the full list of new features, bug fixes, and changes leading to backward incompatibility issues,
|
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please visit the Releases page of the EPW documentation site [https://docs.epw-code.org/doc/Releases.html].
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Fixed in 6.8 version:
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* Fictitious charge particle (FCP) works again. [arXiv:2012.10090]
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* Bugfix in HP: the hp.x calculation was not stopping smoothly when
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"perturb_only_atom" was used (this bug is not present in earlier
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versions, i.e. <6.7)
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* Phonon restart was broken in some cases due to bad occupations
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written to xml file
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* ELF with nspin=2 was not correct (noticed by Dong Yang, JSG)
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* "cube" file with data interpolated by B-splines was not correct
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(fixed by Satomichi Nisihara)
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* Dumb and horrible bug in PAW relativistic calculations (QE 6.7 only):
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a bad tag name was searched for in PP, leading to a small but non
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negligible error. Noticed by Minkyu Park (Univ. of Ulsan, Rep. of Korea).
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Also fixed a "wrong offset" error that could occur in DFT+U for some
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relativistic PP files (found in a report by Ignacio Martin Alliati)
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* Solution to the long-standing problem of non-monotonic N(E) in
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Methfessel-Paxton and Marzari-Vanderbilt smearing, occasionally resulting
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in an incorrect choice of the Fermi energy (Flaviano José dos Santos, EPFL).
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Results, in particular for the Fermi energy, may change a little bit, but
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either they are the same or are systematically improved wrt previous ones.
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* There was a missing 2pi/a factor in the case of loto_2d = .true.. Found
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and explained in M. Royo and M. Stengel, https://arxiv.org/abs/2012.07961.
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* The rho => 0 limit of spin-polarized BEEF XC energy was not correct,
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leading to funny total energy numbers and problems in structural optimization
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(fixed by Gabriel S. Gusmão, Georgia Tech)
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* In some cases the new xml code of v.6.7 wrote UPF files that could not be read
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because they contained too long lines (noticed by Felix Goudreault, U. Montreal)
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* Bug in variable-cell hybrid DFT fixed: it was broken since v.6.5.
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* Small random errors in some XC spin-polarized functionals in OMP execution
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* The new fit introduced in v.6.7 of ev.x wasn't always working as expected
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* alpha2f.x wasn't reading the input any longer in v.6.7
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(noticed by Rico Pratama, Chungbuk Nat.U. Cheongju, Rep. of Korea)
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* turboLanczos with hybrids + (d0psi_rs=.true.) + (ipol/=4) was crashing
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* Restart for DFT+U+V was not working
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* Restart for "Force theorem" was not working properly and gave wrong results
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* ld1.x may crash while writing UPF files due to unallocated r and rab arrays
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(noticed and fixed by Hitoshi Mori)
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Incompatible changes in 6.8 version:
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* lfcpopt & lfcpdyn are replaced by lfcp. Only static optimization of the
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Fermi energy works. Currently, molecular dynamics with FCP does not work.
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* Exchange-correlation code (vdW excepted) moved to XClib/
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* Much more pseudopotential-related code re-organized and moved to upflib/
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Variables ofsbeta ("offset of beta functions") and indv_ijkb0 merged
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Now only ofsbeta is used
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* Code computing [H,x] commutator moved from LR_Modules/ to PW/src/ and
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disentangled from linear-response variables - now is used in PP/ as well
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New in 6.7 version:
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* Support for CMake (F. Ficarelli and D. Cesarini, CINECA, with help from
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Ye Luo, P. Delugas, S. Gsaenger)
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* In vc-relax with Hubbard corrections, the final SCF calculation is done by
|
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reading atomic occupations from file produced during the vc-relax
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(rather than recomputing them from scratch).
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* EPW:
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(1) ZG package to generate special displacements for first-principles non-perturbative calculations
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at finite temperatures [Marios Zacharias and Feliciano Giustino, Phys. Rev. Research 2, 013357, (2020)].
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(2) Plotting of Fermi surface.
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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].
|
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Fixed in 6.7 version:
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* Some linkers yield "missing references to ddot_" in libbeef
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* Bogus errors in scale_sym_ops in some cases of almost-symmetric crystals
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* FFT test in FFTXlib was not always compiling
|
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* angle1, angle2, starting_magnetization incorrectly written to xml file
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* Bug in Hubbard forces and stress for bands parallelization (when nproc_pool>nbnd)
|
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* Bug in DFT+U+V when starting_ns_eigenvalue is used (courtesy of M. Cococcioni)
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* Crash in the calculation of Z* with ultrasoft PP when the number of bands
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is larger than the number of occupied bands (thanks to Sasha Fonari)
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* Crash in matdyn.x when ibrav=0 (thanks to Sasha Fonari)
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* Some postprocessing cases not working properly with k-point parallelization
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and ultrasoft pseudopotentials (noticed by Kristjan Eimre)
|
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* Ensemble dynamics in CP was broken in v.6.6 (not in previous versions)
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|
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Incompatible changes in 6.7 version:
|
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* FoX no longer used to read and write pseudopotential files
|
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* iotk no longer used to read and write any file
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* Developer manual moved to the Wiki
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New in v.6.6:
|
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* vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 van der Waals functionals
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implemented (T. Thonhauser, supported by NSF Grant No. 1712425)
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* More FORD documentation
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* Stress for non-collinear case
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* QE can be compiled on Windows 10 using PGI v.19.10 Community Edition
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configure works, except FoX: use script install/build_fox_with_pgi.sh
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* ParO and PPCG iterative diagonalization algorithms
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* Fourier interpolation of phonon potential implemented in ph.x
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(Jae-Mo Lihm, Seoul Natl. Univ.)
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* Extension of the PW code to DFT+U+V [JPCM 22, 055602 (2010)];
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Extension of the HP code to compute also inter-site Hubbard V parameters;
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Extension of the XSpectra code to work on top of DFT+U+V [arXiv:2004.04142]
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(I. Timrov, N. Marzari, M. Cococcioni).
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Extension of Hubbard forces and stress to ortho-atomic orbitals
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(I. Timrov, F. Aquilante, L. Binci, N. Marzari)
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* Support for BEEF-vdW XC (by Johannes Voss) compilation link has been included;
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e.g. BEEF_LIBS="-L$LIBBEEF/src -lbeef", where $LIBBEEF is the path
|
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to the compiled libbeef folder. If "calculation='ensemble'",
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BEEF-vdW nscf ensemble energies will be generated at the end of PWscf.
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(Gabriel S. Gusmão, Georgia Tech)
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* i-PI socket now supports on-the-fly change of flags for SCF, forces,
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stresses and variable cell calculations using binary-integer enconding.
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(Gabriel S. Gusmão, Georgia Tech)
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* Phonon-induced electron self-energy implemented in ph.x and
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a new post-processing program PHonon/postahc.x added.
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(Jae-Mo Lihm, Seoul Natl. Univ.)
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* Implementation of the Sternheimer algorithm in the turboEELS code
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(O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso,
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Phys. Rev. B 102, 035156 (2020).)
