mirror of https://gitlab.com/QEF/q-e.git
1299 lines
62 KiB
Plaintext
1299 lines
62 KiB
Plaintext
New in 6.0 version:
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* New XML data file according to the XML Schema
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* Non-collinear magnetism implemented in epsilon.x, code restructuring
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(Tae-Yun Kim, Andrea Ferretti, Cheol-Hwan Park)
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* Lin Lin's ACE (Adaptively Compressed Exchange) for hybrid functionals
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(Ivan Carnimeo)
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* Improved real-space treatment of Q and beta functions with Fourier
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filtering (Stefano de Gironcoli)
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Fixed in 6.0 version:
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* TDDFPT, PWCOND, GWW: redirection to /dev/null broke Windows executable
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(commit 12357)
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* PDOS in the noncolinear case was broken by recent changes in indexing
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(courtesy Mitsuaki Kawamura) (commit (12366)
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* Incorrect format (old version) of the dynamical matrix if ibrav=0 in PHCG
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(commit 12367,12369) and incorrect format if more than 99 atoms
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(commit 12393) (courtesy Shaofeng Wang)
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* disk_io='high' crashing in MD runs (courtesy David Strubbe)
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(commit 12388)
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* Fix for NEB+hybrid functionals (courtesy Davide Colleoni)
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(commit 12391)
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* Incorrect Wyckoff site labels for group #138, origin_choice=2
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(courtesy Marton Voros) (commit 12426)
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* PHonon: support for Goedecker-Hutter-Teter pseudopotentials was missing
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(courtesy of Sebastiano Caravati)
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* turboTDDFPT: Problem if empty states were also computed.
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Incompatible changes in 6.0 version:
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* Support for AIX removed
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* The hamiltonian h_psi no longer needs "npw" and "igk" to be initialized
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via module "wvfct", but it needs "current_k" to be set to the index of
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the current k-point
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* k-point dependent variables npw, igk, and (in LR codes) npwq, igkq,
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become local and point to global variables "ngk" and "igk_k", via the
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k-point index "ik" or, in LR codes, via "ikks" and "ikkq" indices.
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The global variables are computed once, stored in memory, no I/O is done.
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Variable "iunigk" deleted (contained unit for I/O of indices).
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* "nbnd_occ" variable is now dynamically allocated
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* Duplicated and confusing "outdir" variable removed from "io_files"
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* Due to frequent problems with mailers, "make.sys" is renamed "make.inc"
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* "allocate_fft" no longer calls "data_structure" to compute dimensions
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of the various grids: it just allocates FFT arrays
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* * * * *
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New in 5.4 version:
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* Calculation of the Magnetic anisotropy energy is implemented (in the limit
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of small spin-orbit coupling) using the Force theorem (A. Smogunov)
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* Support for FFT with ARM Performance Library (-D__ARM_LIB) added (F. Spiga)
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* Non-blocking FFT communications (-D__NON_BLOCKING_SCATTER) (C. Cavazzoni)
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* Bethe-Salpeter equation added to GWL (P. Umari)
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* Support for QM-MM using MPI (C. Cavazzoni and M. Ippolito)
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* Phonons with vdw-DF (S. de Gironcoli and R. Sabatini) and with DFT-D2
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(P. Giannozzi and F. Masullo)
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* Addition of EPW to compute electron-phonon properties using Wannier
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interpolations (S. Poncé, E. R. Margine, C. Verdi, and F. Giustino).
