mirror of https://gitlab.com/QEF/q-e.git
1080 lines
43 KiB
Plaintext
1080 lines
43 KiB
Plaintext
New in svn version:
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* dynmat.x can calculate phonon contribution to dielectric tensor
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* CELL_PARAMETERS written on output using the same format as in input
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* turboTDDFT now supports hybrid functionals (only with norm-conserving
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psudopotentials.)
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Fixed in svn 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 pool were used
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* PHonon: the recently introduced symmetry Sq=-q+G has still some problem:
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currently disabled
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* divide_class: wrong check for T_h
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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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* PP: incorrect check 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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Incompatible changes in svn version:
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* calls to "find_equiv_sites" and "writemodes" changed (fixed dimension
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"nax" removed)
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New in 5.0.2 version:
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* DFT+U with on-site occupations from pseudopotential projectors;
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DFT+U+J (both experimental)
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* Calculation of orbital magnetization (experimental)
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Fixed in 5.0.2 version:
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* the random-number generator wasn't checking for incorrect seeding;
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under some unlikely circumstances this might lead to strange errors
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* k-point parallelization in v.5.0 and 5.0.1 was affected by a subtle
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problem: the distribution of plane waves was not always the same on
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all pools of processors. While results were still correct, strange
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problems (e.g. lockups) could result. Also: there are more and more
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machines that are not able to produce the same results starting from
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the same data on different processors. Charge-density mixing is now
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performed on one pool, broadcast to all others, to prevent trouble.
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* upftools: fhi2upf converter of v.5 introduced a small error in some cases
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* Small error in the calculation of rPW86 functional, due to a mismatch
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between its previous definition (Slater exchange contained in GGA) and
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the check on the rho=>0, grad rho=>0 limits. Note that a similar problem
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might also affect hcth, olyp, m06l functionals.
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The new PBEQ2D functional (introduced in 5.0.1) was also not correct.
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* NEB calculation can get stuck if the code tries to read &ions namelist
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in the PWscf-related input section
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* NEB: spurious blank character appearing in lines longer than 80 characters
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with Intel compiler (same problem that was previously fixed in PWscf)
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* PH: bug in symmetrization in some special cases (supercells of graphene)
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* PH: bug in restart when the code stops during self consistency
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* PH: ph.x with images wasn't working any longer
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* PH: electron_phonon='simple' wasn't working together with ldisp=.true.
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* PH: images with a single q point were not collecting properly the files.
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* PH: grid splitting of irrep + single q point + wf_collect=.true.
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was not working
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New in 5.0.1 version
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* vdW-DF functional and DFT-D extended to CP (experimental)
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* PWscf: Noncollinear/spin-orbit Berry Phases (experimental)
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* New functionals: SOGGA, M06L (courtesy of Yves Ferro),
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PBEQ2D (courtesy of Letizia Chiodo)
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Incompatible changes in 5.0.1 version:
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* Variable "amconv" removed from constants.f90, use "amu_ry" instead
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* ld1.x no longer generates pseudopotentials into UPF v.1
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Fixed in 5.0.1 version
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* Funny frequencies from matdyn.x if masses were read from file
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* Stress calculation in parallel execution was wrong in the
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Gamma-only case when ScaLAPACK was present (v.5.0 only)
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* Misc compilation problems with old compilers
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New in 5.0 version
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* More ways of calculating electron-phonon coefficients.
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* Full DFT+U scheme (with J and additional parameters) implemented.
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Should work also for fully-relativistic calculations.
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* band parallelization for Green function sum in EXX (memory replication).
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Incompatible changes in 5.0 version:
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* Postprocessing codes dos.x, bands.x, projwfc.x, now use
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namelist &dos, &bands, &projwfc respectively, instead of &inputpp
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* Directory reorganization: whole packages into subdirectories,
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almost nothing is in the same directory where it used to be.
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* atomic masses in the code are in amu unless otherwise stated
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* Options 'cubic'/'hexagonal' to CELL_PARAMETERS removed: it is no
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longer useful, the code will anyway find the correct sym.ops.
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* Options 'bohr'/'angstrom'/'alat' to CELL_PARAMETERS implemented
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* -DEXX no longer required for exact exchange or hybrid functionals
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* PHonon: input variable 'elph' replaced by 'electron_phonon'
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Fixed in 5.0 version
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* Missing checks for unimplemented cases with electric fields
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* CP with electric fields wasn't working any longer in parallel
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due to an unallocated variable
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* VERY NASTY bug: exchange-correlation keyword 'PW91' was incorrectly
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interpreted (PZ LDA instead of PW) in all 4.3.x versions
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* A few glitches when the standard input is copied to file
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* PW: LDA+U crash in the final step of a vc-relax run, due to a
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premature deallocation of a variable
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* PW: constraint 'atomic direction' on noncolinear magnetization
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wasn't working properly
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* PW: tetrahedra were not working with magnetic symmetries,
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and not yet working in the noncolinear case as well.