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* EPW:
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(1) Use of the band manifold determined by Wannierization step
|
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when evaluating electron-phonon vertex on coarse grids
|
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(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:
|
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* PW: Restart from interrupted calculations simplified. As a side effect,
|
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NEB restart now works again
|
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* Various LIBXC glitches, missing check on metaGGA+USPP/PAW not implemented
|
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* Fermi energy incorrectly written to xml file in 'bands' calculation
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(did not affect results, just Fermi energy position in band plotting)
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Also: Fermi energy always written to xml file, also for insulators
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* Phonon code in the non-collinear case with magnetization ("domag" case)
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now works properly - courtesy Andrea Urru and Andrea Dal Corso.
|
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* Incorrect forces, and slightly inconsistent atomic positions, were
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written to xml file for structural optimization and molecular dynamics
|
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now works properly - courtesy Andrea Urru and Andrea Dal Corso.
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written to xml file, leading to errors in some codes (e.g., thermo_pw)
|
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using that piece of information (fixed by Alberto Otero de la Roza)
|
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* PPACF wasn't working with the "lfock" option: wavefunctions were no longer
|
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read from file because read_file had been replaced by read_file_new
|
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* Wrong phonons could result in some cases from an incompatibility between
|
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the FFT grid and the symmetry (typically occurrence: actual symmetry higher
|
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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,
|
|
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.
|
|
|
|
* * * * *
|
|
|
|
New in 5.2.1 version:
|
|
|
|
* 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)
|
|
|
|
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 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
|
|
|
|
* * * * *
|
|
|
|
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:
|
|
|
|
* 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
|
|
* PW: Improved ESM, works also for NEB and with postprocessing codes;
|
|
constant-bias potential (constant-mu) calculations (PRL109, 266101, 2012)
|
|
implemented (courtesy of Minoru Otani)
|
|
* TDDFPT contains now the turboEELS code for the calculation of the
|
|
Electron Energy Loss and Inelastic X-ray Scattering Spectra
|
|
|
|
Fixed in 5.2.0 version:
|
|
|
|
* PP: projwfc.x wasn't working any longer for non-collinear 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
|
|
|
|
* * * * *
|
|
|
|
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 spin-polarized 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 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.
|
|
* Minor printout bug: the printed number of symmetries with fractional
|
|
translations was sometimes incorrect in the non-collinear magnetic case.
|
|
|
|
* * * * *
|
|
|
|
Incompatible changes in 5.1.1 version:
|
|
|
|
* 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.
|
|
|
|
New in 5.1.1 version:
|
|
|
|
* 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
|
|
|
|
Fixed in 5.1.1 version:
|
|
|
|
* PWscf: variable-cell glitches at last scf step
|
|
* PWscf & PHonon: added several checks for unimplemented features
|
|
* 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)
|
|
|
|
* * * * *
|
|
|
|
New in 5.1 version:
|
|
|
|
* "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-DF-obk8, vdW-DF-ob86 (Klimes
|
|
et al), rVV10, vdW-DF2-b86r
|
|
* 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"
|
|
|
|
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 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.
|
|
|
|
Fixed in 5.1 version:
|
|
|
|
* PWscf: bug in finite electric field in non-collinear case
|
|
* PHonon: G=0 component of the deformation potential at q=0 was incorrect
|
|
(the contribution from the average coulomb potential, i.e. the integral
|
|
of the Coulomb contribution on the unit cell, was missing). For more
|
|
details, see M. Calandra et al. Phys. Rev. B 82 165111 , section III B.
|
|
* 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
|
|
|
|
* * * * *
|
|
|
|
Fixed in 5.0.3 version:
|
|
|
|
* PW, PP, PHonon: files for DFT+U produced by previous versions
|
|
could no longer be read
|
|
* PHonon: restart with convt=.true. was not working with PAW
|
|
* PHonon: in matdyn.x, displacement patterns were no longer correct
|
|
if eigenvectors of the dynamical matrix were also written to file
|
|
* PHonon: compatibility with files produced by previous releases
|
|
was broken if pools were used
|
|
* VERY NASTY PHonon bug: symmetry Sq=-q+G introduced in v.5.0.2
|
|
could lead to bad phonons in some cases and has been disabled
|
|
* PHonon: effective charges eu + PAW were not accurate with pools;
|
|
effective charges eu + US PP + spin-orbit nonmagnetic were not
|
|
working in parallel.
|
|
* Bug fix for NC pseudos with GIPAW info, for upf version 2 only:
|
|
Pseudo local potential was incorrectly written and read.
|
|
* divide_class: wrong check for T_h
|
|
* PP: incorrect check yielding bogus error in bands.f90 (v.5.0.2 only)
|
|
* CP wasn't working properly with USPP having distinct Q functions
|
|
for each value of l, due to the never ending l/l+1 problem
|
|
|
|
* * * * *
|
|
|
|
New in 5.0.2 version:
|
|
|
|
* DFT+U with on-site occupations from pseudopotential projectors;
|
|
DFT+U+J (both experimental)
|
|
* Calculation of orbital magnetization (experimental)
|
|
|
|
Fixed in 5.0.2 version:
|
|
|
|
* the random-number generator wasn't checking for incorrect seeding;
|
|
under some unlikely circumstances this might lead to strange errors
|
|
* k-point parallelization in v.5.0 and 5.0.1 was affected by a subtle
|
|
problem: the distribution of plane waves was not always the same on
|
|
all pools of processors. While results were still correct, strange
|
|
problems (e.g. lockups) could result. Also: there are more and more
|
|
machines that are not able to produce the same results starting from
|
|
the same data on different processors. Charge-density mixing is now
|
|
performed on one pool, broadcast to all others, to prevent trouble.
|
|
* upftools: fhi2upf converter of v.5 introduced a small error in some cases
|
|
* Small error in the calculation of rPW86 functional, due to a mismatch
|
|
between its previous definition (Slater exchange contained in GGA) and
|
|
the check on the rho=>0, grad rho=>0 limits. Note that a similar problem
|
|
might also affect hcth, olyp, m06l functionals.
|
|
The new PBEQ2D functional (introduced in 5.0.1) was also not correct.
|
|
* NEB calculation can get stuck if the code tries to read &ions namelist
|
|
in the PWscf-related input section
|
|
* NEB: spurious blank character appearing in lines longer than 80 characters
|
|
with Intel compiler (same problem that was previously fixed in PWscf)
|
|
* PH: bug in symmetrization in some special cases (supercells of graphene)
|
|
* PH: bug in restart when the code stops during self consistency
|
|
* PH: ph.x with images wasn't working any longer
|
|
* PH: electron_phonon='simple' wasn't working together with ldisp=.true.
|
|
* PH: images with a single q point were not collecting properly the files.
|
|
* PH: grid splitting of irrep + single q point + wf_collect=.true.