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Fixed in 5.4 version:
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* New configure wasn't working properly for some Macintosh due to a
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missing line (commit 11976) and on BG (commit 12333)
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* Possible conflict between FFTW in MKL and in Modules/fftw.c solved
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(commit 11980)
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* Incorrect printout from bands.x for nspin=2 (commit 12064)
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* parallel make broken by missing dependency (commit 12076)
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* generate_vdW_kernel was crashing in parallel on more than 210 processors
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(210 = default number of different q_i and q_j pairs) (commit 12077)
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* Incorrect normalization in epsilon.f90 for nspin=2, some inaccuracy
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for 'mv' and 'mp' smearing (courtesy of Tae Yun Kim and Cheol-Hwan Park,
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Seoul National University) (commit 12082)
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* Incorrect sum over pools in epsilon.f90 for nspin=2 (courtesy of Mariella
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Ippolito, CINECA) (commit 12218)
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* Hybrid functionals with USPP and k-point parallelization now work
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(commit 12242)
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* Raman with no symmetry wasn't working properly due to bad logic of
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routines symmatrix3 and symtensor3 (courtesy of Marc Blanchard and
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Michele Lazzeri, IMPMC) (commit 12334)
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Incompatible changes in 5.4 version:
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* Directories PW/tests/ and CPV/tests/ deleted, superseded by "testcode"
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tests in test-suite/
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* k+G indices "igk" no longer written to and read from file (PW only,
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will be extended to all codes)
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* Matrix inversion routines merged into "invmat" in module matrix_inversion
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* Module "gvecw", in Modules/gvecw.f90, includes previous CP module "gvecw"
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and several PW variables taken out from module "wvfct":
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qcutz, ecfixed, q2sigm, ecutwfc
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New variable gcutw=ecutwfc/tpiba2 used also in PW every time "gk_sort"
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is called - gcutw is initialized at startup or when data files are read
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* Common modules for linear-response codes moved to new directory LR_Modules/
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* Routines for subspace diagonalization moved to LAXlib/
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* flib/ directory deleted, routines in flib/ moved to Modules/
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* * * * *
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New in 5.3.0 version:
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* projwfc.x: PDOS with PAW projectors and all-electron basis functions
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* X3LYP hybrid functional (using VWN_1_RPA)
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* B3LYP hybrid functional (using VWN) and B3LYP-V1R (using VWN_1_RPA)
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* New modular configure
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Fixed in 5.3.0 version:
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* projwfc.x: When pw.x was run on a different number of processors and
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twfcollect was not true, projwfc.x was silently giving wrong results.
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Thanks to Hande Toffoli for reporting.
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* Usage of "~" in pseudo_dir is sometimes acceptable by fortran but not
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by C. If so, a message is printed instead of weird characters in MD5.
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* PHonon: Gamma-specific code segfaulting with GGA
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* NaN's in stress with nonlocal functionals when the physical dimensions of
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FFT arrays is larger than the true ones and arrays are padded with zeros
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* pw.x: "task-group" parallelization wasn't working properly when the number
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of bands was smaller than the number of task groups. Affects v.5.2.1.
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* TDDFPT: lrpa (Random Phase Approximation) keyword was not present in
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the namelist for turbo_lanczos.x code. The turboEELS code was not
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working correctly with just one k point; for metals there were wrong
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weights leading to small errors near the Fermi level; the code was not
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working correctly with ultrasoft PP's.
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* pw.x: stress with TS-vdw wasn't correct - courtesy of Thomas Markovich
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* The local correlation energy of B3LYP hybrid functional wasn't the "true"
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one for B3LYP. This caused discrepancies up to of a few tenths of eV
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in Kohn-Sham energies with respect to the "true" B3LYP. VWN is used
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to define the LDA correlation. B3LYP-V1R (B3LYP using VWN_1_RPA instead)
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has also been added.
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* Constrained dynamics in pw.x wasn't completely correct
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Incompatible changes in 5.3.0 version:
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* Standard F2003 calls to: get_environment_variable, get_command_argument,
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command_argument_count, flush, are used everywhere instead of wrappers.
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Some old compilers may no longer work and must be considered unsupported.
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* Old Fermi Surface plotting tools kvecs_FS.f, bands_FS.f90, in PW/tools/,
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replaced by new code PP/src/fermisurface.f90
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* Reshuffling of FFT-related modules:
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"gather_*" and "scatter_*" routines moved from module fft_base
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to module scatter_mod
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* All FFT-related code moved to FFTxlib/
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* Linear algebra parallelization made independent of its parent communicator
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by introducing variable ortho_parent_comm, addressing the whole group.
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In PW ortho_comm is now a sub-communicator of intra_pool_comm and nolonger
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of intra_bgrp_comm.