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* Velocity rescaling in variable-cell MD wasn't really working
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* Workaround for frequent crashes in PAW with vc-relax
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* In some cases spin-polarized HSE was yielding NaN's
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* Two instances of an array not always allocated passed as variable to
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routine (init_start_k and dynmatrix.f90) - harmless but not nice
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* disk_io='low' or 'none' wasn't working if a wavefunction file from a
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previous run was found
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* CP + OpenMP without MPI wasn't working with ultrasoft pseudopotentials
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* Bug in CASINO to UPF converter
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* Bug in k-point generation in the noncollinear case
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* ESM with spin polarization fixed
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* Weird problem with irreps in PHonon
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* Bug in turbo_lanczos.x . Restarts of polarizations other than ipol=1
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or ipol=4 were not working properly due to buggy test_restart routine.
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New in 4.3.2 version
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* A few crystal lattices can be specified using the traditional
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crystallography parameter (labelled with negative ibrav values)
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* A few extensions to PP format converters, conversion to UPF v.2
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* C09 GGA Exchange functional, courtesy of Ikutaro Hamada
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Fixed in 4.3.2 version
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* Bugfix for pw2casino: total energies should now agree with pwscf total
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energies for any number of nodes/k-points, also for hybrid functionals.
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Note: bwfn files produced before and after this patch will differ!
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* Funny results in the last step of variable-cell optimization,
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due to bad symmetrization in presence of fractional translations
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* OpenMP crash with PAW
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* Removed lines in iotk that confused some preprocessors
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* More glitches with new xc functionals, compatibility with
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previous cases: HF, OEP, PZ
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* Variable-cell optimization at fixed volume broke hexagonal symmetry
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* NEB: possible problem in parallel execution (if command-line arguments
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are not available to all processors) avoided by broadcasting arguments
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* PWGui documentation updated to reflect cvs to svn switch
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* Some formats increased to fit printout of large cells
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* PW: the cell volume omega must be positive definite even when the
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lattice vectors form a left-handed set
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* PW: a bad initialization (of becsum) in the paw spin/orbit case
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made the convergence more difficult
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* PW: couldn't read any longer data files written by previous versions
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* PHonon: problem with the D_4h group when the matrices of the group
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are not in the same order as in the routine cubicsym
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* Yet another LDA+CPU+U fix: forces were wrong in spin-polarized case
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* PW was not stopping anymore when two inconsistent dft were given
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* atomic: default for non-local correlation is set to " " AND upf%dft
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is trimmed before being written by write_upf_v2.f90. Therefore older
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versions of pw will still work if no vdW is present
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* inlc label for vdw-df is set as VDW1, consistently with the comment and
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needed to avoid matching conflict with VDW2
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New in 4.3.1 version:
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* New, improved version of GIPAW (available as a separate package)
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* Effective Screening Medium (Otani and Sugino PRB 73 115407 (2006).
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* CP: faster implementation of LDA+U
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Fixed in 4.3.1 version:
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* atomic: behavior of which_augfun='PSQ' made consistent with documentation
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* CP: LDA+U buggy; PLUMED wasn't working
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* Misc compilation and configure problems: line exceeding 132 characters,
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syntax not accepted by some compilers, pathscale+mpif90 not recognized,
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etc.
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* PW: nasty out-of-bound bug leading to mysterious crashes or
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incorrect results in some variable-cell calculations. Also in
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variable-cell: last scf step could crash due to insufficient
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FFT grid if the final cell was larger than the initial one
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* PW: minor bug in damped dynamics (hessian matrix incorrectly reset)
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* PW: bug in LDA+U forces for the Gamma-only case
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* Electron-Phonon code wasn't working any longer in serial execution
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* PH with input variable "fildrho" and D3 were not working due to
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inconsistencies in the calls to io_pattern
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* PWCOND: fixed bug when the write/read option is used for the case
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of different leads.
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* NEB + nonlocal exchange (DF-vdW) or hybrid functionals wasn't working
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* NEB: incorrect parsing of intermediate images fixed
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* HSE numerical problems in function expint
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* XSPECTRA wasn't working any longer due to missing updates to
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read_file_xspectra.f90
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* epsilon.f90: the term 1 must be added to diagonal components only!