|
|
was not working
|
|
|
|
* * * * *
|
|
|
|
New in 5.0.1 version:
|
|
|
|
* vdW-DF functional and DFT-D extended to CP (experimental)
|
|
* PWscf: Non-Collinear/spin-orbit Berry Phases (experimental)
|
|
* New functionals: SOGGA, M06L (courtesy of Yves Ferro),
|
|
PBEQ2D (courtesy of Letizia Chiodo)
|
|
|
|
Incompatible changes in 5.0.1 version:
|
|
|
|
* Variable "amconv" removed from constants.f90, use "amu_ry" instead
|
|
* ld1.x no longer generates pseudopotentials into UPF v.1
|
|
|
|
Fixed in 5.0.1 version:
|
|
|
|
* Funny frequencies from matdyn.x if masses were read from file
|
|
* Stress calculation in parallel execution was wrong in the
|
|
Gamma-only case when ScaLAPACK was present (v.5.0 only)
|
|
* Misc compilation problems with old compilers
|
|
|
|
* * * * *
|
|
|
|
New in 5.0 version:
|
|
|
|
* More ways of calculating electron-phonon coefficients.
|
|
* Full DFT+U scheme (with J and additional parameters) implemented.
|
|
Should work also for fully-relativistic calculations.
|
|
* band parallelization for Green function sum in EXX (memory replication).
|
|
|
|
Incompatible changes in 5.0 version:
|
|
|
|
* Postprocessing codes dos.x, bands.x, projwfc.x, now use
|
|
namelist &dos, &bands, &projwfc respectively, instead of &inputpp
|
|
* Directory reorganization: whole packages into subdirectories,
|
|
almost nothing is in the same directory where it used to be.
|
|
* atomic masses in the code are in amu unless otherwise stated
|
|
* Options 'cubic'/'hexagonal' to CELL_PARAMETERS removed: it is no
|
|
longer useful, the code will anyway find the correct sym.ops.
|
|
* Options 'bohr'/'angstrom'/'alat' to CELL_PARAMETERS implemented
|
|
* -DEXX no longer required for exact exchange or hybrid functionals
|
|
* PHonon: input variable 'elph' replaced by 'electron_phonon'
|
|
|
|
Fixed in 5.0 version:
|
|
|
|
* Missing checks for unimplemented cases with electric fields
|
|
* CP with electric fields wasn't working any longer in parallel
|
|
due to an unallocated variable
|
|
* VERY NASTY bug: exchange-correlation keyword 'PW91' was incorrectly
|
|
interpreted (PZ LDA instead of PW) in all 4.3.x versions
|
|
* A few glitches when the standard input is copied to file
|
|
* PW: LDA+U crash in the final step of a vc-relax run, due to a
|
|
premature deallocation of a variable
|
|
* PW: constraint 'atomic direction' on non-collinear magnetization
|
|
wasn't working properly
|
|
* PW: tetrahedra were not working with magnetic symmetries,
|
|
and not yet working in the non-collinear case as well.
|
|
* Velocity rescaling in variable-cell MD wasn't really working
|
|
* Workaround for frequent crashes in PAW with vc-relax
|
|
* In some cases spin-polarized HSE was yielding NaN's
|
|
* Two instances of an array not always allocated passed as variable to
|
|
routine (init_start_k and dynmatrix.f90) - harmless but not nice
|
|
* disk_io='low' or 'none' wasn't working if a wavefunction file from a
|
|
previous run was found
|
|
* CP + OpenMP without MPI wasn't working with ultrasoft pseudopotentials
|
|
* Bug in CASINO to UPF converter
|
|
* Bug in k-point generation in the non-collinear case
|
|
* ESM with spin polarization fixed
|
|
* Weird problem with irreps in PHonon
|
|
* Bug in turbo_lanczos.x . Restarts of polarizations other than ipol=1
|
|
or ipol=4 were not working properly due to buggy test_restart routine.
|
|
|
|
* * * * *
|
|
|
|
New in 4.3.2 version:
|
|
|
|
* A few crystal lattices can be specified using the traditional
|
|
crystallography parameter (labelled with negative ibrav values)
|
|
* A few extensions to PP format converters, conversion to UPF v.2
|
|
* C09 GGA Exchange functional, courtesy of Ikutaro Hamada
|
|
|
|
Fixed in 4.3.2 version:
|
|
|
|
* Bugfix for pw2casino: total energies should now agree with pwscf total
|
|
energies for any number of nodes/k-points, also for hybrid functionals.
|
|
Note: bwfn files produced before and after this patch will differ!
|
|
* Funny results in the last step of variable-cell optimization,
|
|
due to bad symmetrization in presence of fractional translations
|
|
* OpenMP crash with PAW
|
|
* Removed lines in iotk that confused some preprocessors
|
|
* More glitches with new xc functionals, compatibility with
|
|
previous cases: HF, OEP, PZ
|
|
* Variable-cell optimization at fixed volume broke hexagonal symmetry
|
|
* NEB: possible problem in parallel execution (if command-line arguments
|
|
are not available to all processors) avoided by broadcasting arguments
|
|
* PWGui documentation updated to reflect cvs to svn switch
|
|
* Some formats increased to fit printout of large cells
|
|
* PW: the cell volume omega must be positive definite even when the
|
|
lattice vectors form a left-handed set
|
|
* PW: a bad initialization (of becsum) in the paw spin/orbit case
|
|
made the convergence more difficult
|
|
* PW: couldn't read any longer data files written by previous versions
|
|
* PHonon: problem with the D_4h group when the matrices of the group
|
|
are not in the same order as in the routine cubicsym
|
|
* Yet another LDA+CPU+U fix: forces were wrong in spin-polarized case
|
|
* PW was not stopping anymore when two inconsistent dft were given
|
|
* atomic: default for non-local correlation is set to " " AND upf%dft
|
|
is trimmed before being written by write_upf_v2.f90. Therefore older
|
|
versions of pw will still work if no vdW is present
|
|
* inlc label for vdw-df is set as VDW1, consistently with the comment and
|
|
needed to avoid matching conflict with VDW2
|
|
|
|
* * * * *
|
|
|
|
New in 4.3.1 version:
|
|
|
|
* New, improved version of GIPAW (available as a separate package)
|
|
* Effective Screening Medium (Otani and Sugino PRB 73 115407 (2006).
|
|
* CP: faster implementation of LDA+U
|
|
|
|
Fixed in 4.3.1 version:
|
|
|
|
* atomic: behavior of which_augfun='PSQ' made consistent with documentation
|
|
* CP: LDA+U buggy; PLUMED wasn't working
|
|
* Misc compilation and configure problems: line exceeding 132 characters,
|
|
syntax not accepted by some compilers, pathscale+mpif90 not recognized,
|
|
etc.
|
|
* PW: nasty out-of-bound bug leading to mysterious crashes or
|
|
incorrect results in some variable-cell calculations. Also in
|
|
variable-cell: last scf step could crash due to insufficient
|
|
FFT grid if the final cell was larger than the initial one
|
|
* PW: minor bug in damped dynamics (hessian matrix incorrectly reset)
|
|
* PW: bug in LDA+U forces for the Gamma-only case
|
|
* Electron-Phonon code wasn't working any longer in serial execution
|
|
* PH with input variable "fildrho" and D3 were not working due to
|
|
inconsistencies in the calls to io_pattern
|
|
* PWCOND: fixed bug when the write/read option is used for the case
|
|
of different leads.
|
|
* NEB + nonlocal exchange (DF-vdW) or hybrid functionals wasn't working
|
|
* NEB: incorrect parsing of intermediate images fixed
|
|
* HSE numerical problems in function expint
|
|
* XSPECTRA wasn't working any longer due to missing updates to
|
|
read_file_xspectra.f90
|
|
* epsilon.f90: the term 1 must be added to diagonal components only!