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* * * * *
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New in 5.2.1 version:
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* svdW-DF, a proper spin version of vdW-DF (PRL 115, 136402 (2015);
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courtesy of Timo Thonhauser)
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* XSpectra: various improvements, extension to L_23 edges
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* ESM: various improvements, constant-bias (PRL 109, 266101 (2012))
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calculations for both pw.x and neb.x (courtesy of Minoru Otani)
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Incompatible changes in 5.2.1 version:
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* "pot" parallelization level, no longer used, removed
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* Obsolete calls to SCSL and SUNPERF library FFTs removed
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Fixed in 5.2.1 version:
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* PW: incorrect calculation of maximum number of plane waves could lead
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to error exit with hybrid functionals and ultrasoft pseudopotentials
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* PW: cell_dofree = '2Dshape' wasn't working as expected
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* PW: a few do loops included more FFT planes than physical ones in real
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space, leading to inaccuracies in real-space augmentation charge and xdm,
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only if the number of processors nproc_bgrp was not a divisor of nr3
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* XSpectra: v.5.1.2 and 5.2.0 contained a bug in parallelization that could
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lead to incorrect results
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* TDDFPT: mismatch between actual and expected format of save file
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* Various fixes for compilation on NAG compiler
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* * * * *
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Incompatible changes in 5.2.0 version:
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* various "gather" and "scatter" routines removes and replaced by two
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interface routines gather_grid, scatter_grid, valid for all FFT grids
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and for both real and complex arrays; realspace_grid_init_custom and
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realspace_grids_init merged into realspace_grid_init, for each grid
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* __STD_F95 preprocessing option removed: all compilers that do not allow
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allocatable arrays in derived types are no longer supported
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New in 5.2.0 version:
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* Goedecker-Hutter-Teter pseudopotentials directy supported in analytical
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form (courtesy of Sebastiano Caravati)
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* PW: Hybrid functionals with reduced cutoff for Vx\psi should now work
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also with k-points and for stress calculation
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* PW: real-space treatment of augmentation charges in USPP and PAW can
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be used in (fixed-cell) structural relaxation as well
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* PW: speedup of USPP with full G-space treatment of augmentation charges
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* PW: Hybrid functionals for USPP now working
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* PW: Improved ESM, works also for NEB and with postprocessing codes;
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constant-bias potential (constant-mu) calculations (PRL109, 266101, 2012)
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implemented (courtesy of Minoru Otani)
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* TDDFPT contains now the turboEELS code for the calculation of the
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Electron Energy Loss and Inelastic X-ray Scattering Spectra
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Fixed in 5.2.0 version:
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* PP: projwfc.x wasn't working any longer for noncolinear case without
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spin-orbit in 5.1.x versions
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* PW: ordering of beta functions incorrect in USPP + hybrid functionals.
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* PW: floating-point error could occur in rVV10 functional
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* * * * *
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New in 5.1.2 version:
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* PW: Hybrid functionals for USPP and PAW still have problems, disabled
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* code "molecularpdos.x" computing PDOS on selected molecular orbitals
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separately computed (courtesy of Guido Fratesi)
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* TDDFPT: a few more options, improved documentation, compatibility
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with "Environ" plugin
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* Added spin-polarized b86r exchange (courtesy of Ikutaro Hamada)
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Incompatible changes in 5.1.2 version:
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* XSpectra: variable ef_r, used to eliminate the occupied states
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from the spectrum, replaced by new variable xe0
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* PHonon: input variable iverbosity => verbosity
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* The (undocumented) *.evp file of CP uses a slightly different format
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(equally undocumented) since v.5.1.1. In order to use original format,
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compile with __OLD_FORMAT preprocessing variable on.
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Fixed in 5.1.2 version:
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* Option wf_collect wasn't working with LSDA and one k-point per pool
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* Restarting from interrupted calculations could be spoiled by options
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"startingwfc" and "startingpot": warning added
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* Bug in space-group generator in the monoclinic case.
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* atomic: a small bug was preventing the generation of non-PAW
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pseudopotentials with GIPAW reconstruction data
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* Changes made in rev.10251 had broken pw.x -pw2casino when just
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one k-point per processor was present. Also: pp converter from upf
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to casino produced invalid pp for Z>=10 due to insufficient format
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* Symmetry printout could lead to error exit in same cases
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* Restarting from incomplete calculation could lead in some cases
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to mysterious crashes due to usage of unitialized communicator
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* PH: option only_init + US or PAW was not working.
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* Minor printout bug: the printed number of symmetries with fractional
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translations was sometimes incorrect in the noncollinear magnetic case.
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* * * * *
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Incompatible changes in 5.1.1 version:
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* Regularization of DFT names for nonlocal functionals:
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"vdw-df3" replaced by "vdw-df-obk8"
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"vdw-df4" and "optb86b-vdw" replaced by "vdw-df-ob86"
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"rev-vdw-df2" replaced by "vdw-df2-b86r"
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Explanation: We have tried to unify the naming convention of the vdW-DF
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family of functionals built on "Dion et al., PRL 92, 246401 (2004)."
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Within this family, numbering should be used for different non-local
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pieces of the functionals, such as vdW-DF2. If functionals only change the
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(semi)local contribution, the choice of (semi)local functional should be
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attached at the end of the name, such as vdW-DF-C09 or vdW-DF-cx.