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New in 4.3 version:
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* CP only, experimental: parallelization over Kohn-Sham states
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* Dispersion interactions (van der Waals) with nonlocal functional
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* Additions to projwfc: k-resolved DOS, LDOS integrated in selected
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real-space regions
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* Constant-volume variable-cell optimization
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* Non-colinear and spin-orbit PAW
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* Penalty functional technique in DFT+U calculations (CP only)
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Incompatible changes in 4.3 version:
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* pw.x no longer performs NEB calculations. NEB is now computed
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by a separate code, NEB/neb.x . NEB-specific variables are no longer
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read by pw.x; they are read by neb.x after all pw.x variables
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* NEB for cp.x no longer available
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* iq1,iq2,iq3 removed from input in ph.x; use start_q, last_q instead
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* Several global variables having the same meaning and different names
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in CP and in all the other codes (PW) have been given a common name.
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Calls to fft also harmonized to the CP interface fwfft/invfft:
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Old (CP) New (PW) Old (PW) New (CP)
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nnr/nnrx nrxx nrx[123] nr[123]x
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nnrs/nnrsx nrxxs nrx[123]s nr[123]sx
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ngml ngl ig[123] mill (replaces mill_l)
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ngmt ngm_g
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ngs ngms cft3/cft3s fwfft/invfft
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ngst ngms_g
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g gg
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gx g
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gcuts gcutms
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ecutp ecutrho
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ecutw ecutwfc
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gzero/ng0 gstart
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np, nm nl, nlm
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nps, nms nls, nlsm
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Fixed in 4.3 version:
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* CP: Input external pressure is in KBar and not in GPa like it was
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formerly in CP. Input value for variable "press" in cell namelist
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should be given in KBar as stated in the documentation!
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* CP: incorrect stress calculated in the spin-polarized case
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* CP: memory leak in LDA+U calculations
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* CPPP: spurious line in all versions since 4.2 was causing an error
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* PW: LSDA + Gamma tricks + task groups = not working.
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Also: pw.x -ntg 1 was activating task groups (harmless)
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* PW: corrected an old bug for Berry's phase finite electric field
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calculations with non-orthorhombic simulation cells. Also fixed
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an old but minor bug on averaging of Berry phases between strings
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* PW: problem with symmetrization in the noncollinear case
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* PW: tetrahedra+noncolinear case fixed (courtesy of Yurii Timrov)
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* option -D__USE_3D_FFT wasn't working any longer in v.4.2.x
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* PP: calculation of ILDOS with USPP wasn't working in v.4.2.x
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* PH: elph=.true. and trans=.false. was not working any longer.
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* PH: electron-phonon data file for q2r.x was not properly written in
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some cases (-q not in the star of q). Also: questionable syntax
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for formats in lambda.f90 was not accepted by gfortran
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* D3: k-point parallelization fixed again
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Fixed in version 4.2.1:
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* CP: problem in electronic forces with OpenMP parallelization
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* real-space Q functions (tqr=.true.) not working in noncollinear case
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* XC potential in CP was not initialized when condition (rho > 10^(-30))
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was not satisfied; this is usually harmless but potentially dangerous
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* CP could not read data written from PW in spin-polarized cases
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* In at least some cases, cpmd2upf.x was yielding incorrect PPs
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* support for MKL incomplete (only in packaged version, not in cvs)
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* glitch in pw2wannier if / missing at the end of outdir
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* linking error when compiling qexml
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* misc problems in plotband.f90
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* the new G-space symmetrization was not working properly
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for the magnetization in the noncollinear case
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* CP: incorrect results in parallel execution if the card K_POINTS
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was present in input and contained a point different from Gamma
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* D3: Fermi energy shift was only symmetrized on the sub-set of the
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symmetry operations that leave q unchanged.
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* plot_io.f90: for large celldm(1), there was no space between ibrav
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and celldm. Courtesy of E. Li.
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* A problem in projwfc in the spin-orbit case introduced in version 4.1.3.
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Courtesy of R. Mazzarello.