|
|
|
|
* * * * *
|
|
|
|
New in 4.3 version:
|
|
|
|
* CP only, experimental: parallelization over Kohn-Sham states
|
|
* Dispersion interactions (van der Waals) with nonlocal functional
|
|
* Additions to projwfc: k-resolved DOS, LDOS integrated in selected
|
|
real-space regions
|
|
* Constant-volume variable-cell optimization
|
|
* Non-colinear and spin-orbit PAW
|
|
* Penalty functional technique in DFT+U calculations (CP only)
|
|
|
|
Incompatible changes in 4.3 version:
|
|
|
|
* pw.x no longer performs NEB calculations. NEB is now computed
|
|
by a separate code, NEB/neb.x . NEB-specific variables are no longer
|
|
read by pw.x; they are read by neb.x after all pw.x variables
|
|
* NEB for cp.x no longer available
|
|
* iq1,iq2,iq3 removed from input in ph.x; use start_q, last_q instead
|
|
* Several global variables having the same meaning and different names
|
|
in CP and in all the other codes (PW) have been given a common name.
|
|
Calls to fft also harmonized to the CP interface fwfft/invfft:
|
|
Old (CP) New (PW) Old (PW) New (CP)
|
|
nnr/nnrx nrxx nrx[123] nr[123]x
|
|
nnrs/nnrsx nrxxs nrx[123]s nr[123]sx
|
|
ngml ngl ig[123] mill (replaces mill_l)
|
|
ngmt ngm_g
|
|
ngs ngms cft3/cft3s fwfft/invfft
|
|
ngst ngms_g
|
|
g gg
|
|
gx g
|
|
gcuts gcutms
|
|
ecutp ecutrho
|
|
ecutw ecutwfc
|
|
gzero/ng0 gstart
|
|
np, nm nl, nlm
|
|
nps, nms nls, nlsm
|
|
|
|
Fixed in 4.3 version:
|
|
|
|
* CP: Input external pressure is in KBar and not in GPa like it was
|
|
formerly in CP. Input value for variable "press" in cell namelist
|
|
should be given in KBar as stated in the documentation!
|
|
* CP: incorrect stress calculated in the spin-polarized case
|
|
* CP: memory leak in LDA+U calculations
|
|
* CPPP: spurious line in all versions since 4.2 was causing an error
|
|
* PW: LSDA + Gamma tricks + task groups = not working.
|
|
Also: pw.x -ntg 1 was activating task groups (harmless)
|
|
* PW: corrected an old bug for Berry's phase finite electric field
|
|
calculations with non-orthorhombic simulation cells. Also fixed
|
|
an old but minor bug on averaging of Berry phases between strings
|
|
* PW: problem with symmetrization in the non-collinear case
|
|
* PW: tetrahedra+non-collinear case fixed (courtesy of Yurii Timrov)
|
|
* option -D__USE_3D_FFT wasn't working any longer in v.4.2.x
|
|
* PP: calculation of ILDOS with USPP wasn't working in v.4.2.x
|
|
* PH: elph=.true. and trans=.false. was not working any longer.
|
|
* PH: electron-phonon data file for q2r.x was not properly written in
|
|
some cases (-q not in the star of q). Also: questionable syntax
|
|
for formats in lambda.f90 was not accepted by gfortran
|
|
* D3: k-point parallelization fixed again
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 4.2.1:
|
|
|
|
* CP: problem in electronic forces with OpenMP parallelization
|
|
* real-space Q functions (tqr=.true.) not working in non-collinear case
|
|
* XC potential in CP was not initialized when condition (rho > 10^(-30))
|
|
was not satisfied; this is usually harmless but potentially dangerous
|
|
* CP could not read data written from PW in spin-polarized cases
|
|
* In at least some cases, cpmd2upf.x was yielding incorrect PPs
|
|
* support for MKL incomplete (only in packaged version, not in cvs)
|
|
* glitch in pw2wannier if / missing at the end of outdir
|
|
* linking error when compiling qexml
|
|
* misc problems in plotband.f90
|
|
* the new G-space symmetrization was not working properly
|
|
for the magnetization in the non-collinear case
|
|
* CP: incorrect results in parallel execution if the card K_POINTS
|
|
was present in input and contained a point different from Gamma
|
|
* D3: Fermi energy shift was only symmetrized on the sub-set of the
|
|
symmetry operations that leave q unchanged.
|
|
* plot_io.f90: for large celldm(1), there was no space between ibrav
|
|
and celldm. Courtesy of E. Li.
|
|
* A problem in projwfc in the spin-orbit case introduced in version 4.1.3.
|
|
Courtesy of R. Mazzarello.
|
|
|
|
* * * * *
|
|
|
|
New in version 4.2:
|
|
|
|
* Removal of duplicated and unused routines
|
|
* Major reorganization of the distribution itself:
|
|
external packages no longer in the repository
|
|
* New package GWW for GW calculations with Wannier functions
|
|
* Grid parallelization for the phonon code, code cleanup
|
|
* Better OpenMP+MPI parallelization
|
|
* Real-space PP non-local projectors (experimental)
|
|
* Martyna-Tuckerman algorithm for isolated systems
|
|
* Better q=>0 limit for Exact-Exchange calculations
|
|
* HSE functional
|
|
* Bug fixes and output cleanup for cp.x autopilot
|
|
* Parallel symmetrization in G-space
|
|
|
|
Fixed in version 4.2:
|
|
|
|
* A few occurrences of uninitialized variables and of incorrect INTENT
|
|
* The value of DFT set in input (instead of DFT read from PP files) was
|
|
ignored by all codes using the data file (phonon, postprocessing, etc)
|
|
* PW: glitches in restart (now it works also with exact exchange)
|
|
* D3: real-space contribution to the Ewald term was incorrect, since the
|
|
initial release. Since such term is usually very small, the error was
|
|
also very small. Also: preconditioning was not properly implemented,
|
|
causing unnecessary slow convergence
|
|
|
|
Incompatible changes in version 4.2:
|
|
|
|
* changed defaults:
|
|
startingwfc='atomic+random' in pw.x (instead of 'atomic')
|
|
* calculations 'fpmd', 'fpmd-neb' removed from CP: use 'cp' or 'neb'
|
|
instead
|
|
* calculation 'metadyn' and related variables removed from PW and CP:
|
|
use the "plumed" plugin for QE to perform metadynamics calculations
|
|
* nelec, nelup, neldw, multiplicity variables removed from input:
|
|
use tot_charge and tot_magnetization instead
|
|
* calculation of empty Kohn-Sham states, and related variables, removed
|
|
from cp.x: use option disk_io='high' in cp.x to save the charge density,
|
|
read the charge density so produced with pw.x, specifying option
|
|
"calculation='nscf'" or "calculation='bands'"
|
|
* "xc_type" input variable in cp.x replaced by "input_dft" (as in pw.x)
|
|
* ortho_para variable removed from input (CP); diagonalization='cg-serial',
|
|
'david-serial', 'david-para', 'david-distpara', removed as well
|
|
Use command-line option "-ndiag N" or "-northo N" to select how
|
|
many processors to use for linar-algebra (orthonormalization or
|
|
subspace diagonalization) parallelization. Note that the default value
|
|
for ndiag/northo has changed as well: 1 if ScaLAPACK is not compiled,
|
|
Nproc/2 if Scalapack is compiled
|
|
* "stm_wfc_matching" removed from pp.x
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 4.1.3:
|
|
|
|
* CP: electric enthalpy wasn't working properly with spin polarization
|
|
* PWCOND: Bug fix in automatic generation of 2D k-points
|
|
* bug in PAW negatively affected convergence (but not the results)
|
|
* possible out-of-bound errors in divide_class and divide_class_so
|
|
* non initialized variables in PAW charge density plotting
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 4.1.2:
|
|
|
|
* fixed nonstandard C construct in memstat.c that picky compilers didn't like
|
|
* PBEsol keyword wasn't properly recognized
|
|
* call to invsym with overlapping input and output matrix could
|
|
result in bogus error message
|
|
* cp.x: update of dt with autopilot wasn't working
|
|
* for some magnetic point groups, having rotation+time reversal
|
|
symmetries, the k-point reduction was not correctly done
|
|
* wavefunctions for extrapolation written to wfcdir and not to outdir
|
|
* Some constraints were not working in solids, due to an incorrect
|
|
estimate of the maximum possible distance between two atoms
|
|
* Parallel execution of D3 wasn't working in at least some cases
|
|
(e.g. with k-point parallelization) since a long time
|
|
* restart of phonon code with PAW wasn't working
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 4.1.1:
|
|
|
|
* newly added DFT-D wasn't working properly with k-point parallelization
|
|
* Gamma-only phonon code wasn't working any longer if pseudopotentials
|
|
with nonlinear core correction were used
|
|
* Check of lspinorb flag consistency between left/right lead and
|
|
scattering region in pwcond.x was not working properly; wrong
|
|
print-out of E-Ef when Nchannels=0 also fixed.