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New in 5.1.1 version:
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* CP: Hybrid functionals with Wannier functions
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* Added possibility to provide structure via space-group number and
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Wyckoff positions (experimental)
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* Added vdW-DF-cx, Berland and Hyldgaard, PRB 89, 035412 (2014)
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(courtesy of Timo Thonhauser)
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* PW: TB09 meta-GGA functional (requires libxc)
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* PW: the code can capture "signals". typically sent by batch queues
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when allowed time is close to expire, and terminate gracefully.
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Experimental, to be enabled at compile time (see the user guide)
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* TDDFPT: Implemented a restart option in turbo_Davidson
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Fixed in 5.1.1 version:
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* PWscf: variable-cell glitches at last scf step
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* PWscf & PHonon: added several checks for unimplemented features
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* PWscf: energy related to external forces wasn't correct
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* CP: Wannier functions dynamics with nspin=2 wasn't working
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* PWscf: restart in variable-cell case wasn't working in v.5.1
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* pot_extrapolation='none' was crashing with a bogus error message
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* PHonon: the recently introduced fix to the G=0 component of the
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deformation potential at q=0 was not working properly
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* Kernel table for rVV10 nonlocal functional was not written to file,
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breaking restart and postprocessing (no problem for scf)
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* Strange compilation bug on some IBM machines
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* Minor bug plus OpenMP bug in ESM implementation
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* Small bug leading to crashes when restarting some type of constrained
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magnetization calculations (courtesy of Florian Thoele, ETHZ)
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* * * * *
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New in 5.1 version:
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* "Cold restart" for Car-Parrinello dynamics
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* Calling QE from external codes made easier: see new subdirectory COUPLE
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* PW: Hybrid functionals for USPP and PAW (experimental)
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* PW: partial support to the use of k-point labels in the Brillouin zone
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* PW: Langevin dynamics with Smart Monte Carlo
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* CP and PW: Tkatchenko-Scheffler vdW correction (experimental)
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* GWW replaced by GWL (using Lanczos chains)
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* turboTDDFT: pseudo_Hermitian Lanczos algorithm and
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Davidson-like diagonalization added
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* PWCOND with DFT+U
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* New functionals: gau-pbe, PW86 (unrevised), B86B, XDM (exchange-hole
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dipole moment) model of dispersions, vdW-DF-obk8, vdW-DF-ob86 (Klimes
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et al), rVV10, vdW-DF2-b86r
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* PHonon: Calculation of phonon dispersions using the finite displacements
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supercell approach. See subdirectory FD/ in PHonon.
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* dynmat.x can calculate phonon contribution to dielectric tensor
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* turboTDDFT now supports hybrid functionals (only with norm-conserving
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pseudopotentials)
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* "image" parallelization re-introduced in pw.x: see code "manypw.x"
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Incompatible changes in 5.1 version:
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* Initialization of MPI modified in order to simplify usage of QE routines
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from external codes. It is now possible to run an instance of QE into a
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mpi communicator passed by the external routine. Changes affect a few MPI
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initialization routines (e.g. mp_start) and some MPI related modules;
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the communicator must be explicitly specified when calling mp_* interfaces
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to low-level MPI libraries.
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* Input variable "london" should be replaced by " vdw_corr='Grimme-D2' "
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* Routine "electrons" doesn't deal any longer with non-scf cases;
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use routine "non_scf" instead. For hybrid functionals, the loops over
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the charge density and over the exchange potential have been separated.
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* Restart mechanism of pw.x changed a lot. It works ONLY if you stop
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the code cleanly with the prefix.EXIT file, or by setting "max_seconds";
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disk_io='high' no longer needed (use it ONLY if tight with memory)
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Restarting from hard crashes is no longer supported.
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* Major restructuring of DFT+U and related modules in PW: related variables
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moved to module ldaU, "swfcatom" moved to module "basis"
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* Definition of "nwordwfc" in PP/ follows the same logic as in PW/
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* Calls to "find_equiv_sites" and "writemodes" changed (fixed dimension
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"nax" removed)
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* Call to "open_buffer" changed: unit must be a valid fortran unit > 0;
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max number of records is no longer specified; a new flag explicitly
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specifies if writing to RAM buffer is required. Functionalities of
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Modules/buffers.f90 have been considerably modified and extended.