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New in version 4.2:
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* Removal of duplicated and unused routines
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* Major reorganization of the distribution itself:
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external packages no longer in the repository
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* New package GWW for GW calculations with Wannier functions
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* Grid parallelization for the phonon code, code cleanup
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* Better OpenMP+MPI parallelization
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* Real-space PP non-local projectors (experimental)
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* Martyna-Tuckerman algorithm for isolated systems
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* Better q=>0 limit for Exact-Exchange calculations
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* HSE functional
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* Bug fixes and output cleanup for cp.x autopilot
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* Parallel symmetrization in G-space
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Fixed in version 4.2:
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* A few occurrences of uninitialized variables and of incorrect INTENT
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* The value of DFT set in input (instead of DFT read from PP files) was
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ignored by all codes using the data file (phonon, postprocessing, etc)
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* PW: glitches in restart (now it works also with exact exchange)
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* D3: real-space contribution to the Ewald term was incorrect, since the
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initial release. Since such term is usually very small, the error was
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also very small. Also: preconditioning was not properly implemented,
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causing unnecessary slow convergence
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Incompatible changes in version 4.2:
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* changed defaults:
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startingwfc='atomic+random' in pw.x (instead of 'atomic')
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* calculations 'fpmd', 'fpmd-neb' removed from CP: use 'cp' or 'neb'
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instead
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* calculation 'metadyn' and related variables removed from PW and CP:
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use the "plumed" plugin for QE to perform metadynamics calculations
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* nelec, nelup, neldw, multiplicity variables removed from input:
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use tot_charge and tot_magnetization instead
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* calculation of empty Kohn-Sham states, and related variables, removed
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from cp.x: use option disk_io='high' in cp.x to save the charge density,
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read the charge density so produced with pw.x, specifying option
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"calculation='nscf'" or "calculation='bands'"
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* "xc_type" input variable in cp.x replaced by "input_dft" (as in pw.x)
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* ortho_para variable removed from input (CP); diagonalization='cg-serial',
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'david-serial', 'david-para', 'david-distpara', removed as well
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Use command-line option "-ndiag N" or "-northo N" to select how
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many processors to use for linar-algebra (orthonormalization or
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subspace diagonalization) parallelization. Note that the default value
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for ndiag/northo has changed as well: 1 if ScaLAPACK is not compiled,
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Nproc/2 if Scalapack is compiled
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* "stm_wfc_matching" removed from pp.x
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Fixed in version 4.1.3:
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* CP: electric enthalpy wasn't working properly with spin polarization
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* PWCOND: Bug fix in automatic generation of 2D k-points
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* bug in PAW negatively affected convergence (but not the results)
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* possible out-of-bound errors in divide_class and divide_class_so
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* non initialized variables in PAW charge density plotting
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Fixed in version 4.1.2:
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* fixed nonstandard C construct in memstat.c that picky compilers didn't like
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* PBEsol keyword wasn't properly recognized
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* call to invsym with overlapping input and output matrix could
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result in bogus error message
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* cp.x: update of dt with autopilot wasn't working
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* for some magnetic point groups, having rotation+time reversal
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symmetries, the k-point reduction was not correctly done
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* wavefunctions for extrapolation written to wfcdir and not to outdir
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* Some constraints were not working in solids, due to an incorrect
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estimate of the maximum possible distance between two atoms
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* Parallel execution of D3 wasn't working in at least some cases
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(e.g. with k-point parallelization) since a long time
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* restart of phonon code with PAW wasn't working
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Fixed in version 4.1.1:
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* newly added DFT-D wasn't working properly with k-point parallelization
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* Gamma-only phonon code wasn't working any longer if pseudopotentials
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with nonlinear core correction were used
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* Check of lspinorb flag consistency between left/right lead and
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scattering region in pwcond.x was not working properly; wrong
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print-out of E-Ef when Nchannels=0 also fixed.
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* Check on convergence of variable-cell damped dynamics was not
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working as expected in the presence of constraints
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* Velocity rescaling in CP was not working, and it was performed
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also if not required when ion velocities were set to 'random'
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* ESPRESSO_TMPDIR is caught by gipaw.x as well
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* Phonon calculation could not be performed with only local PPs
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* Small error in the definition of the saw-tooth potential for slab
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calculations with E-field: the "physical" dimensions of the R-space
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grid are nr1,nr2,nr3 NOT nrx1,nrx2,nrx3
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* Misc compilation problem for: gfortran v.4.1 (casino2upf),
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pathscale 3.2 (mp_base), xlf 12.1 (buggy compilation of iotk)
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* Possible memory leak in PW/update_pot.f90
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* Spin-polarized calculations in CP had a bug since v.4.1 when using
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parallel distributed diagonalization ("ortho" group)
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* FFT glitches: Nec SX routines were not properly called,
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OpenMP was not compatible with all FFTs
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* augmentation charges in real space (tqr=.true.) and k-point
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parallelization (pools) was not working due to bogus check
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* fhi2upf.x : fixed segmentation fault in some cases with ifort
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* OLYP XC functional was incorrectly flagged as Meta-GGA
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(courtesy of Latevi Max Lawson Daku)
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* Minor corrections and extensions to the documentation
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New in version 4.1:
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* New exchange-correlation functionals:
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PBEsol and WC (courtesy of Willam Parker, Ohio State U.)