|
|
* Check on convergence of variable-cell damped dynamics was not
|
|
working as expected in the presence of constraints
|
|
* Velocity rescaling in CP was not working, and it was performed
|
|
also if not required when ion velocities were set to 'random'
|
|
* ESPRESSO_TMPDIR is caught by gipaw.x as well
|
|
* Phonon calculation could not be performed with only local PPs
|
|
* Small error in the definition of the saw-tooth potential for slab
|
|
calculations with E-field: the "physical" dimensions of the R-space
|
|
grid are nr1,nr2,nr3 NOT nrx1,nrx2,nrx3
|
|
* Misc compilation problem for: gfortran v.4.1 (casino2upf),
|
|
pathscale 3.2 (mp_base), xlf 12.1 (buggy compilation of iotk)
|
|
* Possible memory leak in PW/update_pot.f90
|
|
* Spin-polarized calculations in CP had a bug since v.4.1 when using
|
|
parallel distributed diagonalization ("ortho" group)
|
|
* FFT glitches: Nec SX routines were not properly called,
|
|
OpenMP was not compatible with all FFTs
|
|
* augmentation charges in real space (tqr=.true.) and k-point
|
|
parallelization (pools) was not working due to bogus check
|
|
* fhi2upf.x : fixed segmentation fault in some cases with ifort
|
|
* OLYP XC functional was incorrectly flagged as Meta-GGA
|
|
(courtesy of Latevi Max Lawson Daku)
|
|
* Minor corrections and extensions to the documentation
|
|
|
|
* * * * *
|
|
|
|
New in version 4.1:
|
|
|
|
* New exchange-correlation functionals:
|
|
PBEsol and WC (courtesy of Willam Parker, Ohio State U.)
|
|
LDA with finite-size corrections (Kwee, Zhang, Krakauer,
|
|
courtesy of Ester Sola and Dario Alfe)
|
|
* Dispersion calculation with DFT-D (Grimme)
|
|
* mixed openMP-MPI parallelization (very experimental)
|
|
|
|
Fixed in version 4.1:
|
|
|
|
* the sum of all nuclear forces is no longer forced to zero in
|
|
Car-Parrinello dynamics. Forcing them to zero was not completely
|
|
correct -- only the sum of nuclear plus "electronic" forces should
|
|
be exactly zero -- and was causing loss of ergodicity in some cases.
|
|
* symmetry analysis for spin-orbit case: a few signs in the character
|
|
tables of C_3 and S_6 have been changed so that they agree with the
|
|
Koster-Dimmock-Wheeler-Statz tables.
|
|
* a problem in the plotting routine plotband.f90 could yield wrong
|
|
band plots even when the symmetry classification was correct.
|
|
* serious bug in plotting code pp.x: all plots requiring Fourier space
|
|
interpolation, i.e.: 1d, 2d, user-supplied 3d grid, spherical average,
|
|
were yielding incorrect results if performed on data produced by pw.x
|
|
(and cp.x) using Gamma-only option. Workaround introduced, but it works
|
|
(around) only if the desired data is first saved to file, then plotted.
|
|
* stop_run was not properly deleting files in the case of path calculations
|
|
* Coulomb pseudopotentials in UPF v.2 format were not working
|
|
(courtesy of Andrea Ferretti)
|
|
* electron-phonon calculation on a uniform grid of q-points +
|
|
Delta Vscf and dynamical matrices read from file should be fine now:
|
|
the Delta Vscf saved to file are no longer overwritten at each q-point.
|
|
Also: the xml file written by pw.x is no longer overwritten by ph.x.
|
|
* nasty problem with C routines receiving fortran strings as arguments.
|
|
The way it was done may lead to stack corruption and all kinds of
|
|
unexpected and mysterious problems under some circumstances.
|
|
Now fortran strings are converted to integer arrays, that can be
|
|
safely passed to C, and converted back in Modules/wrappers.f90
|
|
* USPP generated with ld1.x may have been incorrectly written to
|
|
UPF format v.2 in all 4.0.x versions . The error may have been
|
|
small enough to go unnoticed but may be not negligible. All USPP
|
|
in UPF format tagged as version 2.0.0 should be regenerated.