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Fixed in 5.1 version:
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* PWscf: bug in finite electric field in noncolinear case
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* PHonon: G=0 component of the deformation potential at q=0 was incorrect
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(the contribution from the average coulomb potential, i.e. the integral
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of the Coulomb contribution on the unit cell, was missing). For more
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details, see M. Calandra et al. Phys. Rev. B 82 165111 , section III B.
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* PWscf: spin-polarized HSE for PAW was incorrectly implemented
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* PHonon: Gamma-specific code wasn't properly restarting in parallel
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* PHonon: epsil + paw was not working with k-point parallelization.
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* PHonon: problem with the symmetry analysis in D_6h. The problem appeared
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in special cases after the symmetry reshuffling made by the phonon code.
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* PWscf: starting with uniform charge worked only for non-spin-polarized
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calculations. Not a big deal unless one used HGH or other pseudopotentials
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without atomic charge information
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* PWscf: Forces with finite electric field (lelfield=.true.) and US PP
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were incorrect in parallel execution
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* D3: bug when the crystal has symmetry but the small group of the
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q-point has no symmetry.
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* Bogus "file not found" error in pp.x when extracting quantities not
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requiring wave functions if these were "collected" - v.5.0.2 only
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* Some quantities calculated in real space (including the charge itself
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when tqr=.true.) were not always accurately computed in parallel
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execution if the number of planes wasn't the same for all processors
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* Bogus symmetry error in NEB due to missing re-initialization
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of fractional translations
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* * * * *
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Fixed in 5.0.3 version:
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* PW, PP, PHonon: files for DFT+U produced by previous versions
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could no longer be read
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* PHonon: restart with convt=.true. was not working with PAW
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* PHonon: in matdyn.x, displacement patterns were no longer correct
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if eigenvectors of the dynamical matrix were also written to file
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* PHonon: compatibility with files produced by previous releases
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was broken if pools were used
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* VERY NASTY PHonon bug: symmetry Sq=-q+G introduced in v.5.0.2
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could lead to bad phonons in some cases and has been disabled
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* PHonon: effective charges eu + PAW were not accurate with pools;
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effective charges eu + US PP + spin-orbit nonmagnetic were not
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working in parallel.
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* Bug fix for NC pseudos with GIPAW info, for upf version 2 only:
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Pseudo local potential was incorrectly written and read.
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* divide_class: wrong check for T_h
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* PP: incorrect check yielding bogus error in bands.f90 (v.5.0.2 only)
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* CP wasn't working properly with USPP having distinct Q functions
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for each value of l, due to the never ending l/l+1 problem
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* * * * *
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New in 5.0.2 version:
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* 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: Noncollinear/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 noncolinear magnetization
|
|
wasn't working properly
|
|
* PW: tetrahedra were not working with magnetic symmetries,
|
|
and not yet working in the noncolinear 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 noncollinear 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 noncollinear case
|
|
* PW: tetrahedra+noncolinear 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 noncollinear 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 noncollinear 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 noncollinear+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 noncollinear 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
|
|
electron-phonon coefficients
|
|
* various bugs in LBFGS
|
|
* NEB + LDA+U = crash
|
|
* compilation problems with __NEW_PUNCH
|
|
* planar average crashed if used with a cubic system
|
|
* Gamma-only phonon code not working for Raman calculations
|
|
in some cases
|
|
* yet another bug in phonon and k-point parallelization when
|
|
reading namelist (phq_readin)
|
|
* options startingwfc and startingpot were ignored if restarting
|
|
from a previous calculation
|
|
* pw2casino interface didn't work properly in spin-polarized case
|
|
and didn't use variable "outdir"
|
|
* minor bug in pwtools/pwo2xsf.sh
|
|
* serious bug in the path interpolator
|
|
* phonon, post_processing, various other auxiliary codes were
|
|
not working with k-point parallelization (pools) due to
|
|
double call to init_pool
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 2.0:
|
|
|
|
* wrong results when running Berry-phase calculation in parallel execution:
|
|
it was not implemented but no warning was issued
|
|
* variable-cell code was subject to overflow and floating-point errors
|
|
* phonon + nosym=.true. was not properly done
|
|
* out-of-bound error in Berry Phase calculation
|
|
* out-of-bound errors in phonon if 4-dimensional irreps were present
|
|
(also d3.x was not working properly in this case)
|
|
* 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)
|
|
* 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'
|
|
(thanks to Francois Willaime)
|
|
|
|
* * * * *
|
|
|
|
Fixed in version 1.3.0:
|
|
|
|
* 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.
|
|
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):
|
|
|
|
* 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
|
|
|