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LDA with finite-size corrections (Kwee, Zhang, Krakauer,
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courtesy of Ester Sola and Dario Alfe)
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* Dispersion calculation with DFT-D (Grimme)
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* mixed openMP-MPI parallelization (very experimental)
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Fixed in version 4.1:
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* the sum of all nuclear forces is no longer forced to zero in
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Car-Parrinello dynamics. Forcing them to zero was not completely
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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
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for alpha (found by Giovanni Cantele)
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* postprocessing routines: problems with unallocate pointers
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passed to subroutine plot_io fixed (found by various people)
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* postprocessing with ibrav=0 was not working properly
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* rather serious bug in cinitcgg (used by conjugate-gradient
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diagonalization) could produce mysterious crashes. The bug
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appeared in version 1.1.1.
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* pplib/dos.f90 was not plotting the expected energy window
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* pplib/chdens.F90, pplib/average.F90 : wrong call to setv
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could cause an out-of-bound error
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Fixed in version 1.1.2 (f90) :
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* a check on the number of arguments to command line in parallel
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execution was added - Intel compiler crashes if attempting to
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read a nonexistent argument
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* tmp_dir was incorrectly truncated to 35 characters in
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parallel execution
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* variable "kfac" was not deallocated in stres_knl. A crash in
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variable-cell MD could result.
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* an inconsistent check between the calling program (gen_us_dj)
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and the routine calculating j_l(r) (sph_bes) could result in
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error stop when calculating stress or dielectric properties
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* errors at file close in pw.x and phonon.x in some cases
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* tetrahedra work for parallel execution
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(ltetra is now distributed in bcast_input)
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* fixed some problems in automatic dependencies (Giovanni Cantele)
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Fixed in version 1.1.1 (f90) and 1.0.3 (f77) :
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* LSDA calculations need either gaussian broadening or tetrahedra
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but no input check was performed
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* restarting from a run interrupted at the end of self-consistency
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yielded wrong forces
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* projwave.F (projection over atomic functions) was not working
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with atoms having semicore states (found by Seungwu Han)
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* stm.F : option stm_wfc_matching was not working properly
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if symmetry was present (no symmetrization was performed)
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* dynmat.x : displacement patterns in "molden" format were
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incorrectly divided by the square root of atomic masses
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* d3: misc. problems in parallel execution fixed
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Fixed in version 1.1.0 (f90) and 1.0.2 (f77) :
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* an inconsistency in the indexing of pseudopotential arrays could
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yield bad dielectric tensors and effective charges if atoms where
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not listed as first all atoms of type 1, then all atoms of type 2,
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and so on (found by Nathalie Vast)
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* phonon with ibrav=0 was not working (info on symm_type was lost:
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found by Michele Lazzeri)
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* the generation of the two random matrices needed in the calculation
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of third order derivatives was incorrect because the random seed
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was not reset. This produced crazy results for q<>0 calculations.
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* the check on existence of tmp_dir did not work properly on
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Compaq (formerly Dec) alphas (thanks to Guido Roma and Alberto
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Debernardi).
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* a system containing local pseudopotentials only (i.e. H)
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produced a segmentation fault error
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* getenv was incorrectly called on PC's using Absoft compiler:
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the default pseudopotential directory was incorrect
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* out-of-bound bug in pplib/dosg.f fixed. It could have caused
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mysterious crashes or weird results in DOS calculations using
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gaussian broadening. Thanks to Gun-Do Lee for fixing the bug.
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* a missing initialization to zero in gen_us_dy.F could have
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yielded a wrong stress in some cases
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* phonons in an insulator did not work if more bands (nbnd)
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were specified than filled valence band only
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* electron-phonon calculation was incorrect if nonlocal PPs
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were used (that is, almost always)
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* Real space term in third order derivative of ewald energy
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was missing (not exactly a bug, but introduced a small error
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that could be not negligible in some cases)
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* bad call in dynmat.f corrected
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* compilation problems for PC clusters fixed (thanks to Nicola Marzari)
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Fixed in version 1.0.1:
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* recovering from a previous run in pw.x did not work on PC's
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* recovering from a previous run in pw.x did not work for stress
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calculation
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* poolrecover did not compile on some machines (thanks to Eric Wu)
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* PC with absoft compiler (and maybe other cases as well):
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bad type conversions for REAL and CMPLX resulted in poor
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convergence in some test cases. DCMPLX, DREAL used instead.
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* Asymptotic high- and low-density formulae used in PW91 and PBE
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unpolarized functionals gave a small but not negligible error,
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leading to bad convergence of structural optimization
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