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 4.0.5:
|
|
|
|
* option calwf=1 (CP with Wannier functions) was not working
|
|
* more problems in symmetry analysis in special cases for C_4h and
|
|
D_2h symmetry
|
|
* various small memory leaks or double allocations in special cases
|
|
* problem with effective charges d Force / d E in the non-collinear+NLCC case
|
|
* calculation of ionic dipole, used for calculations with sawtooth
|
|
potential, used wrong reference point assuming the field parallel
|
|
to z axis (while it can be parallel to any reciprocal basis vector).
|
|
All relax calculation in non-orthorhombic cells, and all calculations
|
|
with option tefield and edir/=3, were completely wrong. Non-relax
|
|
calculation in the same cathegory were correct, apart from a constant,
|
|
but system-dependent, addictive factor in total energy.
|
|
* generation of supercells in matdyn was not working (since a long time)
|
|
* PWCOND: two more small bug fixed (in CVS since june)
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 4.0.4:
|
|
|
|
* Structural optimization with external sawtooth potential was not
|
|
working correctly (electric field disappeared after first run).
|
|
All versions after october 2005 affected.
|
|
* problem in FFTW v.3 driver in parallel execution (Davide)
|
|
* option maxirr disabled
|
|
* memory leak in pw_readfile in parallel
|
|
* the phonon code was not working when wf_collect=.true. and
|
|
either ldisp=.true. or lnscf=.true.
|
|
* incorrect make.sys produced by configure on some IBM machines
|
|
* rigid.f90: the fix introduced in v. 4.0.1 to improve convergence
|
|
wasn't really correct
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 4.0.3:
|
|
|
|
* CP: array qv allocated in newd wasn't deallocated in all cases,
|
|
leading to either a crash or a memory leak (Ralph)
|
|
* Task groups bug fix: array tg_rho was not cleared at every k point cycle.
|
|
This was causing problems with some combinations of "-npool" and "-ntg".
|
|
* PWCOND: a bug with some array bounds fixed (A. Smogunov)
|
|
* Problem with the generation of the atomic wavefunctions in the
|
|
projwfc code when a scalar relativistic PP is used with lspinorb=.true.
|
|
* Bug fix in symmetry analysis for the case S_6 (reported by Marino
|
|
Vetuschi Zuccolini) and also in: S_4, T_h, C_3h, C_4h, C_6h.
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 4.0.2:
|
|
|
|
* Nuclear masses not correctly displayed for variable-cell calculations
|
|
* Probably all results for EFG (electric field gradients) were wrong,
|
|
due to an incorrect multiplication of "r" with "alat" inside a loop
|
|
(should have been outside: routine PW/ewald_dipole.f90)
|
|
* Calculation with fixed magnetization and nspin=2 (using 2 fermi
|
|
levels) was not working in v. 4.0.1
|
|
* non linear core correction was not detected in FPMD run
|
|
* effective charges + US PP + spin-orbit not correct in noncubic cases.
|
|
* symm_type was not properly set by pw_restart (used in various
|
|
post-processing including phonons) when using free lattice
|
|
(ibrav=0) and symm_type=hexagonal.
|
|
* CP: conjugate gradient had a bug in some cases of parallel
|
|
execution. Also: default max number of iterations was not
|
|
what was promised in the documentation (100)
|
|
* phonon: alpha_pv depended on the number of unoccupied bands
|
|
in insulators (harmless).
|
|
* fpmd was using wrong forces propagate cell variables in
|
|
variable-cell calculations. Also: interpolation tables
|
|
were a little bit too small for variable cell simulation
|
|
(not really a bug but it could be annoying)
|
|
* Minor glitch in configure for pathscale compiler. Note that
|
|
in the machine that has been tested, compilation of iotk
|
|
fails for mysterious reasons if CPP = pathcc -E, while it
|
|
works with CPP = /lib/cpp -P --traditional
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 4.0.1:
|
|
|
|
* Some scripts used in tests/ and in examples were not
|
|
posix-compliant and could fail in some cases
|
|
* In cg calculations with cp, the case of no spin multiplicity
|
|
(i.e. nspin=1) with odd number of bands was yielding an error
|
|
"c second dimension too small"
|
|
* rigid.f90: sum over G-space in long-range term, used in q2r.x
|
|
and matdyn.x, wasn't really converged for sufficiently large cells
|
|
* too many automatic arrays in "set_asr" called in matdyn.f90,
|
|
causing a mysterious crash for systems larger than a few atoms
|
|
* incorrect call to "sgama" in matdyn.f90 could lead to failures
|
|
with strange messages when calculating phonon DOS
|
|
* c_mkdir is explicitly defined as integer*4 in order to prevent
|
|
problems in 64-bit machines with default 64-bit integers
|
|
* PP/chdens.f90: incorrect orthogonality test for axis
|
|
* GIPAW: 10^3 factor missing in conversion
|
|
* GIPAW: paw_recon[]%paw_betar[] was not initialised and caused NaN's
|
|
with IBM compilers. Courtesy of Christos Gougoussis (IMPMC, Paris).
|
|
* Minor glitches in PWGui
|
|
* cppp.x was not working in v.4.0
|
|
* Workaround for bluegene weirdness extended to complex hamiltonians
|
|
* PP/projwfc.f90: Problems with file names in systems > 1000 atoms
|
|
* Workaround for ATLAS bug causing random crashes
|
|
* Minor bug in helpdoc: adding syntaxFlush to linecard
|
|
* Incorrect dimensions in PW/local.f90 (courtesy of Zhiping)
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 4.0:
|
|
|
|
* Unpredictable results when the output from a spin-polarized CP
|
|
calculation was used for post-processing. This was due to an
|
|
incorrect treatment of the case where the number of up and down
|
|
states are not the same. There was also an inconsistency in the
|
|
treatment of the number of up and down electrons, that can be in
|
|
principle real, unlike the number of states that is integer
|
|
* In MD calculations with PWscf, there was the possibility of an
|
|
out-of-bound error, with unpredictable consequences, including
|
|
in at least one case hanging of parallel jobs
|
|
* Due to a bad dimensioning of variable hubbard_l, DFT+U results could
|
|
be wrong if atomic type N with U term has N > L=maximum hubbard L
|
|
* a few symmetries were confusing the symmetry finder
|
|
* serious bugs in Berry's phase calculation. It affected only the US
|
|
case and only some terms, so the error was small but not negligible.
|
|
There were three different bugs, one introduced when the spherical
|
|
harmonics were modified in the rest of the code, two that I think
|
|
have been there from the beginning.
|
|
* various glitches with wf_collect option in the non-collinear case
|
|
* mix_rho was not working properly for lsda with data saved to file
|
|
and double grid
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 3.2.1-3.2.3:
|
|
|
|
* CP in parallel execution had a serious bug if the third dimension
|
|
of FFT arrays (nr3x/nr3sx) was not the same as FFT order (nr3/nr3s)
|
|
* restart of pw.x in parallel could go bananas under some not-so-unusual
|
|
circumstances, due to bad setting of a variable
|
|
* various phonon glitches: pools and lsda, pools and dispersions,
|
|
option lnscf, were not working
|
|
* incorrect exchange-correlation contribution to the electro-optical
|
|
coefficient
|
|
* check for stop condition was unsafe with pools and could hang pw.x
|
|
* fixed occupations in parallel: array not allocated on all processors
|
|
* Yet another problem of poor accuracy of routines calculating spherical
|
|
bessel functions - harmless except in some cases of pseudopotential
|
|
generation
|
|
* DOS EOF characters present in some files could cause trouble
|
|
during installation
|
|
* restart in phonon calculations was not always properly working
|
|
* possible divide-by-zero error in dV_xc/dz (spin polarized case)
|
|
* gamma_gamma symmetry was not working for open-shell molecules
|
|
* T_h group not correctly identified in postprocessing
|
|
* missing initialization of rho could lead to serious trouble
|
|
if the physical and true dimensions of FFT grid did not coincide
|
|
* Ewald real-space term could have been incorrectly calculated
|
|
if an atom was far away from the unit cell
|
|
* Some variables were used before they were initialized - this could
|
|
lead to crashes or unpredictable behaviour on some machines
|
|
* lattice parameters a,b,c,cosab,cosac,cosbc were not properly
|
|
copied to the celldm in the case of triclinic lattice
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 3.2:
|
|
|
|
* In same cases the energy under an external sawtooth potential
|
|
simulating an electric field was not correct
|
|
* Case ibrav=13 fixed for good this time!!!
|
|
* Bug in PH/clinear.f90 for cells having nr1 /= nr2 may have
|
|
affected new electron-phonon algorithm
|
|
* Poor accuracy of routines calculating spherical bessel functions
|
|
for high l and small q - harmless except in very special cases
|
|
* LDA+U with variable-cell dynamics/relaxation was wrong due to
|
|
missing rescaling of the integrals of atomic wavefunctions.
|
|
This bug has been present since at least 3.0
|
|
* Parallel subspace diagonalization could occasionally fail;
|
|
replaced by a new algorithm that is much more stable
|
|
* Restart problems in parallel run for two cases:
|
|
1) with pools, 2) with local filesystems
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 3.1.1:
|
|
|
|
* Methfessel-Paxton broadening was hardcoded in the calculation of
|
|
the electron-phonon coefficients (ngauss1=1 in PH/elphon.f90).
|
|
There is no good reason to use this instead of simple gaussian
|
|
(ngauss1=0), which, moreover, guarantees positive definite results.
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 3.1:
|
|
|
|
* various problems in stress calculation, both in PW and in CP
|
|
* in phonon dispersion calculation, the threshold for diagonalization
|
|
was not always what was expected to be. Minor numerical differences
|
|
could result.
|
|
* the new algorithm for electron-phonon calculation removes a serious
|
|
bug in the old algorithm, present in v.2.1 to 3 included: when
|
|
electron-phonon coefficients were calculated together with the
|
|
dynamical matrix, the symmetrization of coeffcients was incorrect.
|
|
Results from separate calculations were correct.
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 3.0:
|
|
|
|
* latgen.f90 : case ibrav=13 bad
|
|
* kpoints.f : case ibrav=5 bad
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 2.1.5:
|
|
|
|
* bad forces and stresses with LDA+U in spin-unpolarised case
|
|
* bad printout of Lowdin charges in projwfc
|
|
* FPMD had a problem with some types of UPF PPs
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 2.1.4:
|
|
|
|
* Incorrect initial guess for occupancies in LDA+U (init_ns)
|
|
* bogus error in postprocessing with local pseudopotentials only
|
|
* several errors in third-order energy derivatives (D3/)
|
|
* checks on several unimplemented cases were missing
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 2.1.3:
|
|
|
|
* case ibrav=0 in CP was not properly working
|
|
* forces in CP with core corrections were wrong
|
|
(reported by Giacomo Saielli)
|
|
* damped variable-cell dynamics in PWscf was not working properly
|
|
* lambda.x could yield NaN's on negative frequencies
|
|
* option "write_save" was not working in parallel
|
|
* diagonalization of (0,0) matrix in init_paw_1
|
|
* out-of-bound error in readnewvan.f90 fixed
|
|
* FPMD: bug with UPF PP when betas are not ordered as l=0,1,2,...
|
|
* Possible out-of-bound error with US PP in some cases
|
|
* Martins-Troullier norm-conserving PP generation had a small
|
|
error when rcloc > rcut(l)
|
|
* the default for relativistic vs nonrelativistic calculation
|
|
in the atomic code was the opposite of what was intended
|
|
* electron-phonon calculation was not working properly if called
|
|
after a restart
|
|
* Parallel execution on local filesystems (i.e. not visible to all
|
|
processors) could hang due to a bad check in charge extrapolation
|
|
* When imposing hermiticity in matdyn.x and dynmat.x codes in pwtools
|
|
routine dyndiag was actually computing the complex conjugate of
|
|
the dynamical matrix. Eigenvectors were therefore wrong, while
|
|
eigenvalues were fine. (thanks to Nicolas Mounet)
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 2.1.2:
|
|
|
|
* The phonon code was yielding incorrect results when 4-dimensional
|
|
irreps were present (i.e. A point in graphite) and ultrasoft PP used
|
|
(reported by Nicolas Mounet)
|
|
* in some cases ld1 was writing a bad UPF file
|
|
* in some cases the charge density was not conserved during
|
|
the charge mixing
|
|
* various problems with potential extrapolation in neb and smd
|
|
* variable-cell dynamics and optimization was not working in parallel
|
|
* Berry phase calculation in parallel should have been disabled
|
|
* bug in readfile_config when restarting without a "*.save" file
|
|
* crash in pw2casino due to bad call to v_of_rho
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 2.1.1:
|
|
|
|
* memory leak in Raman code
|
|
* disproportionate memory requirement in phonon code with USPP
|
|
* dangerous calls to read_restart_tetra and write_restart_tetra
|
|
when restarting with no allocated tetrahedra
|
|
* vc-relax was not working
|
|
* projwfc failed with lda+U
|
|
* incorrect automatic generation of k-points in the non colinear case:
|
|
inversion symmetry is not always present because of the presence of
|
|
a magnetic field in the Hamiltonian
|
|
* electron-phonon calculation was not working if called directly
|
|
after a phonon calculation
|
|
* PWCOND + FFTW + parallel execution = not good
|
|
* cell minimization with steepest descent was not working (CP/FPMD)
|
|
* various Alpha, IBM, SGI, SUN, PGI compilation problems
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 2.1:
|
|
|
|
* various T3E compilation problems
|
|
* cpmd2upf was yielding incorrect DFT if converting BLYP PPs
|
|
* some variables not properly written and read in restart file
|
|
* The value of gamma_only was not correctly set when restarting or
|
|
reading from file with option __NEW_PUNCH enabled
|
|
* Incorrect calculation of eloc in pw2casino
|
|
* Two serious bugs in the local-TF screening :
|
|
possible occurrence of division by zero (present since v1.2),
|
|
wrong mixing of spin polarized systems
|
|
* cpmd2upf failed with some files due to bad check
|
|
* Intel compiler v.8: wavefunction files four times bigger than needed
|
|
* compilation problems on some version of SGI compiler
|
|
* non-collinear code was not working with insulators and nbnd > nelec/2
|
|
* multiple writes to file in parallel execution when calculating
|
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electron-phonon coefficients
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* various bugs in LBFGS
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|
* NEB + LDA+U = crash
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|
* compilation problems with __NEW_PUNCH
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|
* planar average crashed if used with a cubic system
|
|
* Gamma-only phonon code not working for Raman calculations
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|
in some cases
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|
* yet another bug in phonon and k-point parallelization when
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reading namelist (phq_readin)
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|
* options startingwfc and startingpot were ignored if restarting
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|
from a previous calculation
|
|
* pw2casino interface didn't work properly in spin-polarized case
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|
and didn't use variable "outdir"
|
|
* minor bug in pwtools/pwo2xsf.sh
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|
* serious bug in the path interpolator
|
|
* phonon, post_processing, various other auxiliary codes were
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|
not working with k-point parallelization (pools) due to
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double call to init_pool
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|
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* * * * *
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|
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Fixed in version 2.0:
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|
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* wrong results when running Berry-phase calculation in parallel execution:
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it was not implemented but no warning was issued
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* variable-cell code was subject to overflow and floating-point errors
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|
* phonon + nosym=.true. was not properly done
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|
* out-of-bound error in Berry Phase calculation
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|
* out-of-bound errors in phonon if 4-dimensional irreps were present
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|
(also d3.x was not working properly in this case)
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|
* Berry-phase calculation had problems in low-symmetry cases
|
|
* phonon with k-point parallelization (pools) was yielding wrong
|
|
results in some cases (since v. 1.2 included)
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|
* upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess
|
|
* PW/input.f90: lattice parameter a converted to wrong units if input
|
|
is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:)
|
|
* Wrong coordinates written if atomic_positions='crystal'
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|
(thanks to Francois Willaime)
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|
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|
* * * * *
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|
|
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Fixed in version 1.3.0:
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|
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* PH/elphon.f90 : el-ph calculation in the US case was not correctly
|
|
working in v.1.2.0 (it was not implemented in previous versions).
|
|
An US term in the calculation of deltaV * psi_v was missing.
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|
Fixed by M. Wierzbowska and SdG
|
|
* various problems caused by too short file names fixed:
|
|
file and directory names up to 80 characters are allowed
|
|
(thanks to Serguei Patchkovskii and others)
|
|
* LAPACK routines DSYTRF and DYSTRI require some character arguments
|
|
(like 'U', 'L'). While most LAPACK implementations accept both
|
|
lowercase and uppercase arguments, the standard is uppercase only.
|
|
Various anomalies in self-consistency were caused by lowercase
|
|
arguments.
|
|
* Incorrect Make.pc_abs fixed
|
|
* PGI compiler v.3.3-2 on Linux: PP/chdens.x coredump fixed
|
|
* various T3E glitches in v.1.2.0 fixed
|
|
* PP/work_functions.f90 : STM maps did not work in version 1.2.0
|
|
(undefined variable lscf was used, call to sum_band no longer needed)
|
|
* PP/projwave.f90: symmetrization of projected dos was incorrectly
|
|
performed using d1,d2,or d3 instead of their transponse.
|
|
(affects all previous versions)
|
|
* PW/new_ns.f90: symmetrization of occupation matrix ns needed for LDA+U
|
|
calculations used incorrectly d2 matrices instead of their transponse.
|
|
Thanks to Lixin He for finding out the problem and the solution.
|
|
(affects all previous versions)
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 1.2.0 (f90):
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|
|
|
* dynmat.f90: out-of-bound error fixed
|
|
* pplib/chdens.F90, pplib/projwave.F90 : compilation problems
|
|
for alpha (found by Giovanni Cantele)
|
|
* postprocessing routines: problems with unallocate pointers
|
|
passed to subroutine plot_io fixed (found by various people)
|
|
* postprocessing with ibrav=0 was not working properly
|
|
* rather serious bug in cinitcgg (used by conjugate-gradient
|
|
diagonalization) could produce mysterious crashes. The bug
|
|
appeared in version 1.1.1.
|
|
* pplib/dos.f90 was not plotting the expected energy window
|
|
* pplib/chdens.F90, pplib/average.F90 : wrong call to setv
|
|
could cause an out-of-bound error
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 1.1.2 (f90):
|
|
|
|
* a check on the number of arguments to command line in parallel
|
|
execution was added - Intel compiler crashes if attempting to
|
|
read a nonexistent argument
|
|
* tmp_dir was incorrectly truncated to 35 characters in
|
|
parallel execution
|
|
* variable "kfac" was not deallocated in stres_knl. A crash in
|
|
variable-cell MD could result.
|
|
* an inconsistent check between the calling program (gen_us_dj)
|
|
and the routine calculating j_l(r) (sph_bes) could result in
|
|
error stop when calculating stress or dielectric properties
|
|
* errors at file close in pw.x and phonon.x in some cases
|
|
* tetrahedra work for parallel execution
|
|
(ltetra is now distributed in bcast_input)
|
|
* fixed some problems in automatic dependencies (Giovanni Cantele)
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 1.1.1 (f90) and 1.0.3 (f77):
|
|
|
|
* LSDA calculations need either gaussian broadening or tetrahedra
|
|
but no input check was performed
|
|
* restarting from a run interrupted at the end of self-consistency
|
|
yielded wrong forces
|
|
* projwave.F (projection over atomic functions) was not working
|
|
with atoms having semicore states (found by Seungwu Han)
|
|
* stm.F : option stm_wfc_matching was not working properly
|
|
if symmetry was present (no symmetrization was performed)
|
|
* dynmat.x : displacement patterns in "molden" format were
|
|
incorrectly divided by the square root of atomic masses
|
|
* d3: misc. problems in parallel execution fixed
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 1.1.0 (f90) and 1.0.2 (f77):
|
|
|
|
* an inconsistency in the indexing of pseudopotential arrays could
|
|
yield bad dielectric tensors and effective charges if atoms where
|
|
not listed as first all atoms of type 1, then all atoms of type 2,
|
|
and so on (found by Nathalie Vast)
|
|
* phonon with ibrav=0 was not working (info on symm_type was lost:
|
|
found by Michele Lazzeri)
|
|
* the generation of the two random matrices needed in the calculation
|
|
of third order derivatives was incorrect because the random seed
|
|
was not reset. This produced crazy results for q<>0 calculations.
|
|
* the check on existence of tmp_dir did not work properly on
|
|
Compaq (formerly Dec) alphas (thanks to Guido Roma and Alberto
|
|
Debernardi).
|
|
* a system containing local pseudopotentials only (i.e. H)
|
|
produced a segmentation fault error
|
|
* getenv was incorrectly called on PC's using Absoft compiler:
|
|
the default pseudopotential directory was incorrect
|
|
* out-of-bound bug in pplib/dosg.f fixed. It could have caused
|
|
mysterious crashes or weird results in DOS calculations using
|
|
gaussian broadening. Thanks to Gun-Do Lee for fixing the bug.
|
|
* a missing initialization to zero in gen_us_dy.F could have
|
|
yielded a wrong stress in some cases
|
|
* phonons in an insulator did not work if more bands (nbnd)
|
|
were specified than filled valence band only
|
|
* electron-phonon calculation was incorrect if nonlocal PPs
|
|
were used (that is, almost always)
|
|
* Real space term in third order derivative of ewald energy
|
|
was missing (not exactly a bug, but introduced a small error
|
|
that could be not negligible in some cases)
|
|
* bad call in dynmat.f corrected
|
|
* compilation problems for PC clusters fixed (thanks to Nicola Marzari)
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 1.0.1:
|
|
|
|
* recovering from a previous run in pw.x did not work on PC's
|
|
* recovering from a previous run in pw.x did not work for stress
|
|
calculation
|
|
* poolrecover did not compile on some machines (thanks to Eric Wu)
|
|
* PC with absoft compiler (and maybe other cases as well):
|
|
bad type conversions for REAL and CMPLX resulted in poor
|
|
convergence in some test cases. DCMPLX, DREAL used instead.
|
|
* Asymptotic high- and low-density formulae used in PW91 and PBE
|
|
unpolarized functionals gave a small but not negligible error,
|
|
leading to bad convergence of structural optimization
|